# compounds

entry: C13812
name: --- - Clavulone II
formula: C25H34O7
kcf:
ATOM        32
            1   C2b C    12.6127  -10.2872
            2   C2b C    11.3788   -9.5580
            3   C2y C    10.1476  -10.4213
            4   C1z C    10.1415  -11.8530
            5   C5x C     8.7883   -9.9881
            6   C2x C     8.8061  -12.2920
            7   C1b C    11.2800  -12.7901
            8   C2x C     7.9579  -11.1489
            9   C2b C    12.5072  -12.0864
            10  O5x O     8.3373   -8.6306
            11  C2b C    13.9079  -12.0836
            12  C1b C    15.1019  -12.7724
            13  C1b C    16.2959  -12.0836
            14  C1b C    17.4900  -12.7724
            15  C1b C    18.6840  -12.0836
            16  C1a C    19.8782  -12.7724
            17  O7a O    10.1475  -13.2740
            18  C7a C    10.1475  -14.5875
            19  C1a C     9.0695  -15.2443
            20  O7a O    11.3195  -15.2443
            21  C2b C    13.8323   -9.5995
            22  C1c C    15.0321  -10.3086
            23  O7a O    16.2428  -11.0153
            24  C1b C    15.7343   -9.1044
            25  C1b C    17.1350   -9.1044
            26  C7a C    17.8353   -7.8905
            27  O7a O    19.2360   -7.8901
            28  O7a O    17.1346   -6.6777
            29  C1a C    17.8327   -5.4619
            30  C7a C    17.6400  -10.7800
            31  O7a O    18.3400   -9.6133
            32  C1a C    18.7600  -11.3867
BOND        32
            1     1   2 1
            2     3   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     6   8 2
            9     2   3 2
            10    5  10 2
            11    9  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    4  17 1 #Up
            18   17  18 1
            19   18  19 1
            20   18  20 2
            21    1  21 2
            22   21  22 1
            23   22  23 1 #Up
            24   22  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 2
            28   26  28 1
            29   28  29 1
            30   23  30 1
            31   30  31 2
            32   30  32 1


entry: C13813
name: --- - Clavulone III
formula: C25H34O7
kcf:
ATOM        32
            1   C2b C    11.3980   -9.5910
            2   C2y C    10.1470  -10.4250
            3   C1z C    10.1470  -11.8614
            4   C5x C     8.8033  -10.0080
            5   C2x C     8.8033  -12.3247
            6   C1b C    11.3053  -12.7881
            7   C2x C     7.9693  -11.1664
            8   C2b C    12.5100  -12.0930
            9   O5x O     8.3400   -8.6644
            10  C2b C    13.9464  -12.0930
            11  C1b C    15.1047  -12.7881
            12  C1b C    16.3093  -12.0930
            13  C1b C    17.5141  -12.7881
            14  C1b C    18.7187  -12.0930
            15  C1a C    19.9234  -12.7881
            16  O7a O    10.1470  -13.2977
            17  C7a C    10.1470  -14.5951
            18  C1a C     9.0814  -15.2437
            19  O7a O    11.3517  -15.2437
            20  C2b C    11.3980   -8.2011
            21  C2b C    12.6027   -7.5060
            22  C1c C    12.6027   -6.1161
            23  C1b C    13.8073   -5.4210
            24  C1b C    15.0121   -6.1161
            25  C7a C    16.2631   -5.4210
            26  O7a O    11.3990   -5.4208
            27  C7a C    10.1794   -6.1248
            28  C1a C     8.9554   -5.4180
            29  O7a O    10.1792   -7.5115
            30  O7a O    17.4434   -6.1288
            31  O7a O    16.2397   -4.0141
            32  C1a C    17.5108   -3.3340
BOND        32
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     3   6 1
            5     4   7 1
            6     6   8 1
            7     5   7 2
            8     1   2 2
            9     4   9 2
            10    8  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    3  16 1 #Up
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20    1  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   22  26 1 #Down
            27   26  27 1
            28   27  28 1
            29   27  29 2
            30   25  30 2
            31   25  31 1
            32   31  32 1


entry: C13814
name: --- - Clavulone IV
formula: C25H34O7
kcf:
ATOM        32
            1   C2b C    12.1912  -11.1313
            2   C2y C    10.9402  -11.9653
            3   C1z C    10.9402  -13.4016
            4   C5x C     9.5966  -11.5483
            5   C2x C     9.5966  -13.8649
            6   C1b C    12.0985  -14.3282
            7   C2x C     8.7626  -12.7066
            8   C2b C    13.3031  -13.6332
            9   O5x O     9.1333  -10.2047
            10  C2b C    14.7394  -13.6332
            11  C1b C    15.8977  -14.3282
            12  C1b C    17.1022  -13.6332
            13  C1b C    18.3069  -14.3282
            14  C1b C    19.5115  -13.6332
            15  C1a C    20.7161  -14.3282
            16  O7a O    10.9402  -14.8378
            17  C7a C    10.9402  -16.1351
            18  C1a C     9.8747  -16.7837
            19  O7a O    12.1449  -16.7837
            20  C2b C    12.1912   -9.7415
            21  C2b C    13.3958   -9.0464
            22  C1c C    14.6054   -9.7525
            23  C1b C    15.8191   -9.0528
            24  C1b C    17.0323   -9.7528
            25  C7a C    18.2456   -9.0528
            26  O7a O    19.4577   -9.7531
            27  O7a O    18.2460   -7.6529
            28  C1a C    19.4583   -6.9535
            29  O7a O    14.6017  -11.1527
            30  C7a C    15.9600  -11.5267
            31  C1a C    16.9101  -10.5902
            32  O7a O    16.3597  -12.7881
BOND        32
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     3   6 1
            5     4   7 1
            6     6   8 1
            7     5   7 2
            8     1   2 2
            9     4   9 2
            10    8  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    3  16 1 #Up
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20    1  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 2
            27   25  27 1
            28   27  28 1
            29   22  29 1 #Up
            30   29  30 1
            31   30  31 1
            32   30  32 2


entry: C13815
name: --- - Tetrapentylammonium
formula: C20H44N
kcf:
ATOM        21
            1   C1a C     4.6667   -8.7267
            2   C1b C     5.8791   -8.0267
            3   C1b C     7.0915   -8.7267
            4   C1b C     8.3040   -8.0267
            5   C1b C     9.5164   -8.7267
            6   N1d N    10.7288   -8.0267 #+
            7   C1b C    11.9413   -8.7267
            8   C1b C    13.1537   -8.0267
            9   C1b C    14.3661   -8.7267
            10  C1b C    15.5786   -8.0267
            11  C1a C    16.7910   -8.7267
            12  C1b C    11.4333   -6.8142
            13  C1b C    10.7333   -5.6018
            14  C1b C    11.4333   -4.3894
            15  C1b C    10.7333   -3.1769
            16  C1a C    11.4333   -1.9645
            17  C1b C    10.0333   -9.2391
            18  C1b C    10.7333  -10.4515
            19  C1b C    10.0333  -11.6640
            20  C1b C    10.7333  -12.8764
            21  C1a C    10.0333  -14.0888
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16    6  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1


entry: C13816
formula: C18H28O3
name:
--- 
- (9R,13R)-12-Oxo-phytodienoic acid
- (9R,13R)-12-Oxo-phyto-10Z,15Z-dienoic acid
- (10Z,15Z)-(9R,13R)-12-Oxophyto-10,15-dienoic acid

kcf:
ATOM        21
            1   C1y C    15.1200   -5.7400
            2   C1y C    15.1200   -7.1400
            3   C2x C    13.7667   -5.3200
            4   C1b C    16.3333   -4.9933
            5   C5x C    13.8133   -7.5600
            6   C1b C    16.3333   -7.8400
            7   C2x C    12.9733   -6.4400
            8   C1b C    17.5467   -5.6933
            9   O5x O    13.4400   -8.9133
            10  C2b C    17.5467   -7.1400
            11  C1b C    18.7133   -4.9933
            12  C2b C    18.9467   -7.1400
            13  C1b C    19.9733   -5.6933
            14  C1b C    20.1600   -7.8400
            15  C1b C    21.1400   -4.9933
            16  C1a C    21.3733   -7.0933
            17  C1b C    22.4000   -5.6467
            18  C1b C    23.5667   -4.9467
            19  C6a C    24.7800   -5.6467
            20  O6a O    25.9933   -4.9467
            21  O6a O    24.7800   -7.0467
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    5   7 1


entry: C13817
name: --- - 8-Br-cGMP - 8-Bromocyclic GMP
formula: C10H11BrN5O7P
kcf:
ATOM        24
            1   C8y C    16.3444  -10.0095
            2   N4y N    15.2861   -9.2769
            3   C8y C    17.5713   -9.1082
            4   N5x N    16.4781  -11.4224
            5   C1y C    14.0010   -9.6896
            6   C8y C    15.7570   -7.8870
            7   N5x N    17.1991   -7.8929
            8   C8y C    18.8215   -9.6606
            9   C8y C    17.7982  -12.0098
            10  C1y C    13.5765  -10.9339
            11  O2x O    12.8730   -8.8465
            12  N4x N    18.9785  -11.1374
            13  O5x O    19.9204   -8.8408
            14  N1a N    17.9551  -13.4750
            15  C1y C    12.2043  -10.9339
            16  O1a O    14.2278  -12.0679
            17  C1y C    11.7741   -9.6315
            18  O2x O    11.2158  -11.9166
            19  C1x C    10.4484   -9.2013
            20  P1b P     9.7041  -11.4923
            21  O2x O     9.4133  -10.1316
            22  O1c O     9.6924  -12.8819
            23  O3b O     8.4016  -11.0038
            24  X   Br   14.9524   -6.7595
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1
            17   15  18 1 #Down
            18   17  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23    6   7 2
            24    9  12 1
            25   15  17 1
            26   20  21 1
            27    6  24 1


entry: C13818
name: --- - F4-Neuroprostane (4-series)
formula: C22H34O5
kcf:
ATOM        27
            1   C1y C    13.6763  -14.0116
            2   C1b C    14.8690  -14.7272
            3   C1y C    13.6763  -12.6280
            4   C1y C    12.2927  -12.1986
            5   C1x C    11.4816  -13.3437
            6   C1y C    12.2927  -14.4887
            7   O1a O    11.8332  -10.8430
            8   O1a O    11.8544  -15.8512
            9   C2b C    14.9045  -11.9236
            10  C2b C    16.1347  -12.6334
            11  C1c C    17.3650  -11.9236
            12  C1b C    18.5952  -12.6334
            13  O1a O    17.3650  -10.5041
            14  C1b C    19.8254  -11.9236
            15  C6a C    21.0556  -12.6334
            16  O6a O    22.2847  -11.9232
            17  O6a O    21.0561  -13.6744
            18  C2b C    16.0874  -14.0055
            19  C2b C    17.5069  -14.0055
            20  C1b C    18.7350  -14.7136
            21  C2b C    19.9310  -14.0030
            22  C2b C    21.3313  -14.0030
            23  C1b C    22.5449  -14.7032
            24  C2b C    23.7585  -14.0030
            25  C2b C    25.1588  -14.0030
            26  C1b C    26.3667  -14.7000
            27  C1a C    27.5800  -14.0000
BOND        27
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     6   8 1
            9     3   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   11  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 2
            18    2  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 1


entry: C13819
name: --- - F4-Neuroprostane (7-series)
formula: C22H34O5
kcf:
ATOM        27
            1   C1y C    11.4446  -13.9903
            2   C1b C    12.6237  -14.6978
            3   C1y C    11.4446  -12.6225
            4   C1y C    10.0768  -12.1980
            5   C1x C     9.2749  -13.3300
            6   C1y C    10.0768  -14.4620
            7   O1a O     9.6225  -10.8578
            8   O1a O     9.6435  -15.8090
            9   C2b C    12.6588  -11.9261
            10  C2b C    13.8750  -12.6278
            11  C1c C    15.0913  -11.9261
            12  C1b C    16.3075  -12.6278
            13  O1a O    15.0913  -10.5228
            14  C2b C    17.5237  -11.9261
            15  C2b C    13.8283  -13.9843
            16  C2b C    15.2316  -13.9843
            17  C1b C    16.4457  -14.6843
            18  C2b C    17.6281  -13.9818
            19  C2b C    19.0124  -13.9818
            20  C1b C    20.2122  -14.6741
            21  C1a C    21.4119  -13.9818
            22  C2b C    18.9342  -11.9388
            23  C1b C    20.1543  -12.6431
            24  C1b C    21.3673  -11.9433
            25  C6a C    22.5803  -12.6431
            26  O6a O    23.7921  -11.9429
            27  O6a O    22.5807  -14.0427
BOND        27
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     6   8 1
            9     3   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   11  13 1
            14   12  14 1
            15    2  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 1
            22   14  22 2
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 2


entry: C13820
name: --- - Chromanol 293B
formula: C15H20N2O4S
kcf:
ATOM        22
            1   C8x C    12.2263   -8.0263
            2   C8y C    12.2263   -9.4263
            3   C8x C    13.4389  -10.1263
            4   C8y C    14.6512   -9.4263
            5   C8y C    14.6512   -8.0263
            6   C8x C    13.4389   -7.3264
            7   C1y C    15.8636  -10.1263
            8   C1y C    17.0760   -9.4263
            9   C1z C    17.0760   -8.0263
            10  O2x O    15.8636   -7.3264
            11  C1a C    17.7795   -6.8131
            12  C1a C    18.4795   -8.0263
            13  O1a O    18.2910  -10.1278
            14  N1c N    15.8635  -11.5262
            15  S4a S    14.6532  -12.2250
            16  C1a C    17.0780  -12.2274
            17  O3c O    13.9521  -11.0116
            18  O3c O    15.3519  -13.4378
            19  C1b C    13.4400  -12.9250
            20  C1a C    12.2269  -12.2241
            21  C3b C    11.0141  -10.1262
            22  N3a N     9.7994  -10.8249
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13    9  12 1
            14    8  13 1 #Down
            15    7  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   15  18 2
            20   15  19 1
            21   19  20 1
            22    2  21 1
            23   21  22 3


entry: C13821
name: --- - 1-Hexadecyl hexadecanoate
formula: C32H64O2
kcf:
ATOM        34
            1   C1a C     3.9667  -10.2200
            2   C1b C     5.1791   -9.5200
            3   C1b C     6.3915  -10.2200
            4   C1b C     7.6040   -9.5200
            5   C1b C     8.8164  -10.2200
            6   C1b C    10.0288   -9.5200
            7   C1b C    11.2413  -10.2200
            8   C1b C    12.4537   -9.5200
            9   C1b C    13.6662  -10.2200
            10  C1b C    14.8786   -9.5200
            11  C1b C    16.0910  -10.2200
            12  C1b C    17.3035   -9.5200
            13  C1b C    18.5159  -10.2200
            14  C1b C    19.7283   -9.5200
            15  C1b C    20.9408  -10.2200
            16  C7a C    22.1532   -9.5200
            17  O7a O    23.3656  -10.2200
            18  C1a C     4.8067  -12.5067
            19  C1b C     6.0191  -11.8067
            20  C1b C     7.2315  -12.5067
            21  C1b C     8.4440  -11.8067
            22  C1b C     9.6564  -12.5067
            23  C1b C    10.8688  -11.8067
            24  C1b C    12.0813  -12.5067
            25  C1b C    13.2937  -11.8067
            26  C1b C    14.5062  -12.5067
            27  C1b C    15.7186  -11.8067
            28  C1b C    16.9310  -12.5067
            29  C1b C    18.1435  -11.8067
            30  C1b C    19.3559  -12.5067
            31  C1b C    20.5683  -11.8067
            32  C1b C    21.7808  -12.5067
            33  C1b C    22.9932  -11.8067
            34  O7a O    22.1532   -8.1201
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   17  33 1
            33   16  34 2


entry: C13822
name: --- - 2S,3R-Didecanoyl-docosane-2,3-diol
formula: C42H82O4
kcf:
ATOM        46
            1   C1a C     2.0533   -6.2534
            2   C1b C     3.2658   -6.9534
            3   C1b C     4.4782   -6.2534
            4   C1b C     5.6906   -6.9534
            5   C1b C     6.9031   -6.2534
            6   C1b C     8.1155   -6.9534
            7   C1b C     9.3279   -6.2534
            8   C1b C    10.5404   -6.9534
            9   C1b C    11.7528   -6.2534
            10  C1b C    12.9653   -6.9534
            11  C1b C    14.1777   -6.2534
            12  C1b C    15.3901   -6.9534
            13  C1b C    16.6026   -6.2534
            14  C1b C    17.8150   -6.9534
            15  C1b C    19.0274   -6.2534
            16  C1b C    20.2399   -6.9534
            17  C1b C    21.4523   -6.2534
            18  C1b C    22.6647   -6.9534
            19  C1b C    23.8772   -6.2534
            20  C1c C    25.0896   -6.9534
            21  C1c C    26.5067   -6.9534
            22  C1a C    27.4867   -5.9734
            23  O7a O    24.7285   -8.3013
            24  O7a O    27.0424   -8.2468
            25  C7a C    23.7421   -9.2953
            26  C1b C    24.1026  -10.6481
            27  C1b C    23.1114  -11.6367
            28  C1b C    23.4719  -12.9895
            29  C1b C    22.4806  -13.9782
            30  C1b C    22.8412  -15.3309
            31  C1b C    21.8499  -16.3196
            32  C1b C    22.2105  -17.6723
            33  C1b C    21.2192  -18.6610
            34  C1a C    21.5798  -20.0138
            35  C7a C    28.1295   -9.1138
            36  C1b C    27.9449  -10.5016
            37  C1b C    29.0545  -11.3553
            38  C1b C    28.8699  -12.7431
            39  C1b C    29.9794  -13.5969
            40  C1b C    29.7948  -14.9846
            41  C1b C    30.9044  -15.8384
            42  C1b C    30.7198  -17.2262
            43  C1b C    31.8293  -18.0799
            44  C1a C    31.6447  -19.4677
            45  O7a O    22.3977   -8.9369
            46  O7a O    29.4421   -8.5856
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   20  19 1 #Down
            20   20  21 1
            21   21  22 1 #Down
            22   20  23 1 #Up
            23   21  24 1 #Up
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   24  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   25  45 2
            45   35  46 2


entry: C13823
name: --- - 11-Undecanolactone
formula: C11H20O2
kcf:
ATOM        13
            1   C7x C    13.5351   -7.6543
            2   O7x O    14.7477   -8.3544
            3   C1x C    12.3225   -8.3544
            4   C1x C    12.3216   -9.7546
            5   C1x C    11.1086  -10.4539
            6   C1x C    11.1081  -11.8549
            7   C1x C    12.3216  -12.5550
            8   C1x C    13.5340  -11.8545
            9   C1x C    14.7478  -12.5548
            10  C1x C    15.9607  -11.8540
            11  C1x C    15.9663  -10.4574
            12  C1x C    14.7562   -9.7523
            13  O7x O    13.5351   -6.2533
BOND        13
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12   2 1
            13    1  13 2


entry: C13824
name: --- - R-L3
formula: C25H20FN3O
kcf:
ATOM        30
            1   C8x C     8.9573   -8.7444
            2   C8x C     8.9573  -10.1447
            3   C8x C    10.1729  -10.8449
            4   C8x C    10.1729   -8.0442
            5   C8y C    11.3880  -10.1411
            6   C8y C    11.3814   -8.7444
            7   N1y N    12.4740   -7.8585
            8   C2y C    12.4939  -11.0103
            9   C5x C    13.8436   -8.1541
            10  N2x N    13.8617  -10.6862
            11  C1y C    14.4575   -9.4138
            12  C1b C    15.8527   -9.4091
            13  O5x O    14.7077   -7.0521
            14  C1a C    12.1488   -6.4964
            15  C8y C    12.1927  -12.3779
            16  C8y C    16.5570  -10.6194
            17  C8x C    15.9851  -11.9015
            18  N4x N    17.0298  -12.8364
            19  C8y C    17.9403  -10.7598
            20  C8y C    18.2348  -12.1257
            21  C8x C    19.5650  -12.5536
            22  C8x C    20.6006  -11.6155
            23  C8x C    20.3061  -10.2496
            24  C8x C    18.9759   -9.8217
            25  C8x C    10.8624  -12.7954
            26  C8x C    10.5613  -14.1630
            27  C8x C    11.5951  -15.1076
            28  C8x C    12.9299  -14.6846
            29  C8y C    13.2310  -13.3170
            30  X   F    14.5797  -12.9453
BOND        34
            1     6   7 1
            2     8  15 1
            3     3   5 2
            4    12  16 1
            5    17  18 1
            6     5   8 1
            7     6   4 2
            8    16  17 2
            9    18  20 1
            10   19  16 1
            11    7   9 1
            12    4   1 1
            13    8  10 2
            14    9  11 1
            15   10  11 1
            16   19  20 2
            17   20  21 1
            18   21  22 2
            19   22  23 1
            20   23  24 2
            21   24  19 1
            22    1   2 2
            23   11  12 1 #Up
            24    5   6 1
            25    9  13 2
            26    2   3 1
            27   15  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  15 1
            33    7  14 1
            34   29  30 1


entry: C13825
name: --- - O-Hexanoyl-adnosine monophosphate
formula: C16H24N5O8P
kcf:
ATOM        30
            1   N4y N    19.3323  -10.3386
            2   C8y C    18.0427   -9.9623
            3   C1y C    18.5487  -12.3872
            4   C8x C    20.0911   -9.2403
            5   C8y C    18.0647   -8.6173
            6   N5x N    16.8827  -10.6596
            7   O2x O    17.4319  -11.6344
            8   C1y C    18.2526  -13.7198
            9   N5x N    19.2829   -8.1914
            10  C8y C    16.8396   -7.9570
            11  C8x C    15.7449  -10.0178
            12  C1y C    16.3769  -12.4734
            13  C1y C    16.8335  -13.7198
            14  O1a O    19.1720  -15.1142
            15  N5x N    15.7202   -8.6604
            16  N1a N    16.8519   -6.4762
            17  C1b C    15.0873  -12.1095
            18  O1a O    16.0004  -14.9600
            19  O2b O    14.1249  -13.0472
            20  P1b P    12.7797  -13.0878
            21  O7a O    11.4347  -13.0878
            22  O1c O    12.7797  -11.6961
            23  O3b O    12.7673  -14.3801
            24  C7a C    10.7621  -11.8811
            25  O7a O    11.4347  -10.7150
            26  C1b C     9.3801  -11.8829
            27  C1b C     8.6858  -10.6842
            28  C1b C     7.2800  -10.6861
            29  C1b C     6.5786   -9.4751
            30  C1a C     5.1800   -9.4770
BOND        32
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 2
            25    5   9 1
            26   11  15 1
            27   12  13 1
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1


entry: C13826
name: --- - Retigabine - D-23129 - N-(2-Amino-4-(4-fluorobenzylamino)-phenyl) carbamic acid ethyl ester
formula: C16H18FN3O2
kcf:
ATOM        22
            1   C8x C     6.3933   -9.1933
            2   C8y C     6.3933  -10.5933
            3   C8x C     7.6058  -11.2933
            4   C8x C     8.8182  -10.5933
            5   C8y C     8.8182   -9.1933
            6   C8x C     7.6058   -8.4933
            7   C1b C    10.0320   -8.4925
            8   N1b N    11.2458   -9.1933
            9   C8y C    12.4589   -8.4929
            10  C8x C    13.6723   -9.1935
            11  C8y C    14.8848   -8.4935
            12  C8y C    14.8848   -7.0935
            13  C8x C    13.6713   -6.3930
            14  C8x C    12.4589   -7.0929
            15  N1b N    16.0991   -6.3933
            16  C7a C    17.3115   -7.0933
            17  O7a O    18.5240   -6.3933
            18  C1b C    19.7364   -7.0933
            19  C1a C    20.9488   -6.3933
            20  O7a O    17.3115   -8.4933
            21  N1a N    16.0985   -9.1943
            22  X   F     5.1809  -11.2933
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   16  20 2
            22   11  21 1
            23    2  22 1


entry: C13827
name: --- - Chloroform
formula: CHCl3
kcf:
ATOM        4
            1   C1c C    12.9733  -12.0400
            2   X   Cl   14.1858  -12.7400
            3   X   Cl   11.7609  -12.7400
            4   X   Cl   12.9733  -10.6400
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C13828
name: --- - 8,11,14-Eicosatrienoylethanolamide - N-(8Z,11Z,14Z-icosatrienoyl)-ethanolamide
formula: C22H39NO2
kcf:
ATOM        25
            1   C2b C    16.0067  -11.8533
            2   C2b C    17.4067  -11.8533
            3   C1b C    14.7933  -11.1533
            4   C1b C    18.6200  -11.1533
            5   C1b C    13.5800  -11.8533
            6   C2b C    19.8333  -11.8533
            7   C1b C    12.3667  -11.1533
            8   C2b C    21.2333  -11.8533
            9   C1b C    11.1533  -11.8533
            10  C1b C    22.4467  -11.1533
            11  C1b C     9.9400  -11.1533
            12  C2b C    23.6600  -11.8533
            13  C1b C     8.7267  -11.8533
            14  C2b C    25.0600  -11.8533
            15  C5a C     7.5133  -11.1533
            16  C1b C    26.2733  -11.1533
            17  N1b N     6.3000  -11.8533
            18  O5a O     7.5133   -9.7533
            19  C1b C    27.4867  -11.8533
            20  C1b C    28.7000  -11.1533
            21  C1b C    29.9133  -11.8533
            22  C1a C    31.1267  -11.1533
            23  C1b C     5.0878  -11.1529
            24  C1b C     3.8741  -11.8531
            25  O1a O     2.6614  -11.1525
BOND        24
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   17  23 1
            23   23  24 1
            24   24  25 1


entry: C13829
name: --- - 7,10,13,16-Docosatetraenoylethanolamine - N-(7Z,10Z,13Z,16Z-docosatetraenoyl)-ethanolamide
formula: C24H41NO2
kcf:
ATOM        27
            1   C1b C    13.6589  -12.9724
            2   C1b C    12.4567  -12.2696
            3   C1b C    11.2309  -12.9724
            4   C5a C    10.0207  -12.2696
            5   N1b N     8.8106  -12.9724
            6   O5a O    10.0207  -10.8722
            7   C1b C     7.6087  -12.2825
            8   C1b C     6.4001  -12.9844
            9   O1a O     5.1801  -12.2841
            10  C1b C    14.8812  -12.2755
            11  C1b C    16.0801  -12.9762
            12  C2b C    17.3069  -12.2768
            13  C2b C    18.6997  -12.2644
            14  C1b C    19.9178  -12.9676
            15  C2b C    21.1297  -12.2678
            16  C2b C    22.5300  -12.2679
            17  C1b C    23.7428  -12.9676
            18  C2b C    24.9545  -12.2675
            19  C2b C    26.3550  -12.2679
            20  C1b C    27.5678  -12.9676
            21  C2b C    28.7795  -12.2675
            22  C2b C    30.1800  -12.2679
            23  C1b C    31.3928  -12.9676
            24  C1b C    32.6044  -12.2675
            25  C1b C    33.8176  -12.9674
            26  C1b C    35.0298  -12.2670
            27  C1a C    36.2433  -12.9672
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1


entry: C13830
name: --- - BMS 204352 - Flindokalner
formula: C16H10ClF4NO2
kcf:
ATOM        24
            1   C8y C    28.8400  -13.5800
            2   C8x C    28.8400  -14.9800
            3   C8x C    30.0300  -15.6800
            4   C8y C    31.2900  -14.9800
            5   C8y C    31.2900  -13.5800
            6   C8x C    30.0300  -12.8800
            7   C1z C    32.6200  -15.4000
            8   C5x C    33.3900  -14.2800
            9   N1x N    32.6200  -13.1600
            10  O5x O    34.7900  -14.2800
            11  C1d C    27.5800  -12.8800
            12  X   F    26.3900  -12.1800
            13  C8y C    32.6200  -16.8000
            14  C8x C    31.3600  -17.5000
            15  C8y C    31.3600  -18.9000
            16  C8x C    32.6200  -19.6000
            17  C8x C    33.8100  -18.9000
            18  C8y C    33.8100  -17.5000
            19  X   F    33.9500  -15.7500
            20  X   F    28.2800  -11.6200
            21  X   F    26.9500  -14.0700
            22  X   Cl   30.1700  -19.6000
            23  O2a O    35.0700  -16.8000
            24  C1a C    36.2600  -17.5000
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    1  11 1
            13   11  12 1
            14    7  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    7  19 1 #Up
            22   11  20 1
            23   11  21 1
            24   15  22 1
            25   18  23 1
            26   23  24 1


entry: C13831
name: --- - Dodecanamide
formula: C12H25NO
kcf:
ATOM        14
            1   C1b C    22.4208  -12.0948
            2   C5a C    23.6307  -12.7963
            3   C1b C    21.2046  -12.7963
            4   N1a N    24.8469  -12.0948
            5   O5a O    23.6307  -14.1927
            6   C1b C    19.9947  -12.0948
            7   C1b C    18.7849  -12.7963
            8   C1b C    17.5835  -12.1055
            9   C1b C    16.3878  -12.7985
            10  C1b C    15.1633  -12.0942
            11  C1b C    13.9578  -12.7928
            12  C1b C    12.7382  -12.0913
            13  C1b C    11.5303  -12.7914
            14  C1a C    10.3120  -12.0906
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1


entry: C13832
name: --- - 4Z,7Z,10Z-Octadecatrienenitrile
formula: C18H29N
kcf:
ATOM        19
            1   C1a C     4.9905  -14.4119
            2   C1b C     6.2023  -13.7123
            3   C1b C     7.4140  -14.4119
            4   C1b C     8.6258  -13.7123
            5   C1b C     9.8376  -14.4119
            6   C1b C    11.0493  -13.7123
            7   C1b C    12.2611  -14.4119
            8   C2b C    13.4728  -13.7123
            9   C2b C    14.8783  -13.7123
            10  C1b C    16.1000  -14.4200
            11  C2b C    17.3134  -13.7218
            12  C2b C    18.7133  -13.7200
            13  C1b C    19.9267  -14.4200
            14  C2b C    21.1389  -13.7196
            15  C2b C    22.5400  -13.7200
            16  C1b C    23.7533  -14.4200
            17  C1b C    24.9667  -13.7200
            18  C3b C    26.1800  -14.4200
            19  N3a N    27.3933  -15.1200
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 3


entry: C13833
name: --- - NS 1619
formula: C15H8F6N2O2
kcf:
ATOM        25
            1   C8y C    12.7535   -7.9066
            2   C8x C    12.7535   -9.3094
            3   C8x C    13.9683  -10.0106
            4   C8y C    15.1830   -9.3094
            5   C8y C    15.1830   -7.9066
            6   C8x C    13.9683   -7.2052
            7   N4y N    16.5170   -9.7427
            8   C8y C    17.3415   -8.6079
            9   N4x N    16.5170   -7.4732
            10  O5x O    18.7382   -8.6079
            11  C8y C    16.9442  -11.0585
            12  C1d C    11.5387   -7.2052
            13  X   F    10.3234   -7.9070
            14  X   F    11.5387   -5.8026
            15  X   F    10.3223   -6.5040
            16  C8x C    16.0228  -12.0816
            17  C8y C    16.4560  -13.4156
            18  C8x C    17.8281  -13.7073
            19  C8x C    18.7495  -12.6843
            20  C8y C    18.3163  -11.3503
            21  O1a O    19.2475  -10.3165
            22  C1d C    15.5093  -14.4667
            23  X   F    14.1307  -14.1734
            24  X   F    15.9424  -15.8002
            25  X   F    14.5654  -15.4988
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    7  11 1
            13    1  12 1
            14   12  13 1
            15   12  14 1
            16   12  15 1
            17   11  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   11  20 1
            23   20  21 1
            24   17  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1


entry: C13834
name: --- - Tridecane
formula: C13H28
kcf:
ATOM        13
            1   C1a C    12.2733  -13.2067
            2   C1b C    13.4858  -12.5067
            3   C1b C    14.6982  -13.2067
            4   C1b C    15.9106  -12.5067
            5   C1b C    17.1231  -13.2067
            6   C1b C    18.3355  -12.5067
            7   C1b C    19.5479  -13.2067
            8   C1b C    20.7604  -12.5067
            9   C1b C    21.9728  -13.2067
            10  C1b C    23.1853  -12.5067
            11  C1b C    24.3977  -13.2067
            12  C1b C    25.6101  -12.5067
            13  C1a C    26.8226  -13.2067
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1


entry: C13835
name: --- - NS 1608
formula: C14H10ClF3N2O2
kcf:
ATOM        22
            1   C8y C    12.7118   -8.5630
            2   C8x C    12.7118   -9.9664
            3   C8x C    13.9271  -10.6678
            4   C8x C    15.1423   -9.9664
            5   C8y C    15.1423   -8.5630
            6   C8x C    13.9271   -7.8613
            7   N1b N    16.4768  -10.3998
            8   C5a C    17.3016   -9.2646
            9   N1b N    16.4768   -8.1294
            10  O5a O    18.6989   -9.2646
            11  C8y C    16.9042  -11.7162
            12  C1d C    11.4965   -7.8613
            13  X   F    10.2808   -8.5634
            14  X   F    11.4965   -6.4582
            15  X   F    10.2797   -7.1599
            16  C8x C    15.9824  -12.7397
            17  C8y C    16.4158  -14.0742
            18  C8x C    17.7884  -14.3660
            19  C8x C    18.7102  -13.3426
            20  C8y C    18.2768  -12.0081
            21  O1a O    19.2084  -10.9739
            22  X   Cl   15.4687  -15.1257
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    8  10 2
            11    7  11 1
            12    1  12 1
            13   12  13 1
            14   12  14 1
            15   12  15 1
            16   11  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   11  20 1
            22   20  21 1
            23   17  22 1


entry: C13836
name: --- - CGS 7181
formula: C20H17F3N2O4
kcf:
ATOM        29
            1   C8y C    12.6386   -9.9933
            2   C8x C    12.6386  -11.3937
            3   C8x C    13.8514  -12.0937
            4   C8y C    15.0640  -11.3937
            5   C8y C    15.0640   -9.9933
            6   C8x C    13.8514   -9.2930
            7   C8y C    16.3958  -11.8263
            8   C8y C    17.2189  -10.6934
            9   N4y N    16.3958   -9.5606
            10  O1a O    18.6132  -10.6934
            11  C1d C    11.4259   -9.2930
            12  X   F    10.2126   -9.9937
            13  X   F    11.4259   -7.8928
            14  X   F    10.2115   -8.5930
            15  C5a C    16.8298   -8.2245
            16  N1b N    15.8397   -7.2246
            17  C8y C    16.2124   -5.8736
            18  C8x C    17.5651   -5.5218
            19  C8x C    17.9368   -4.1745
            20  C8y C    16.9558   -3.1790
            21  C8x C    15.6031   -3.5308
            22  C8x C    15.2315   -4.8781
            23  C1a C    17.3284   -1.8283
            24  O5a O    18.2104   -7.8968
            25  C7a C    16.8210  -13.1354
            26  O7a O    18.1658  -13.4210
            27  C1b C    18.5267  -14.7933
            28  C1a C    19.8773  -15.1620
            29  O7a O    15.8860  -14.1738
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    1  11 1
            13   11  12 1
            14   11  13 1
            15   11  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   15  24 2
            27    7  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   25  29 2


entry: C13837
name: --- - Dehydrosoyasaponin I - DHS-I
formula: C48H76O18
kcf:
ATOM        66
            1   C1y C    10.4872  -11.4522
            2   C1y C    10.4828  -12.8388
            3   O2x O     9.2568  -10.7903
            4   O2a O    11.7599  -13.5073
            5   C1y C     9.2934  -13.5781
            6   C1y C     8.0632  -11.5059
            7   C1y C    11.8010  -14.9082
            8   C1y C     8.0628  -12.9093
            9   O1a O     9.3265  -14.9810
            10  C6a C     6.8278  -10.8413
            11  C1y C    13.0803  -15.5778
            12  O2x O    10.5935  -15.6371
            13  O1a O     6.8576  -13.6531
            14  O6a O     6.7935   -9.4524
            15  O6a O     5.6407  -11.5814
            16  O2a O    14.2192  -14.8511
            17  C1y C    13.0669  -16.9809
            18  C1y C    10.5909  -17.0447
            19  C1y C    15.4341  -15.5174
            20  C1y C    11.8731  -17.7163
            21  O1a O    14.2856  -17.6575
            22  C1y C    16.6184  -14.7589
            23  O2x O    15.4575  -16.9278
            24  O1a O    11.9035  -19.1243
            25  C1y C    17.8649  -15.4028
            26  O1a O    16.6206  -13.3712
            27  C1y C    16.7121  -17.5656
            28  C1y C    17.8882  -16.7994
            29  O1a O    19.0402  -14.6362
            30  O1a O    19.1856  -17.4312
            31  C1y C    16.5647   -7.9733
            32  C1z C    17.7681   -8.6831
            33  C1z C    15.3483   -8.6716
            34  C1x C    16.5764   -6.5754
            35  C1z C    18.9727   -7.9849
            36  C1x C    17.7681  -10.0811
            37  C1a C    17.7507   -7.2738
            38  C1y C    15.3424  -10.0695
            39  C1x C    14.1247   -7.9675
            40  C1a C    15.3367   -7.2679
            41  C2x C    17.7857   -5.8816
            42  C2y C    18.9902   -6.5927
            43  C1x C    20.1776   -8.7007
            44  C1a C    18.9611   -9.3828
            45  C1x C    16.5531  -10.7748
            46  C1z C    14.1247  -10.7689
            47  C1x C    12.9097   -8.6716
            48  C1y C    20.2124   -5.9178
            49  C1x C    21.4393   -8.0210
            50  C1y C    12.9097  -10.0695
            51  C1b C    14.4916  -12.1263
            52  C1a C    13.4161  -11.9855
            53  C1z C    21.4043   -6.6290
            54  C1x C    20.2299   -4.5724
            55  O2a O    11.7074  -10.7689
            56  C5x C    22.6065   -5.9526
            57  C1a C    21.3926   -5.2311
            58  C1z C    21.3996   -3.8447
            59  C1x C    22.5774   -4.5606
            60  O5x O    23.8242   -6.6638
            61  C1a C    21.7568   -2.4914
            62  C1a C    20.6814   -2.6318
            63  O1a O    15.1759  -13.3291
            64  C1a C    16.7865  -18.9555
            65  C1b C     9.4326  -17.7868
            66  O1a O     8.2005  -17.1213
BOND        73
            1     1   2 1
            2     1   3 1
            3     2   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     7   4 1 #Up
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1 #Up
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13   10  14 1
            14   10  15 2
            15   11  16 1 #Down
            16   11  17 1
            17   12  18 1
            18   19  16 1 #Up
            19   17  20 1
            20   17  21 1 #Up
            21   19  22 1
            22   19  23 1
            23   20  24 1 #Up
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1
            27   25  28 1
            28   25  29 1 #Down
            29   28  30 1 #Up
            30    6   8 1
            31   18  20 1
            32   31  32 1
            33   31  33 1
            34   31  34 1
            35   32  35 1
            36   32  36 1
            37   32  37 1 #Up
            38   33  38 1
            39   33  39 1
            40   33  40 1 #Up
            41   34  41 1
            42   35  42 1
            43   35  43 1
            44   35  44 1 #Down
            45   36  45 1
            46   38  46 1
            47   39  47 1
            48   42  48 1
            49   43  49 1
            50   46  50 1
            51   46  51 1 #Up
            52   46  52 1 #Down
            53   48  53 1
            54   48  54 1
            55   50  55 1 #Up
            56   53  56 1
            57   53  57 1 #Up
            58   54  58 1
            59   56  59 1
            60   56  60 2
            61   58  61 1
            62   58  62 1
            63   38  45 1
            64   41  42 2
            65   47  50 1
            66   49  53 1
            67   58  59 1
            68    1  55 1 #Up
            69   27  28 1
            70   51  63 1
            71   27  64 1 #Down
            72   18  65 1 #Up
            73   65  66 1


entry: C13838
name: --- - Lactobacillic acid - 11R,12S-Methylene-octadecanoic acid
formula: C19H36O2
kcf:
ATOM        21
            1   C1a C     6.9067  -13.0667
            2   C1b C     8.1200  -13.7667
            3   C1b C     9.3333  -13.0667
            4   C1b C    10.5467  -13.7667
            5   C1b C    11.7600  -13.0667
            6   C1b C    12.9733  -13.7667
            7   C1y C    14.1867  -13.0667
            8   C1y C    15.5867  -13.0667
            9   C1b C    16.8000  -13.7667
            10  C1b C    18.0133  -13.0667
            11  C1b C    19.2267  -13.7667
            12  C1b C    20.4400  -13.0667
            13  C1b C    21.6533  -13.7667
            14  C1b C    22.8667  -13.0667
            15  C1b C    24.0800  -13.7667
            16  C1b C    25.2933  -13.0667
            17  C1b C    26.5067  -13.7667
            18  C6a C    27.7200  -13.0667
            19  O6a O    28.9333  -13.7667
            20  C1x C    14.9333  -11.7133
            21  O6a O    27.7200  -11.6667
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    8  20 1 #Up
            20    7  20 1 #Up
            21   18  21 2


entry: C13840
name: --- - 1-Ethyl-2-benzimidazolinone - 1-EBIO
formula: C9H10N2O
kcf:
ATOM        12
            1   C8x C    11.7740   -9.5809
            2   C8x C    11.7740  -10.9830
            3   C8x C    12.9882  -11.6840
            4   C8y C    14.2024  -10.9830
            5   C8y C    14.2024   -9.5809
            6   C8x C    12.9882   -8.8798
            7   N4y N    15.5359  -11.4163
            8   C8y C    16.3601  -10.2819
            9   N4x N    15.5359   -9.1476
            10  O5x O    17.7563  -10.2819
            11  C1b C    15.9631  -12.7315
            12  C1a C    15.2600  -13.9533
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    7  11 1
            13   11  12 1


entry: C13841
name: --- - Zoxazolamine
formula: C7H5ClN2O
kcf:
ATOM        11
            1   C8x C     8.1200  -10.6400
            2   C8y C     8.1200  -12.0400
            3   C8x C     9.3324  -12.7400
            4   C8y C    10.5449  -12.0400
            5   C8y C    10.5449  -10.6400
            6   C8x C     9.3324   -9.9400
            7   N5x N    11.8764  -12.4726
            8   C8y C    12.6993  -11.3400
            9   O2x O    11.8764  -10.2074
            10  X   Cl    6.9076  -12.7400
            11  N1a N    14.0933  -11.3400
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12    8  11 1


entry: C13842
name: --- - alpha-Semegma mycolic acid
formula: C77H150O3
kcf:
ATOM        80
            1   C1a C     8.3331  -14.5877
            2   C1b C     9.5441  -13.8886
            3   C2b C    10.7552  -14.5877
            4   C2b C    12.1561  -14.5877
            5   C1b C    13.3771  -13.8921
            6   C2b C    14.5848  -14.5987
            7   C2b C    15.8073  -13.9023
            8   C1b C    17.0071  -14.6041
            9   C1c C    18.2343  -13.9050
            10  C1c C    19.4316  -14.6054
            11  O1a O    18.2424  -12.4930
            12  C6a C    20.6600  -13.9057
            13  O6a O    21.8568  -14.6058
            14  O6a O    20.6682  -12.4930
            15  C1b C    19.4238  -15.9909
            16  C1b C    20.6288  -16.6959
            17  C1a C    21.8408  -16.0053
            18  C1b C     9.5441  -13.8886
            19  C1b C     9.5441  -13.8886
            20  C1b C     9.5441  -13.8886
            21  C1b C     9.5441  -13.8886
            22  C1b C     9.5441  -13.8886
            23  C1b C     9.5441  -13.8886
            24  C1b C     9.5441  -13.8886
            25  C1b C     9.5441  -13.8886
            26  C1b C     9.5441  -13.8886
            27  C1b C     9.5441  -13.8886
            28  C1b C     9.5441  -13.8886
            29  C1b C     9.5441  -13.8886
            30  C1b C     9.5441  -13.8886
            31  C1b C     9.5441  -13.8886
            32  C1b C     9.5441  -13.8886
            33  C1b C     9.5441  -13.8886
            34  C1b C    13.3771  -13.8921
            35  C1b C    13.3771  -13.8921
            36  C1b C    13.3771  -13.8921
            37  C1b C    13.3771  -13.8921
            38  C1b C    13.3771  -13.8921
            39  C1b C    13.3771  -13.8921
            40  C1b C    13.3771  -13.8921
            41  C1b C    13.3771  -13.8921
            42  C1b C    13.3771  -13.8921
            43  C1b C    13.3771  -13.8921
            44  C1b C    13.3771  -13.8921
            45  C1b C    13.3771  -13.8921
            46  C1b C    17.0071  -14.6041
            47  C1b C    17.0071  -14.6041
            48  C1b C    17.0071  -14.6041
            49  C1b C    17.0071  -14.6041
            50  C1b C    17.0071  -14.6041
            51  C1b C    17.0071  -14.6041
            52  C1b C    17.0071  -14.6041
            53  C1b C    17.0071  -14.6041
            54  C1b C    17.0071  -14.6041
            55  C1b C    17.0071  -14.6041
            56  C1b C    17.0071  -14.6041
            57  C1b C    17.0071  -14.6041
            58  C1b C    17.0071  -14.6041
            59  C1b C    17.0071  -14.6041
            60  C1b C    17.0071  -14.6041
            61  C1b C    17.0071  -14.6041
            62  C1b C    20.6288  -16.6959
            63  C1b C    20.6288  -16.6959
            64  C1b C    20.6288  -16.6959
            65  C1b C    20.6288  -16.6959
            66  C1b C    20.6288  -16.6959
            67  C1b C    20.6288  -16.6959
            68  C1b C    20.6288  -16.6959
            69  C1b C    20.6288  -16.6959
            70  C1b C    20.6288  -16.6959
            71  C1b C    20.6288  -16.6959
            72  C1b C    20.6288  -16.6959
            73  C1b C    20.6288  -16.6959
            74  C1b C    20.6288  -16.6959
            75  C1b C    20.6288  -16.6959
            76  C1b C    20.6288  -16.6959
            77  C1b C    20.6288  -16.6959
            78  C1b C    20.6288  -16.6959
            79  C1b C    20.6288  -16.6959
            80  C1b C    20.6288  -16.6959
BOND        79
            1     3   4 2
            2     6   7 2
            3     9  10 1
            4     9  11 1
            5    10  12 1
            6    12  13 2
            7    12  14 1
            8    10  15 1
            9     1   2 1
            10    2  18 1
            11   18  19 1
            12   19  20 1
            13   20  21 1
            14   21  22 1
            15   22  23 1
            16   23  24 1
            17   24  25 1
            18   25  26 1
            19   26  27 1
            20   27  28 1
            21   28  29 1
            22   29  30 1
            23   30  31 1
            24   31  32 1
            25   32  33 1
            26   33   3 1
            27    4   5 1
            28    5  34 1
            29   34  35 1
            30   35  36 1
            31   36  37 1
            32   37  38 1
            33   38  39 1
            34   39  40 1
            35   40  41 1
            36   41  42 1
            37   42  43 1
            38   43  44 1
            39   44  45 1
            40   45   6 1
            41    7   8 1
            42    8  46 1
            43   46  47 1
            44   47  48 1
            45   48  49 1
            46   49  50 1
            47   50  51 1
            48   51  52 1
            49   52  53 1
            50   53  54 1
            51   54  55 1
            52   55  56 1
            53   56  57 1
            54   57  58 1
            55   58  59 1
            56   59  60 1
            57   60  61 1
            58   61   9 1
            59   15  16 1
            60   16  62 1
            61   62  63 1
            62   63  64 1
            63   64  65 1
            64   65  66 1
            65   66  67 1
            66   67  68 1
            67   68  69 1
            68   69  70 1
            69   70  71 1
            70   71  72 1
            71   72  73 1
            72   73  74 1
            73   74  75 1
            74   75  76 1
            75   76  77 1
            76   77  78 1
            77   78  79 1
            78   79  80 1
            79   80  17 1


entry: C13843
formula: C20H30O3
name:
--- 
- 17R,18S-Epoxy-5Z,8Z,11Z,14Z-icosatetraenoic acid
- (5Z,8Z,11Z,14Z)-(17R,18S)-17,18-Epoxyicosa-5,8,11,14-tetraenoic acid

kcf:
ATOM        23
            1   C2b C    20.8091  -14.5156
            2   C1b C    22.0090  -13.8229
            3   C2b C    19.4237  -14.5156
            4   C1b C    18.2231  -13.8229
            5   C2b C    17.0235  -14.5160
            6   C2b C    15.6370  -14.5156
            7   C1b C    14.6672  -13.4074
            8   C2b C    15.5856  -12.1515
            9   C2b C    16.9698  -12.1515
            10  C1b C    18.1732  -12.8484
            11  C2b C    19.3733  -12.1560
            12  C2b C    20.7581  -12.1560
            13  C1b C    21.9582  -12.8484
            14  C1b C    23.1572  -12.1556
            15  C1b C    24.3578  -12.8482
            16  C6a C    25.5573  -12.1551
            17  O6a O    26.7582  -12.8480
            18  O6a O    25.5569  -10.7712
            19  C1y C    23.2100  -14.5164
            20  C1y C    24.6085  -14.5223
            21  C1b C    25.8067  -13.8133
            22  C1a C    27.0265  -14.5004
            23  O2x O    23.8933  -15.7267
BOND        23
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18    2  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   19  23 1 #Down
            23   20  23 1 #Down


entry: C13844
name: --- - DCEBIO - 5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazol-2-one
formula: C9H8Cl2N2O
kcf:
ATOM        14
            1   C8y C     6.9260   -8.7512
            2   C8y C     6.9260  -10.1551
            3   C8x C     8.1419  -10.8570
            4   C8y C     9.3577  -10.1551
            5   C8y C     9.3577   -8.7512
            6   C8x C     8.1419   -8.0492
            7   N4y N    10.6929  -10.5889
            8   C8y C    11.5182   -9.4531
            9   N4x N    10.6929   -8.3173
            10  O5x O    12.9161   -9.4531
            11  C1b C    11.1206  -11.9059
            12  C1a C    10.1982  -12.9297
            13  X   Cl    5.7090   -8.0484
            14  X   Cl    5.6911  -10.8679
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    7  11 1
            13   11  12 1
            14    1  13 1
            15    2  14 1


entry: C13845
name: --- - 1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol
formula: C41H71NO4
kcf:
ATOM        46
            1   C1a C     7.2333   -9.1467
            2   C1b C     8.4467   -9.8467
            3   C1b C     9.6600   -9.1467
            4   C1b C    10.8733   -9.8467
            5   C1b C    12.0867   -9.1467
            6   C1b C    13.3000   -9.8467
            7   C1b C    14.5133   -9.1467
            8   C1b C    15.7267   -9.8467
            9   C2b C    16.9400   -9.1467
            10  C2b C    18.3400   -9.1467
            11  C1b C    19.5533   -9.8467
            12  C1b C    20.7667   -9.1467
            13  C1b C    21.9800   -9.8467
            14  C1b C    23.1933   -9.1467
            15  C1b C    24.4067   -9.8467
            16  C1b C    25.6200   -9.1467
            17  C1b C    26.8333   -9.8467
            18  C7a C    28.0467   -9.1467
            19  O7a O    29.2600   -9.8467
            20  O7a O    28.0467   -7.7467
            21  C1c C    30.6133  -10.5000
            22  C3b C    31.5933   -9.5200
            23  C2c C    30.6133  -11.8067
            24  C1b C    29.5867  -12.5533
            25  N3a N    32.5733   -8.5400
            26  C2a C    31.9667  -12.1800
            27  O7a O    29.5867  -13.9533
            28  C2b C    18.6667  -14.6533
            29  C1b C    19.8800  -13.9533
            30  C1b C    21.0933  -14.6533
            31  C1b C    22.3067  -13.9533
            32  C1b C    23.5200  -14.6533
            33  C1b C    24.7333  -13.9533
            34  C1b C    25.9467  -14.6533
            35  C1b C    27.1600  -13.9533
            36  C7a C    28.3733  -14.6533
            37  O7a O    28.3733  -16.0533
            38  C2b C    17.2667  -14.6533
            39  C1a C     7.5600  -14.6533
            40  C1b C     8.7733  -13.9533
            41  C1b C     9.9867  -14.6533
            42  C1b C    11.2000  -13.9533
            43  C1b C    12.4133  -14.6533
            44  C1b C    13.6267  -13.9533
            45  C1b C    14.8400  -14.6533
            46  C1b C    16.0533  -13.9533
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   21  22 1
            22   21  23 1
            23   23  24 1
            24   22  25 3
            25   23  26 2
            26   24  27 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  27 1
            36   36  37 2
            37   28  38 2
            38   39  40 1
            39   40  41 1
            40   41  42 1
            41   42  43 1
            42   43  44 1
            43   44  45 1
            44   45  46 1
            45   46  38 1


entry: C13846
name: --- - Octadecanamide - Stearamide - Stearic acid amide
formula: C18H37NO
kcf:
ATOM        20
            1   C1b C     6.9533  -13.7667
            2   C1b C     8.1658  -13.0667
            3   C1b C     9.3782  -13.7667
            4   C1b C    10.5906  -13.0667
            5   C1b C    11.8031  -13.7667
            6   C1b C    13.0155  -13.0667
            7   C1b C    14.2279  -13.7667
            8   C1b C    15.4404  -13.0667
            9   C1b C    16.6528  -13.7667
            10  C1b C    17.8653  -13.0667
            11  C1b C    19.0777  -13.7667
            12  C1b C    20.2901  -13.0667
            13  C1b C    21.5026  -13.7667
            14  C1b C    22.7150  -13.0667
            15  C1b C    23.9274  -13.7667
            16  C1b C    25.1399  -13.0667
            17  C1a C    26.3523  -13.7667
            18  C5a C     5.7409  -13.0667
            19  N1a N     4.5278  -13.7671
            20  O5a O     5.7409  -11.6667
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17    1  18 1
            18   18  19 1
            19   18  20 2


entry: C13847
name: --- - CP 339818
formula: C21H24N2
kcf:
ATOM        23
            1   C8x C     7.3733   -7.8400
            2   C8x C     7.3733   -9.2400
            3   C8x C     8.5858   -9.9400
            4   C8y C     9.7982   -9.2400
            5   C8y C     9.7982   -7.8400
            6   C8x C     8.5858   -7.1400
            7   N4y N    11.0106   -9.9400
            8   C8x C    12.2231   -9.2400
            9   C8x C    12.2231   -7.8400
            10  C8y C    11.0106   -7.1400
            11  C1b C    11.0106  -11.3400
            12  C8y C    12.2267  -12.0400
            13  C8x C    12.2285  -13.4400
            14  C8x C    13.4418  -14.1384
            15  C8x C    14.6533  -13.4369
            16  C8x C    14.6515  -12.0369
            17  C8x C    13.4382  -11.3384
            18  N2b N    11.0106   -5.7400
            19  C1b C     9.8002   -5.0412
            20  C1b C     8.5882   -5.7410
            21  C1b C     7.3742   -5.0401
            22  C1b C     6.1612   -5.7405
            23  C1a C     4.9476   -5.0399
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   10  18 2
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1


entry: C13848
name: --- - UK 78282
formula: C29H35NO2
kcf:
ATOM        32
            1   C8x C     6.9067  -11.2467
            2   C8x C     7.6067  -12.4600
            3   C8x C     9.0067  -12.4604
            4   C8x C     9.7071  -11.2482
            5   C8y C     9.0071  -10.0349
            6   C8x C     7.6071  -10.0345
            7   C1c C     9.7080   -8.8217
            8   O2a O    11.1067   -8.8221
            9   C8y C     9.0073   -7.6072
            10  C8x C     9.7078   -6.3949
            11  C8x C     9.0082   -5.1822
            12  C8x C     7.6082   -5.1818
            13  C8x C     6.9077   -6.3941
            14  C8x C     7.6073   -7.6067
            15  C1b C    11.8080   -7.6083
            16  C1y C    13.2067   -7.6088
            17  C1x C    13.9054   -8.8199
            18  C1x C    15.3054   -8.8203
            19  N1y N    16.0058   -7.6081
            20  C1x C    15.3071   -6.3970
            21  C1x C    13.9071   -6.3966
            22  C1b C    17.4067   -7.6085
            23  C1b C    18.1079   -6.3949
            24  C1b C    19.5067   -6.3954
            25  C8y C    20.2079   -5.1816
            26  C8x C    21.6067   -5.1821
            27  C8x C    22.3071   -3.9699
            28  C8y C    21.6074   -2.7572
            29  C8x C    20.2087   -2.7568
            30  C8x C    19.5083   -3.9690
            31  O2a O    22.3092   -1.5424
            32  C1a C    23.7067   -1.5428
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   28  31 1
            35   31  32 1


entry: C13849
name: --- - Correolide
formula: C40H52O15
kcf:
ATOM        55
            1   C1x C    10.4623  -13.3931
            2   C2x C    10.4691  -10.2319
            3   O7x O     9.0913  -13.0850
            4   C2x C     9.0945  -10.5454
            5   C7x C     8.4862  -11.8165
            6   C1y C    11.5696  -11.1108
            7   C1z C    11.5655  -12.5140
            8   C1y C    12.7786  -13.2190
            9   C1y C    13.9958  -12.5208
            10  C1z C    12.7866  -10.4128
            11  C1y C    13.9931  -11.1145
            12  C1x C    14.0023   -8.3229
            13  C1x C    12.7912   -9.0169
            14  C1y C    15.2088   -9.0247
            15  C1y C    15.2034  -10.4165
            16  C1y C    16.4060  -11.1171
            17  C1y C    17.6140  -10.4258
            18  C1z C    16.4169   -8.3335
            19  C1z C    17.6139   -9.0315
            20  C1z C    18.8170   -8.3438
            21  C1y C    18.8227   -6.9581
            22  C2y C    17.6258   -6.2601
            23  C1x C    16.4226   -6.9478
            24  O7x O     7.0837  -11.8155
            25  C2a C    17.6317   -4.8576
            26  O7a O    16.4005  -12.5196
            27  O7a O    18.8273  -11.1295
            28  C1a C    17.6047   -7.6259
            29  O2x O    20.0272   -7.6330
            30  C1a C    12.7739  -11.8122
            31  C1c C    11.5555  -13.9160
            32  O7a O    12.7667  -14.6173
            33  O7a O    15.2034  -13.2219
            34  C7a C    20.0272   -9.0427
            35  C1a C    16.4077   -9.7297
            36  O7a O    21.2385   -8.3343
            37  C1a C    22.4498   -9.0356
            38  O7a O    20.0311  -10.4452
            39  C7a C    20.0344  -11.8265
            40  C1a C    20.0342  -13.2290
            41  O7a O    21.2490  -11.1252
            42  C7a C    17.6118  -13.2148
            43  O7a O    18.8246  -12.5104
            44  C1a C    17.6154  -14.6173
            45  C7a C    15.2001  -14.6244
            46  O7a O    16.4130  -15.3286
            47  C1a C    13.9838  -15.3228
            48  C7a C    12.8063  -16.0198
            49  C1a C    11.5882  -16.7149
            50  O7a O    14.0174  -16.7272
            51  O7a O    10.3359  -14.6086
            52  C1a C    11.2684  -15.3185
            53  C7a C     9.1117  -15.2973
            54  C1a C     7.9050  -14.5826
            55  O7a O     9.0960  -16.6998
BOND        60
            1    14  12 1
            2    19  28 1 #Up
            3    12  13 1
            4    20  29 1 #Up
            5    21  29 1 #Up
            6    13  10 1
            7    10  30 1 #Up
            8     1   3 1
            9     7  31 1 #Down
            10    8  32 1 #Down
            11    2   4 2
            12    9  33 1 #Down
            13    6   7 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  19 1
            18   20  34 1
            19   18  14 1
            20   18  35 1 #Up
            21    7   8 1
            22   34  36 1
            23    8   9 1
            24   36  37 1
            25    9  11 1
            26   34  38 2
            27   10   6 1
            28   27  39 1
            29    6   2 1
            30   39  40 1
            31    3   5 1
            32   39  41 2
            33   18  19 1
            34   26  42 1
            35   19  20 1
            36   42  43 2
            37   20  21 1
            38   42  44 1
            39   21  22 1
            40   33  45 1
            41   22  23 1
            42   45  46 2
            43   23  18 1
            44   45  47 1
            45    4   5 1
            46   32  48 1
            47    5  24 2
            48   48  49 1
            49    7   1 1
            50   48  50 2
            51   22  25 2
            52   31  51 1
            53   10  11 1
            54   31  52 1
            55   16  26 1 #Up
            56   51  53 1
            57   11  15 1
            58   53  54 1
            59   17  27 1 #Up
            60   53  55 2


entry: C13851
name: --- - BRL 32872
formula: C29H35N3O7. HCl
kcf:
ATOM        40
            1   C8y C     3.0777   -9.7469
            2   C8x C     3.0777  -11.1462
            3   C8x C     4.2897  -11.8459
            4   C8y C     5.5015  -11.1462
            5   C8x C     5.5015   -9.7469
            6   C8x C     4.2897   -9.0472
            7   C5a C     6.7147  -11.8466
            8   N1c N     7.9280  -11.1462
            9   O5a O     6.7147  -13.2453
            10  C8y C     9.1405  -11.8463
            11  C8x C     9.1405  -13.2453
            12  C8x C    10.3524  -13.9449
            13  C8y C    11.5642  -13.2453
            14  C8y C    11.5642  -11.8463
            15  C8x C    10.3524  -11.1466
            16  C1b C     7.9280   -9.7469
            17  C1b C     9.1405   -9.0468
            18  C1b C    10.3534   -9.7471
            19  N1c N    11.5661   -9.0469
            20  C1b C    12.7790   -9.7471
            21  C1a C    11.5661   -7.6478
            22  C1b C    13.9917   -9.0469
            23  C8y C    15.2044   -9.7471
            24  C8x C    15.2044  -11.1462
            25  C8x C    16.4164  -11.8459
            26  C8y C    17.6282  -11.1462
            27  C8y C    17.6282   -9.7471
            28  C8x C    16.4164   -9.0474
            29  O2a O    18.8424   -9.0461
            30  O2a O    18.8423  -11.8471
            31  C1a C    20.0558  -11.1464
            32  C1a C    20.0558   -9.7467
            33  N2b N     1.8659   -9.0472
            34  O2a O    12.7785  -11.1452
            35  O2a O    12.7784  -13.9461
            36  C1a C    13.9920  -13.2455
            37  C1a C    13.9919  -11.8458
            38  O3a O     0.6533   -9.7473
            39  O3a O     1.8659   -7.6478
            40  X   Cl   17.8733  -13.6733
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    8  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   20  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   27  29 1
            32   26  30 1
            33   30  31 1
            34   29  32 1
            35    1  33 1
            36   14  34 1
            37   13  35 1
            38   35  36 1
            39   34  37 1
            40   33  38 2
            41   33  39 2


entry: C13852
name: --- - Sipatrigine - BW619C89
formula: C15H16Cl3N5
kcf:
ATOM        23
            1   C8x C     6.4400   -9.9400
            2   C8y C     7.1400  -11.1533
            3   C8y C     8.5400  -11.1538
            4   C8y C     9.2404   -9.9416
            5   C8x C     8.5404   -8.7282
            6   C8y C     7.1404   -8.7278
            7   C8y C    10.6400   -9.9420
            8   C8y C    11.3387  -11.1532
            9   N5x N    12.7387  -11.1536
            10  C8y C    13.4391   -9.9414
            11  N5x N    12.7404   -8.7303
            12  C8x C    11.3404   -8.7298
            13  N1y N    14.8400   -9.9418
            14  C1x C    15.5388  -11.1531
            15  C1x C    16.9388  -11.1536
            16  N1y N    17.6392   -9.9414
            17  C1x C    16.9404   -8.7301
            18  C1x C    15.5404   -8.7296
            19  X   Cl    9.2394  -12.3661
            20  X   Cl    6.4396  -12.3655
            21  X   Cl    6.4402   -7.5141
            22  C1a C    19.0400   -9.9418
            23  N1a N    10.6386  -12.3650
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    3  19 1
            22    2  20 1
            23    6  21 1
            24   16  22 1
            25    8  23 1


entry: C13853
name: --- - L 735821
formula: C25H19Cl2N3O2
kcf:
ATOM        32
            1   C2y C    10.2777  -11.0090
            2   C8y C     9.4674  -10.0821
            3   C8y C    10.2835  -12.3789
            4   N2x N    11.7993  -11.0090
            5   C8y C     9.4732   -8.7470
            6   C8x C     8.3014  -10.7817
            7   C8x C     9.1117  -13.0552
            8   C8x C    11.4729  -13.0494
            9   C1y C    12.6153  -10.2395
            10  N1y N    11.0355   -7.8492
            11  C8x C     8.2955   -8.0708
            12  C8x C     7.1297  -10.0996
            13  C8x C     9.1177  -14.4193
            14  C8x C    11.4787  -14.4136
            15  C5x C    12.6095   -8.6770
            16  C8x C     7.1239   -8.7529
            17  C8x C    10.2894  -15.1015
            18  O5x O    13.7753   -7.9835
            19  N1b N    13.8900  -10.7871
            20  C5a C    15.1028  -10.0723
            21  C2b C    16.3143  -10.7718
            22  C2b C    17.5257  -10.0723
            23  C8y C    18.7372  -10.7718
            24  O5a O    15.1432   -8.6735
            25  C8x C    18.7372  -12.1733
            26  C8x C    19.9488  -12.8729
            27  C8y C    21.1607  -12.1733
            28  C8x C    21.1607  -10.7718
            29  C8y C    19.9488  -10.0722
            30  C1a C    11.0040   -6.4366
            31  X   Cl   22.3805  -12.8777
            32  X   Cl   19.9488   -8.6754
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   10  15 1
            19   12  16 1
            20   14  17 1
            21    9  19 1 #Down
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   20  24 2
            27   23  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   23  29 1
            33   10  30 1
            34   27  31 1
            35   29  32 1


entry: C13854
name: --- - 1-Dodecanoyl-sn-glycerol
formula: C15H30O4
kcf:
ATOM        19
            1   C1a C     5.5506  -12.9204
            2   C1b C     6.7625  -12.2207
            3   C1b C     7.9743  -12.9204
            4   C1b C     9.1862  -12.2207
            5   C1b C    10.3980  -12.9204
            6   C1b C    11.6099  -12.2207
            7   C1b C    12.8217  -12.9204
            8   C1b C    14.0336  -12.2207
            9   C1b C    15.2454  -12.9204
            10  C1b C    16.4573  -12.2207
            11  C1b C    17.6691  -12.9204
            12  C7a C    18.8877  -12.2168
            13  O7a O    20.1036  -12.9188
            14  O7a O    18.8876  -10.8214
            15  C1b C    21.3147  -12.2195
            16  C1c C    22.5283  -12.9201
            17  C1b C    23.7406  -12.2202
            18  O1a O    24.9536  -12.9205
            19  O1a O    21.8400  -14.1400
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   16  19 1 #Down


entry: C13856
name: --- - 2-Arachidonoylglycerol - 2-Arachidonoyl-sn-glycerol
formula: C23H38O4
kcf:
ATOM        27
            1   C2b C    19.5533  -12.9267
            2   C2b C    20.9533  -12.9267
            3   C1b C    18.3400  -13.6267
            4   C1b C    22.1667  -13.6267
            5   C2b C    17.1267  -12.9267
            6   C2b C    23.3800  -12.9267
            7   C2b C    15.7267  -12.9267
            8   C2b C    24.7800  -12.9267
            9   C1b C    14.5133  -13.6267
            10  C1b C    25.9933  -13.6267
            11  C1b C    13.3000  -12.9267
            12  C2b C    27.2067  -12.9267
            13  C1b C    12.0867  -13.6267
            14  C2b C    28.6067  -12.9267
            15  C7a C    10.8733  -12.9267
            16  C1b C    29.8200  -13.6267
            17  O7a O     9.6600  -13.6267
            18  O7a O    10.8733  -11.5267
            19  C1b C    31.0333  -12.9267
            20  C1b C    32.2467  -13.6267
            21  C1b C    33.4600  -12.9267
            22  C1a C    34.6733  -13.6267
            23  C1c C     8.2600  -13.6267
            24  C1b C     8.2600  -15.0267
            25  O1a O     6.8600  -15.0267
            26  C1b C     8.2600  -12.2267
            27  O1a O     6.8600  -12.2267
BOND        26
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   17  23 1
            23   23  24 1
            24   24  25 1
            25   23  26 1
            26   26  27 1


entry: C13857
name: --- - 1-Arachidonoylglycerol - 1-Arachidonoyl-sn-glycerol
formula: C23H38O4
kcf:
ATOM        27
            1   C2b C    19.5533  -12.2267
            2   C2b C    20.9533  -12.2267
            3   C1b C    18.3400  -12.9267
            4   C1b C    22.1667  -12.9267
            5   C2b C    17.1267  -12.2267
            6   C2b C    23.3800  -12.2267
            7   C2b C    15.7267  -12.2267
            8   C2b C    24.7800  -12.2267
            9   C1b C    14.5133  -12.9267
            10  C1b C    25.9933  -12.9267
            11  C1b C    13.3000  -12.2267
            12  C2b C    27.2067  -12.2267
            13  C1b C    12.0867  -12.9267
            14  C2b C    28.6067  -12.2267
            15  C7a C    10.8733  -12.2267
            16  C1b C    29.8200  -12.9267
            17  O7a O     9.6600  -12.9267
            18  O7a O    10.8733  -10.8267
            19  C1b C    31.0333  -12.2267
            20  C1b C    32.2467  -12.9267
            21  C1b C    33.4600  -12.2267
            22  C1a C    34.6733  -12.9267
            23  C1b C     8.2600  -12.9267
            24  C1c C     8.2600  -14.3267
            25  O1a O     6.8600  -14.3267
            26  C1b C     8.2600  -15.7267
            27  O1a O     6.8600  -15.7267
BOND        26
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   17  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1
            26   26  27 1


entry: C13858
formula: C21H44O3
name:
--- 
- 1-O-Octadecyl-sn-glycerol
- 1-O-Octadecylglycerol
- Batyl alcohol
- Glycerol octadecyl ether

kcf:
ATOM        24
            1   C1b C    14.5098  -12.9235
            2   C1b C    13.2967  -12.2237
            3   C1b C    12.0837  -12.9235
            4   C1b C    10.8706  -12.2237
            5   O2a O     9.6576  -12.9235
            6   C1b C     8.2580  -12.9235
            7   C1c C     8.2580  -14.3232
            8   O1a O     6.8583  -14.3232
            9   C1b C     8.2580  -15.7229
            10  O1a O     6.8583  -15.7229
            11  C1b C    15.7233  -12.2224
            12  C1b C    16.9403  -12.9245
            13  C1b C    18.1514  -12.2248
            14  C1b C    19.3663  -12.9258
            15  C1b C    20.5784  -12.2254
            16  C1b C    21.7928  -12.9261
            17  C1b C    23.0051  -12.2256
            18  C1b C    24.2194  -12.9261
            19  C1b C    25.4318  -12.2256
            20  C1b C    26.6461  -12.9261
            21  C1b C    27.8585  -12.2256
            22  C1b C    29.0727  -12.9262
            23  C1b C    30.2852  -12.2256
            24  C1a C    31.4994  -12.9262
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     9  10 1
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1


entry: C13859
formula: C19H40O3
name:
--- 
- 1-O-Hexadecyl-sn-glycerol
- 1-O-Hexadecylglycerol
- Chimyl alcohol
- Glycerol hexadecyl ether

kcf:
ATOM        22
            1   C1b C    16.0886  -12.2164
            2   C1b C    14.8762  -11.5170
            3   C1b C    13.6638  -12.2164
            4   C1b C    12.4514  -11.5170
            5   O2a O    11.2390  -12.2164
            6   C1b C     9.8402  -12.2164
            7   C1c C     9.8402  -13.6154
            8   O1a O     8.4413  -13.6154
            9   C1b C     9.8402  -15.0143
            10  O1a O     8.4413  -15.0143
            11  C1b C    17.3014  -11.5157
            12  C1b C    18.5178  -12.2174
            13  C1b C    19.7282  -11.5181
            14  C1b C    20.9425  -12.2187
            15  C1b C    22.1539  -11.5187
            16  C1b C    23.3676  -12.2190
            17  C1b C    24.5793  -11.5189
            18  C1b C    25.7929  -12.2190
            19  C1b C    27.0046  -11.5189
            20  C1b C    28.2183  -12.2190
            21  C1b C    29.4300  -11.5189
            22  C1a C    30.6436  -12.2191
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     9  10 1
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1


entry: C13860
name: --- - 1-O-Octadec-9-enyl glycerol - Selachyl alcohol
formula: C21H42O3
kcf:
ATOM        24
            1   C1b C    24.8544  -12.2165
            2   C1b C    26.0659  -11.5165
            3   C1b C    27.2793  -12.2165
            4   C1b C    28.4908  -11.5165
            5   C1b C    29.7041  -12.2166
            6   C1b C    30.9157  -11.5165
            7   C1b C    32.1289  -12.2166
            8   C1b C    16.0909  -12.2182
            9   C1b C    14.8783  -11.5187
            10  C1b C    13.6658  -12.2182
            11  C1b C    12.4532  -11.5187
            12  O2a O    11.2407  -12.2182
            13  C1b C     9.8416  -12.2182
            14  C1c C     9.8416  -13.6174
            15  O1a O     8.4425  -13.6174
            16  C1b C     9.8416  -15.0165
            17  O1a O     8.4425  -15.0165
            18  C1b C    17.3039  -11.5174
            19  C1b C    18.5205  -12.2192
            20  C1b C    19.7311  -11.5198
            21  C1b C    20.9455  -12.2205
            22  C2b C    22.1571  -11.5204
            23  C2b C    23.5667  -11.5267
            24  C1a C    33.3201  -11.5284
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   14  16 1
            15   16  17 1
            16    8  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 2
            22    1  23 1
            23    7  24 1


entry: C13861
name: --- - 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol
formula: C37H70O5
kcf:
ATOM        42
            1   C1b C    11.1067  -13.7200
            2   C1b C    12.3200  -13.0200
            3   C1b C    13.5333  -13.7200
            4   C1b C    14.7467  -13.0200
            5   C1b C    15.9600  -13.7200
            6   C1b C    17.1733  -13.0200
            7   C1b C    18.3867  -13.7200
            8   C1b C    19.6000  -13.0200
            9   C1b C    20.8133  -13.7200
            10  C1b C    22.0267  -13.0200
            11  C1b C    23.1933  -13.7200
            12  C7a C    24.4533  -13.0200
            13  O7a O    25.6667  -13.7200
            14  O7a O    24.4533  -11.6200
            15  C1b C    26.8800  -13.0200
            16  C1c C    28.0933  -13.7200
            17  C1b C    29.3067  -13.0200
            18  O1a O    30.5200  -13.7200
            19  O7a O    27.3933  -14.9333
            20  C1b C     9.8933  -13.0200
            21  C1b C     8.6800  -13.7200
            22  C1b C     7.4667  -13.0200
            23  C1a C     6.2533  -13.7200
            24  C1a C     5.3667  -15.6333
            25  C1b C     6.5800  -14.9333
            26  C1b C     7.7933  -15.6333
            27  C1b C     9.0067  -14.9333
            28  C1b C    10.2200  -15.6333
            29  C1b C    11.4333  -14.9333
            30  C1b C    12.6467  -15.6333
            31  C1b C    13.8600  -14.9333
            32  C2b C    15.0733  -15.6333
            33  C2b C    16.4733  -15.6333
            34  C1b C    17.6867  -14.9333
            35  C1b C    18.9000  -15.6333
            36  C1b C    20.1133  -14.9333
            37  C1b C    21.3267  -15.6333
            38  C1b C    22.5400  -14.9333
            39  C1b C    23.7533  -15.6333
            40  C1b C    24.9667  -14.9333
            41  C7a C    26.1800  -15.6333
            42  O7a O    26.1800  -17.0333
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   16  19 1 #Down
            19    1  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 2
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   39  40 1
            39   40  41 1
            40   41  19 1
            41   41  42 2


entry: C13862
name: --- - 1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol
formula: C37H72O4
kcf:
ATOM        41
            1   C1b C    13.9474  -12.6394
            2   C1b C    15.1601  -11.9397
            3   C1b C    16.3727  -12.6394
            4   C1b C    17.5855  -11.9397
            5   C1b C    18.7981  -12.6394
            6   C1b C    20.0108  -11.9397
            7   C1b C    21.2235  -12.6394
            8   C1b C    22.4362  -11.9397
            9   C1b C    23.6488  -12.6394
            10  C1b C    24.8616  -11.9397
            11  C1b C    26.0276  -12.6394
            12  C1b C    27.2869  -11.9397
            13  O2a O    28.4996  -12.6394
            14  C1b C    29.7123  -11.9397
            15  C1c C    30.9249  -12.6394
            16  C1b C    32.1377  -11.9397
            17  O1a O    33.3504  -12.6394
            18  O7a O    30.2253  -13.8520
            19  C1b C    12.7347  -11.9397
            20  C1b C    11.5220  -12.6394
            21  C1b C    10.3093  -11.9397
            22  C1a C     9.0966  -12.6394
            23  C1a C     8.2105  -14.5516
            24  C1b C     9.4231  -13.8520
            25  C1b C    10.6358  -14.5516
            26  C1b C    11.8485  -13.8520
            27  C1b C    13.0612  -14.5516
            28  C1b C    14.2738  -13.8520
            29  C1b C    15.4866  -14.5516
            30  C1b C    16.6992  -13.8520
            31  C2b C    17.9119  -14.5516
            32  C2b C    19.3111  -14.5516
            33  C1b C    20.5239  -13.8520
            34  C1b C    21.7366  -14.5516
            35  C1b C    22.9492  -13.8520
            36  C1b C    24.1620  -14.5516
            37  C1b C    25.3746  -13.8520
            38  C1b C    26.5873  -14.5516
            39  C1b C    27.8000  -13.8520
            40  C7a C    29.0127  -14.5516
            41  O7a O    29.0127  -15.9509
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   15  18 1 #Down
            18    1  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 2
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   39  40 1
            39   40  18 1
            40   40  41 2


entry: C13863
name: --- - 2,3-Di-O-phytanyl-sn-glycerol - Archaeol
formula: C43H88O3
kcf:
ATOM        46
            1   O2a O     8.7267   -9.1933
            2   C1c C     7.3733   -9.1933
            3   C1b C     7.3733  -11.7133
            4   O2a O     8.7267  -11.7133
            5   C1b C    11.2467  -11.7133
            6   C1c C    12.4133  -12.4133
            7   C1b C    13.5800  -11.7133
            8   C1b C    14.7933  -12.4133
            9   C1b C    15.9600  -11.7133
            10  C1c C    17.1267  -12.4133
            11  C1b C    18.2933  -11.7133
            12  C1b C    19.5067  -12.4133
            13  C1b C    20.6733  -11.7133
            14  C1c C    21.8400  -12.4133
            15  C1b C    23.0533  -11.7133
            16  C1b C    24.2200  -12.4133
            17  C1b C    25.3867  -11.7133
            18  C1c C    26.6000  -12.4133
            19  C1a C    27.7667  -11.7133
            20  C1b C    10.0333  -12.4133
            21  C1b C     7.3733   -6.6733
            22  O1a O     8.7267   -6.6733
            23  C1a C    12.4133  -13.5333
            24  C1a C    17.1267  -13.5333
            25  C1a C    21.8400  -13.5333
            26  C1a C    26.6000  -13.5333
            27  C1b C    11.1533   -9.1933
            28  C1c C    12.4133   -9.8933
            29  C1b C    13.5800   -9.1933
            30  C1b C    14.8400   -9.8933
            31  C1b C    16.0533   -9.1933
            32  C1c C    17.2667   -9.8933
            33  C1b C    18.4800   -9.1933
            34  C1b C    19.6933   -9.8933
            35  C1b C    20.9067   -9.1933
            36  C1c C    22.1200   -9.8933
            37  C1b C    23.3800   -9.1933
            38  C1b C    24.5933   -9.8933
            39  C1b C    25.7600   -9.1933
            40  C1c C    27.0667   -9.8933
            41  C1a C    28.2333   -9.1933
            42  C1b C     9.9400   -9.8933
            43  C1a C    12.4133  -11.0133
            44  C1a C    17.2667  -11.0133
            45  C1a C    22.1200  -11.0133
            46  C1a C    27.0667  -11.0133
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18    5  20 1
            19   20   4 1
            20    2  21 1
            21   21  22 1
            22    6  23 1
            23   10  24 1
            24   14  25 1
            25   18  26 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   39  40 1
            39   40  41 1
            40   27  42 1
            41   28  43 1
            42   32  44 1
            43   36  45 1
            44   40  46 1
            45   42   1 1


entry: C13864
name: --- - 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol
formula: C35H66O4
kcf:
ATOM        39
            1   C2b C    27.3000  -11.2467
            2   O2a O    28.5133  -11.9467
            3   C1b C    29.7267  -11.2467
            4   C1c C    30.9400  -11.9467
            5   C1b C    32.1533  -11.2467
            6   O1a O    33.3667  -11.9467
            7   O7a O    30.2400  -13.1600
            8   C1a C     8.2133  -13.8600
            9   C1b C     9.4267  -13.1600
            10  C1b C    10.6400  -13.8600
            11  C1b C    11.8533  -13.1600
            12  C1b C    13.0667  -13.8600
            13  C1b C    14.2800  -13.1600
            14  C1b C    15.4933  -13.8600
            15  C1b C    16.7067  -13.1600
            16  C2b C    17.9200  -13.8600
            17  C2b C    19.3200  -13.8600
            18  C1b C    20.5333  -13.1600
            19  C1b C    21.7467  -13.8600
            20  C1b C    22.9600  -13.1600
            21  C1b C    24.1733  -13.8600
            22  C1b C    25.3867  -13.1600
            23  C1b C    26.6000  -13.8600
            24  C1b C    27.8133  -13.1600
            25  C7a C    29.0267  -13.8600
            26  O7a O    29.0267  -15.2600
            27  C2b C    25.9000  -11.2467
            28  C1b C    14.9800  -11.9467
            29  C1b C    16.1933  -11.2467
            30  C1b C    17.4067  -11.9467
            31  C1b C    18.6200  -11.2467
            32  C1b C    19.8333  -11.9467
            33  C1b C    21.0467  -11.2467
            34  C1b C    22.2600  -11.9467
            35  C1b C    23.4733  -11.2467
            36  C1b C    24.6867  -11.9467
            37  C1b C    13.7667  -11.2467
            38  C1b C    12.5533  -11.9467
            39  C1a C    11.3400  -11.2467
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     4   7 1 #Down
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25   7 1
            25   25  26 2
            26    1  27 2
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  27 1
            36   28  37 1
            37   37  38 1
            38   38  39 1


entry: C13867
formula: C57H88O8
name:
--- 
- 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)- 5,6-octadienoyl)-sn-glycerol

kcf:
ATOM        65
            1   C2b C    13.5535  -14.1178
            2   C1b C    14.7222  -13.4633
            3   C1b C    15.9376  -14.1178
            4   C1b C    17.1063  -13.4633
            5   C1b C    18.2750  -14.1178
            6   C1b C    19.4904  -13.4633
            7   C1b C    20.6591  -14.1178
            8   C1b C    21.8278  -13.4633
            9   C7a C    22.9965  -14.1178
            10  O7a O    24.3989  -13.3231
            11  O7a O    22.9965  -15.5202
            12  C2b C    12.1978  -14.1178
            13  C1b C    11.0291  -13.4633
            14  C2b C     9.8137  -14.1178
            15  C2b C     8.4580  -14.1178
            16  C1b C     7.2893  -13.4633
            17  C2b C     6.1206  -14.1178
            18  C2b C     4.7182  -14.1178
            19  C1b C     3.5495  -13.4633
            20  C1a C     2.3808  -14.1178
            21  C1c C    25.7546  -13.3231
            22  C1b C    26.6428  -15.1930
            23  C1b C    26.4558  -12.1544
            24  O7a O    25.8013  -10.9857
            25  O7a O    25.9416  -16.4084
            26  C2b C    15.0026  -17.1096
            27  C1b C    16.2181  -16.4084
            28  C1b C    17.4335  -17.1096
            29  C1b C    18.6490  -16.4084
            30  C1b C    19.8644  -17.1096
            31  C1b C    21.0798  -16.4084
            32  C1b C    22.2953  -17.1096
            33  C1b C    23.5107  -16.4084
            34  C7a C    24.7261  -17.1096
            35  O7a O    24.7261  -18.5120
            36  C2b C    13.6002  -17.1096
            37  C1b C    12.3848  -16.4084
            38  C2b C    11.1705  -17.1100
            39  C2b C     9.7669  -17.1096
            40  C1b C     8.5515  -16.4084
            41  C2b C     7.3372  -17.1100
            42  C2b C     5.9336  -17.1096
            43  C1b C     4.7127  -16.4230
            44  C1a C     3.5085  -17.1364
            45  C7a C    24.5882  -10.2643
            46  C1b C    23.3751  -10.9642
            47  O7a O    24.5974   -8.8647
            48  C1b C    22.1632  -10.2640
            49  C1b C    20.9498  -10.9640
            50  C2b C    19.5493  -10.9642
            51  C0  C    18.1533  -10.9667
            52  C2b C    16.7533  -10.9667
            53  C1b C    15.5400  -11.6667
            54  O7a O    14.3267  -10.9667
            55  C7a C    13.1133  -11.6667
            56  C2b C    11.9000  -10.9667
            57  O7a O    13.1133  -12.8333
            58  C2b C    10.6867  -11.6667
            59  C2b C     9.4733  -10.9667
            60  C2b C     8.0733  -10.9667
            61  C1b C     6.8600  -11.6667
            62  C1b C     5.6478  -10.9663
            63  C1b C     4.4341  -11.6665
            64  C1b C     3.2214  -10.9658
            65  C1a C     2.0073  -11.6662
BOND        64
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    1  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   21  10 1
            21   21  22 1
            22   21  23 1
            23   23  24 1
            24   22  25 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  25 1
            34   34  35 2
            35   26  36 2
            36   36  37 1
            37   37  38 1
            38   38  39 2
            39   39  40 1
            40   40  41 1
            41   41  42 2
            42   42  43 1
            43   43  44 1
            44   24  45 1
            45   45  46 1
            46   45  47 2
            47   46  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 2
            51   51  52 2
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   55  57 2
            57   56  58 2
            58   58  59 1
            59   59  60 2
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1


entry: C13869
name: --- - 1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol
formula: C49H94O6
kcf:
ATOM        55
            1   C7a C    11.8969   -8.5384
            2   C1b C    13.1098   -7.8382
            3   O7a O    11.8969   -9.6582
            4   C1b C    14.3258   -8.5400
            5   C1b C    15.5382   -7.8400
            6   C1b C    16.7506   -8.5400
            7   C1b C    17.9631   -7.8400
            8   C1b C    19.1755   -8.5400
            9   C1b C    20.3879   -7.8400
            10  C1b C    21.6004   -8.5400
            11  C1b C    22.8128   -7.8400
            12  C1b C    24.0253   -8.5400
            13  C1b C    25.2377   -7.8400
            14  C1b C    26.4501   -8.5400
            15  C1b C    27.6626   -7.8400
            16  C1b C    28.8750   -8.5400
            17  C1a C    30.0874   -7.8400
            18  C1b C     9.0264   -6.5009
            19  C1c C     9.0264   -7.9040
            20  C1b C     9.0264   -9.3070
            21  O7a O    10.4295   -7.9040
            22  O7a O    10.2415   -5.7994
            23  O7a O    10.2415  -10.0086
            24  C7a C    11.4584   -5.0978
            25  C1b C    12.6730   -5.8001
            26  O7a O    11.4593   -3.7883
            27  C7a C    11.4584  -10.7101
            28  C1b C    12.6730  -10.0078
            29  O7a O    11.4593  -12.0664
            30  C1b C    13.8923   -5.0988
            31  C1b C    15.1076   -5.8005
            32  C1b C    16.3230   -5.0988
            33  C1b C    17.5383   -5.8005
            34  C1b C    18.7536   -5.0988
            35  C1b C    19.9690   -5.8005
            36  C1b C    21.1843   -5.0988
            37  C1b C    22.3997   -5.8005
            38  C1b C    23.6150   -5.0988
            39  C1b C    24.8303   -5.8005
            40  C1b C    26.0457   -5.0988
            41  C1b C    27.2610   -5.8005
            42  C1b C    28.4764   -5.0988
            43  C1b C    29.6917   -5.8005
            44  C1b C    30.9070   -5.0988
            45  C1a C    32.1325   -5.8064
            46  C1b C    13.8923  -10.7123
            47  C1b C    15.1076  -10.0106
            48  C1b C    16.3230  -10.7123
            49  C1b C    17.5383  -10.0106
            50  C1b C    18.7536  -10.7123
            51  C1b C    19.9690  -10.0106
            52  C1b C    21.1843  -10.7123
            53  C1b C    22.3997  -10.0106
            54  C1b C    23.6150  -10.7123
            55  C1a C    24.8170  -10.0184
BOND        54
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   18  19 1
            18   19  20 1
            19   19  21 1
            20   18  22 1
            21   20  23 1
            22   22  24 1
            23   24  25 1
            24   24  26 2
            25   23  27 1
            26   27  28 1
            27   27  29 2
            28   25  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   39  40 1
            39   40  41 1
            40   41  42 1
            41   42  43 1
            42   43  44 1
            43   44  45 1
            44   28  46 1
            45   46  47 1
            46   47  48 1
            47   48  49 1
            48   49  50 1
            49   50  51 1
            50   51  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1
            54    1  21 1


entry: C13870
name: --- - Tributyrin - Glyceryl tributyrate - Glycerol tributyrate
formula: C15H26O6
kcf:
ATOM        21
            1   C1b C    19.9795  -16.7615
            2   C1b C    21.1989  -17.4494
            3   C1a C    21.2146  -18.8454
            4   C7a C    19.9846  -15.3619
            5   C1b C    13.9182  -13.2469
            6   C1b C    12.6947  -12.5659
            7   C7a C    15.1291  -12.5521
            8   O7a O    16.3406  -13.2542
            9   O7a O    15.1315  -11.1490
            10  C1b C    21.1976   -9.0622
            11  C1b C    22.4090   -8.3601
            12  C1a C    22.4034   -6.9599
            13  O7a O    19.9817  -11.1570
            14  C7a C    21.1926  -10.4624
            15  O7a O    22.4041  -11.1645
            16  C1b C    17.5569  -12.5547
            17  C1c C    18.7684  -13.2568
            18  O7a O    18.7689  -14.6534
            19  C1b C    19.9839  -12.5559
            20  O7a O    21.1967  -14.6560
            21  C1a C    11.4793  -13.2525
BOND        20
            1     7   9 2
            2     7   5 1
            3     5   6 1
            4    10  11 1
            5    11  12 1
            6     4   1 1
            7     2   3 1
            8    13  14 1
            9    14  15 2
            10   14  10 1
            11   16  17 1
            12   17  18 1
            13   18   4 1
            14    7   8 1
            15   17  19 1
            16    1   2 1
            17    4  20 2
            18   19  13 1
            19   16   8 1
            20    6  21 1


entry: C13871
name: --- - 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn- glycerol
formula: C45H74O10
kcf:
ATOM        55
            1   O7a O    12.6000  -20.7200
            2   C1c C    11.2467  -20.7200
            3   C1b C    11.2467  -22.3533
            4   C1b C    11.2467  -19.2733
            5   O7a O    12.6467  -22.3533
            6   C2b C    23.5667  -23.0533
            7   C1b C    22.3533  -22.3533
            8   C1b C    21.0933  -23.0533
            9   C1b C    19.8800  -22.3533
            10  C1b C    18.6667  -23.0533
            11  C1b C    17.5000  -22.3533
            12  C1b C    16.2867  -23.0533
            13  C1b C    15.0733  -22.3533
            14  C7a C    13.8600  -23.0533
            15  O7a O    13.8600  -24.4533
            16  C2b C    24.9667  -23.0533
            17  C1b C    26.1800  -22.3533
            18  C2b C    27.3933  -23.0533
            19  C2b C    28.7933  -23.0533
            20  C1b C    29.9600  -22.3533
            21  C2b C    31.1733  -23.0533
            22  C2b C    32.6200  -23.0533
            23  C1b C    33.8333  -22.3533
            24  C1a C    35.0467  -23.0533
            25  C1y C     5.6467  -19.4600
            26  C1y C     5.6467  -20.8600
            27  O2x O     6.8600  -18.7600
            28  C1b C     4.4333  -18.7600
            29  C1y C     6.8600  -21.5600
            30  O1a O     4.4333  -21.5600
            31  C1y C     8.0733  -19.4600
            32  O1a O     3.3600  -19.6467
            33  C1y C     8.0733  -20.8600
            34  O1a O     6.8600  -22.9600
            35  O2a O     9.7067  -18.7600
            36  O1a O     9.2867  -21.5600
            37  C7a C    13.8133  -20.0200
            38  C2b C    23.6133  -20.0200
            39  C1b C    22.4000  -20.6733
            40  C1b C    21.1400  -20.0200
            41  C1b C    19.8800  -20.6733
            42  C1b C    18.6667  -20.0200
            43  C1b C    17.4533  -20.6733
            44  C1b C    16.2400  -20.0200
            45  C1b C    15.0267  -20.6733
            46  C2b C    25.0133  -20.0200
            47  C1b C    26.2267  -20.6733
            48  C2b C    27.4400  -20.0200
            49  C2b C    28.8400  -20.0200
            50  C1b C    30.0533  -20.6733
            51  C2b C    31.3133  -20.0200
            52  C2b C    32.7600  -20.0200
            53  C1b C    33.9733  -20.6733
            54  C1a C    35.1867  -20.0200
            55  O7a O    13.7928  -18.6202
BOND        55
            1     2   1 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14   5 1
            14   14  15 2
            15    6  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 1
            24   25  26 1
            25   25  27 1
            26   25  28 1 #Up
            27   26  29 1
            28   26  30 1 #Up
            29   27  31 1
            30   28  32 1
            31   29  33 1
            32   29  34 1 #Up
            33   31  35 1 #Up
            34   33  36 1 #Down
            35   31  33 1
            36    4  35 1
            37    1  37 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  37 1
            46   38  46 2
            47   46  47 1
            48   47  48 1
            49   48  49 2
            50   49  50 1
            51   50  51 1
            52   51  52 2
            53   52  53 1
            54   53  54 1
            55   37  55 2


entry: C13872
name: --- - Caldarchaeol
formula: C86H172O6
kcf:
ATOM        92
            1   C1x C     3.5348  -20.5851
            2   C1x C     4.7762  -19.8684
            3   C1y C     6.0175  -20.5851
            4   C1x C     7.2590  -19.8684
            5   C1x C     8.5004  -20.5851
            6   C1x C     9.7418  -19.8684
            7   C1y C    10.9834  -20.5851
            8   C1x C    12.2248  -19.8684
            9   C1x C    13.4663  -20.5851
            10  C1x C    14.7076  -19.8684
            11  C1y C    15.9490  -20.5851
            12  C1x C    17.1905  -19.8684
            13  C1x C    18.4319  -20.5851
            14  C1x C    19.6733  -19.8684
            15  C1y C    20.9148  -20.5851
            16  C1x C    22.1563  -19.8684
            17  C1x C    23.3977  -20.5851
            18  C1y C    24.6391  -19.8684
            19  C1x C    25.8805  -20.5851
            20  C1x C    27.1219  -19.8684
            21  C1x C    28.3634  -20.5851
            22  C1y C    29.6048  -19.8684
            23  C1x C    30.8462  -20.5851
            24  C1x C    32.0877  -19.8684
            25  C1x C    33.3290  -20.5851
            26  C1y C    34.5706  -19.8684
            27  C1x C    35.8120  -20.5851
            28  C1x C    37.0534  -19.8684
            29  C1x C    38.2949  -20.5851
            30  C1y C    39.5363  -19.8684
            31  C1x C    40.7777  -20.5851
            32  C1x C    42.0191  -19.8684
            33  O2x O     2.1013  -20.5851
            34  C1x C     0.6678  -20.5851
            35  C1y C     0.6678  -22.7354
            36  O2x O     2.1013  -22.7354
            37  C1b C     0.6678  -24.8856
            38  O1a O     2.1013  -24.8856
            39  C1x C     3.5348  -22.7354
            40  C1x C     4.7762  -22.0186
            41  C1y C     6.0175  -22.7354
            42  C1x C     7.2590  -22.0186
            43  C1x C     8.5004  -22.7354
            44  C1x C     9.7418  -22.0186
            45  C1y C    10.9834  -22.7354
            46  C1x C    12.2248  -22.0186
            47  C1x C    13.4663  -22.7354
            48  C1x C    14.7076  -22.0186
            49  C1y C    15.9490  -22.7354
            50  C1x C    17.1905  -22.0186
            51  C1x C    18.4319  -22.7354
            52  C1x C    19.6733  -22.0186
            53  C1y C    20.9148  -22.7354
            54  C1x C    22.1563  -22.0186
            55  C1x C    23.3977  -22.7354
            56  C1y C    24.6391  -22.0186
            57  C1x C    25.8805  -22.7354
            58  C1x C    27.1219  -22.0186
            59  C1x C    28.3634  -22.7354
            60  C1y C    29.6048  -22.0186
            61  C1x C    30.8462  -22.7354
            62  C1x C    32.0877  -22.0186
            63  C1x C    33.3290  -22.7354
            64  C1y C    34.5706  -22.0186
            65  C1x C    35.8120  -22.7354
            66  C1x C    37.0534  -22.0186
            67  C1x C    38.2949  -22.7354
            68  C1y C    39.5363  -22.0186
            69  C1x C    40.7777  -22.7354
            70  C1x C    42.0191  -22.0186
            71  O2x O    43.4333  -19.8684
            72  O2x O    43.4333  -22.0186
            73  C1x C    44.8668  -22.0186
            74  C1y C    44.8668  -19.8684
            75  C1b C    44.8668  -17.5270
            76  O1a O    43.4333  -17.5270
            77  C1a C     6.0175  -21.4950
            78  C1a C     6.0175  -23.9299
            79  C1a C    10.9834  -21.4950
            80  C1a C    10.9834  -23.9299
            81  C1a C    15.9490  -21.4950
            82  C1a C    15.9490  -23.9299
            83  C1a C    20.9148  -21.4950
            84  C1a C    20.9148  -23.9299
            85  C1a C    24.6391  -18.6739
            86  C1a C    24.6391  -21.1087
            87  C1a C    29.6048  -18.6739
            88  C1a C    29.6048  -21.1087
            89  C1a C    34.5706  -18.6740
            90  C1a C    34.5706  -21.1088
            91  C1a C    39.5363  -18.6740
            92  C1a C    39.5363  -21.1088
BOND        92
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    1  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   35  37 1
            37   37  38 1
            38   36  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   32  71 1
            71   70  72 1
            72   72  73 1
            73   71  74 1
            74   73  74 1
            75   74  75 1
            76   75  76 1
            77    3  77 1 #Down
            78   41  78 1 #Down
            79    7  79 1 #Down
            80   45  80 1 #Down
            81   11  81 1 #Down
            82   49  82 1 #Down
            83   15  83 1 #Down
            84   53  84 1 #Down
            85   18  85 1 #Down
            86   56  86 1 #Down
            87   22  87 1 #Down
            88   60  88 1 #Down
            89   26  89 1 #Down
            90   64  90 1 #Down
            91   30  91 1 #Down
            92   68  92 1 #Down


entry: C13874
name: --- - Gentiobiosyl-caldarchaeol - Glcbeta1-6Glcbeta-caldarchaeol
formula: C98H192O16
kcf:
ATOM        114
            1   C1x C    17.5861  -20.6840
            2   C1x C    18.8278  -19.9671
            3   C1y C    20.0695  -20.6840
            4   C1x C    21.3113  -19.9671
            5   C1x C    22.5530  -20.6840
            6   C1x C    23.7948  -19.9671
            7   C1y C    25.0367  -20.6840
            8   C1x C    26.2784  -19.9671
            9   C1x C    27.5203  -20.6840
            10  C1x C    28.7619  -19.9671
            11  C1y C    30.0036  -20.6840
            12  C1x C    31.2455  -19.9671
            13  C1x C    32.4872  -20.6840
            14  C1x C    33.7289  -19.9671
            15  C1y C    34.9708  -20.6840
            16  C1x C    36.2126  -19.9671
            17  C1x C    37.4543  -20.6840
            18  C1y C    38.6961  -19.9671
            19  C1x C    39.9378  -20.6840
            20  C1x C    41.1795  -19.9671
            21  C1x C    42.4214  -20.6840
            22  C1y C    43.6631  -19.9671
            23  C1x C    44.9048  -20.6840
            24  C1x C    46.1467  -19.9671
            25  C1x C    47.3883  -20.6840
            26  C1y C    48.6302  -19.9671
            27  C1x C    49.8720  -20.6840
            28  C1x C    51.1137  -19.9671
            29  C1x C    52.3555  -20.6840
            30  C1y C    53.5973  -19.9671
            31  C1x C    54.8390  -20.6840
            32  C1x C    56.0807  -19.9671
            33  O2x O    16.1522  -20.6840
            34  C1x C    14.7183  -20.6840
            35  C1y C    14.7183  -22.8349
            36  O2x O    16.1522  -22.8349
            37  C1b C    14.7183  -24.9856
            38  C1x C    17.5861  -22.8349
            39  C1x C    18.8278  -22.1179
            40  C1y C    20.0695  -22.8349
            41  C1x C    21.3113  -22.1179
            42  C1x C    22.5530  -22.8349
            43  C1x C    23.7948  -22.1179
            44  C1y C    25.0367  -22.8349
            45  C1x C    26.2784  -22.1179
            46  C1x C    27.5203  -22.8349
            47  C1x C    28.7619  -22.1179
            48  C1y C    30.0036  -22.8349
            49  C1x C    31.2455  -22.1179
            50  C1x C    32.4872  -22.8349
            51  C1x C    33.7289  -22.1179
            52  C1y C    34.9708  -22.8349
            53  C1x C    36.2126  -22.1179
            54  C1x C    37.4543  -22.8349
            55  C1y C    38.6961  -22.1179
            56  C1x C    39.9378  -22.8349
            57  C1x C    41.1795  -22.1179
            58  C1x C    42.4214  -22.8349
            59  C1y C    43.6631  -22.1179
            60  C1x C    44.9048  -22.8349
            61  C1x C    46.1467  -22.1179
            62  C1x C    47.3883  -22.8349
            63  C1y C    48.6302  -22.1179
            64  C1x C    49.8720  -22.8349
            65  C1x C    51.1137  -22.1179
            66  C1x C    52.3555  -22.8349
            67  C1y C    53.5973  -22.1179
            68  C1x C    54.8390  -22.8349
            69  C1x C    56.0807  -22.1179
            70  O2x O    57.4953  -19.9671
            71  O2x O    57.4953  -22.1179
            72  C1x C    58.9292  -22.1179
            73  C1y C    58.9292  -19.9671
            74  C1b C    58.9292  -17.6251
            75  O1a O    57.4953  -17.6251
            76  C1a C    20.0695  -21.5941
            77  C1a C    20.0695  -24.0297
            78  C1a C    25.0367  -21.5941
            79  C1a C    25.0367  -24.0297
            80  C1a C    30.0036  -21.5941
            81  C1a C    30.0036  -24.0297
            82  C1a C    34.9708  -21.5941
            83  C1a C    34.9708  -24.0297
            84  C1a C    38.6961  -18.7723
            85  C1a C    38.6961  -21.2077
            86  C1a C    43.6631  -18.7723
            87  C1a C    43.6631  -21.2077
            88  C1a C    48.6302  -18.7724
            89  C1a C    48.6302  -21.2078
            90  C1a C    53.5973  -18.7724
            91  C1a C    53.5973  -21.2078
            92  C1y C     9.7076  -25.6691
            93  C1y C     9.7076  -27.0693
            94  O2x O    10.9210  -24.9691
            95  C1b C     8.4942  -24.9691
            96  C1y C    10.9210  -27.7693
            97  O1a O     8.4942  -27.7693
            98  C1y C    12.1345  -25.6691
            99  O2a O     7.4207  -25.8558
            100 C1y C    12.1345  -27.0693
            101 O1a O    10.9210  -29.1695
            102 O2a O    13.3479  -24.9691
            103 O1a O    13.3479  -27.7693
            104 C1y C     3.7804  -26.5559
            105 C1y C     3.7804  -27.9560
            106 O2x O     4.9938  -25.8558
            107 C1b C     2.5669  -25.8558
            108 C1y C     4.9938  -28.6561
            109 O1a O     2.5669  -28.6561
            110 C1y C     6.2073  -26.5559
            111 O1a O     1.4935  -26.7426
            112 C1y C     6.2073  -27.9560
            113 O1a O     4.9938  -30.0562
            114 O1a O     7.4207  -28.6561
BOND        116
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    1  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   32  70 1
            70   69  71 1
            71   71  72 1
            72   70  73 1
            73   72  73 1
            74   73  74 1
            75   74  75 1
            76    3  76 1 #Down
            77   40  77 1 #Down
            78    7  78 1 #Down
            79   44  79 1 #Down
            80   11  80 1 #Down
            81   48  81 1 #Down
            82   15  82 1 #Down
            83   52  83 1 #Down
            84   18  84 1 #Down
            85   55  85 1 #Down
            86   22  86 1 #Down
            87   59  87 1 #Down
            88   26  88 1 #Down
            89   63  89 1 #Down
            90   30  90 1 #Down
            91   67  91 1 #Down
            92   92  93 1
            93   92  94 1
            94   92  95 1 #Up
            95   93  96 1
            96   93  97 1 #Down
            97   94  98 1
            98   95  99 1
            99   96 100 1
            100  96 101 1 #Up
            101  98 102 1 #Up
            102 100 103 1 #Down
            103  98 100 1
            104 104 105 1
            105 104 106 1
            106 104 107 1 #Up
            107 105 108 1
            108 105 109 1 #Down
            109 106 110 1
            110 107 111 1
            111 108 112 1
            112 108 113 1 #Up
            113 110  99 1 #Up
            114 112 114 1 #Down
            115 110 112 1
            116  37 102 1


entry: C13875
name: --- - 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
formula: C42H83NO8P
kcf:
ATOM        52
            1   C1c C    11.4267  -18.9182
            2   C1b C    11.4267  -20.2959
            3   O7a O    12.6125  -18.2264
            4   C1b C    10.2349  -18.2321
            5   O2b O    12.6125  -20.9819
            6   C7a C    12.6068  -16.8485
            7   O7a O    10.2349  -16.8544
            8   P1b P    13.8797  -20.9819
            9   C1b C    13.7984  -16.1684
            10  O7a O    11.4208  -16.1684
            11  C7a C     9.0432  -16.1742
            12  O2b O    15.3622  -20.9760
            13  O1c O    13.8677  -19.6855
            14  O3b O    13.8677  -22.4352
            15  C1b C    15.0831  -16.7380
            16  O7a O     7.8572  -16.8661
            17  C1b C     9.0433  -15.0174
            18  C1b C    16.1062  -22.0516
            19  C1b C    16.1760  -16.1568
            20  C1b C    17.4898  -22.0866
            21  C1b C    17.3737  -16.8428
            22  N1d N    18.2515  -23.2318 #+
            23  C1b C    18.5654  -16.1510
            24  C1a C    20.2919  -23.2144
            25  C1a C    17.6351  -24.4642
            26  C1a C    19.2397  -24.6851
            27  C1b C    19.7628  -16.8370
            28  C1b C    21.0069  -16.1102
            29  C2b C    22.2177  -16.7878
            30  C2b C    23.6026  -16.8035
            31  C1b C    24.8097  -16.1071
            32  C1b C    26.0157  -16.8039
            33  C1b C    27.2232  -16.1073
            34  C1b C    28.4297  -16.8044
            35  C1b C    29.6376  -16.1075
            36  C1b C    30.8439  -16.8045
            37  C1b C    32.0521  -16.1076
            38  C1a C    33.2582  -16.8045
            39  C1b C    10.2580  -14.3163
            40  C1b C    11.4757  -15.0193
            41  C1b C    12.6863  -14.3205
            42  C1b C    13.9002  -15.0214
            43  C1b C    15.1128  -14.3215
            44  C1b C    16.3258  -15.0219
            45  C1b C    17.5388  -14.3218
            46  C1b C    18.7517  -15.0220
            47  C1b C    19.9648  -14.3218
            48  C1b C    21.1774  -15.0220
            49  C1b C    22.3934  -14.3201
            50  C1b C    23.6103  -15.0228
            51  C1b C    24.8217  -14.3235
            52  C1a C    26.0357  -15.0245
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1
            26   23  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   17  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1


entry: C13876
name: --- - 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine
formula: C42H83NO7P
kcf:
ATOM        51
            1   C1c C    11.5733  -19.1800
            2   C1b C    11.5733  -20.5800
            3   O7a O    12.7867  -18.4800
            4   C1b C    10.4067  -18.4800
            5   O2b O    12.7867  -21.2800
            6   C7a C    12.7867  -17.0800
            7   O7a O    10.4067  -17.0800
            8   P1b P    14.0933  -21.2800
            9   C1b C    14.0000  -16.4267
            10  O7a O    11.5733  -16.4267
            11  C7a C     9.1933  -16.4267
            12  C1b C    15.5867  -21.2800
            13  O1c O    14.0933  -19.9733
            14  O3b O    14.0933  -22.7733
            15  C1b C    15.3067  -16.9867
            16  O7a O     7.9800  -17.1267
            17  C1b C     9.1933  -15.2600
            18  C1b C    16.3333  -22.3533
            19  C1b C    16.4267  -16.3800
            20  C1b C    17.6400  -17.0800
            21  C1b C    18.8533  -16.3800
            22  C1b C    20.0667  -17.0800
            23  C1b C    21.3267  -16.3333
            24  C2b C    22.5400  -17.0333
            25  C2b C    23.9400  -17.0333
            26  C1b C    25.1533  -16.3333
            27  C1b C    26.4133  -17.0333
            28  C1b C    27.6267  -16.3333
            29  C1b C    28.8400  -17.0333
            30  C1b C    30.0533  -16.3333
            31  C1b C    31.3133  -17.0333
            32  C1b C    32.5267  -16.3333
            33  C1a C    33.7400  -17.0333
            34  C1b C    10.4067  -14.5133
            35  C1b C    11.6667  -15.2600
            36  C1b C    12.8800  -14.5133
            37  C1b C    14.0933  -15.2600
            38  C1b C    15.3533  -14.5133
            39  C1b C    16.5667  -15.2600
            40  C1b C    17.7800  -14.5133
            41  C1b C    19.0400  -15.2600
            42  C1b C    20.2533  -14.5133
            43  C1b C    21.4667  -15.2600
            44  C1b C    22.7267  -14.5133
            45  C1b C    23.9400  -15.2600
            46  C1b C    25.2000  -14.5133
            47  C1a C    26.4133  -15.2600
            48  N1d N    17.5933  -22.3533 #+
            49  C1a C    18.2467  -23.4267
            50  C1a C    19.2267  -22.3533
            51  C1a C    18.6667  -21.0933
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   15  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   17  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   18  48 1
            48   48  49 1
            49   48  50 1
            50   48  51 1


entry: C13877
name: --- - 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine
formula: C39H76NO8P
kcf:
ATOM        49
            1   C1c C    18.9467  -19.3667
            2   C1b C    18.9467  -20.7667
            3   C1b C    17.7333  -18.6667
            4   O7a O    20.1600  -18.6667
            5   O2b O    20.1600  -21.4667
            6   O7a O    17.7333  -17.2667
            7   C7a C    20.1600  -17.2667
            8   P1b P    21.5600  -21.4667
            9   C7a C    16.5200  -16.5667
            10  O7a O    18.9467  -16.5667
            11  C1b C    21.3733  -16.5667
            12  O2b O    22.9600  -21.4667
            13  O1c O    21.5600  -20.0667
            14  O3b O    21.5600  -22.8667
            15  O7a O    15.3067  -17.2667
            16  C1b C    16.5200  -15.1667
            17  C1b C    23.6600  -22.6800
            18  C1b C    25.0600  -22.6800
            19  N1a N    25.7600  -23.8933
            20  C1b C    22.5867  -17.2667
            21  C1b C    23.8000  -16.5667
            22  C1b C    25.0133  -17.2667
            23  C1b C    26.2267  -16.5667
            24  C1b C    27.4400  -17.2667
            25  C1b C    28.6533  -16.5667
            26  C2b C    29.8667  -17.2667
            27  C2b C    31.2667  -17.2667
            28  C1b C    32.4800  -16.5667
            29  C1b C    33.6933  -17.2667
            30  C1b C    34.9067  -16.5667
            31  C1b C    36.1200  -17.2667
            32  C1b C    37.3333  -16.5667
            33  C1b C    38.5467  -17.2667
            34  C1b C    39.7600  -16.5667
            35  C1a C    40.9733  -17.2667
            36  C1b C    17.7333  -14.4667
            37  C1b C    18.9467  -15.1667
            38  C1b C    20.1600  -14.4667
            39  C1b C    21.3733  -15.1667
            40  C1b C    22.5867  -14.4667
            41  C1b C    23.8000  -15.1667
            42  C1b C    25.0133  -14.4667
            43  C1b C    26.2267  -15.1667
            44  C1b C    27.4400  -14.4667
            45  C1b C    28.6533  -15.1667
            46  C1b C    29.8667  -14.4667
            47  C1b C    31.0800  -15.1667
            48  C1b C    32.2933  -14.4667
            49  C1a C    33.5055  -15.1671
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   11  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   16  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1


entry: C13878
name: --- - 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3- phosphonoethanolamine
formula: C39H76NO7P
kcf:
ATOM        48
            1   C1c C    12.0320  -19.5452
            2   C1b C    12.0320  -20.9446
            3   C1b C    10.8191  -18.8455
            4   O7a O    13.2448  -18.8455
            5   O2b O    13.2448  -21.6443
            6   O7a O    10.8191  -17.4461
            7   C7a C    13.2448  -17.4461
            8   P1b P    14.6442  -21.6443
            9   C7a C     9.6063  -16.7464
            10  O7a O    12.0320  -16.7464
            11  C1b C    14.4576  -16.7464
            12  C1b C    16.0436  -21.6443
            13  O1c O    14.6442  -20.2449
            14  O3b O    14.6442  -23.0437
            15  O7a O     8.3935  -17.4461
            16  C1b C     9.6063  -15.3470
            17  C1b C    16.7433  -22.8571
            18  N1a N    18.1427  -22.8571
            19  C1b C    15.6705  -17.4461
            20  C1b C    16.8833  -16.7464
            21  C1b C    18.0960  -17.4461
            22  C1b C    19.3089  -16.7464
            23  C1b C    20.5217  -17.4461
            24  C1b C    21.7345  -16.7464
            25  C2b C    22.9474  -17.4461
            26  C2b C    24.3468  -17.4461
            27  C1b C    25.5596  -16.7464
            28  C1b C    26.7724  -17.4461
            29  C1b C    27.9853  -16.7464
            30  C1b C    29.1981  -17.4461
            31  C1b C    30.4108  -16.7464
            32  C1b C    31.6237  -17.4461
            33  C1b C    32.8365  -16.7464
            34  C1a C    34.0493  -17.4461
            35  C1b C    10.8191  -14.6473
            36  C1b C    12.0320  -15.3470
            37  C1b C    13.2448  -14.6473
            38  C1b C    14.4576  -15.3470
            39  C1b C    15.6705  -14.6473
            40  C1b C    16.8833  -15.3470
            41  C1b C    18.0960  -14.6473
            42  C1b C    19.3089  -15.3470
            43  C1b C    20.5217  -14.6473
            44  C1b C    21.7345  -15.3470
            45  C1b C    22.9474  -14.6473
            46  C1b C    24.1602  -15.3470
            47  C1b C    25.3730  -14.6473
            48  C1a C    26.5847  -15.3474
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   12  17 1
            17   17  18 1
            18   11  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   16  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1


entry: C13880
name: --- - 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine
formula: C40H76NO10P
kcf:
ATOM        52
            1   C1c C    12.0305  -19.5427
            2   C1b C    12.0305  -20.9419
            3   C1b C    10.8177  -18.8431
            4   O7a O    13.2431  -18.8431
            5   O2b O    13.2431  -21.6415
            6   O7a O    10.8177  -17.4438
            7   C7a C    13.2431  -17.4438
            8   P1b P    14.6423  -21.6415
            9   C7a C     9.6051  -16.7442
            10  O7a O    12.0305  -16.7442
            11  C1b C    14.4557  -16.7442
            12  O2b O    16.0416  -21.6415
            13  O1c O    14.6423  -20.2423
            14  O3b O    14.6423  -23.0407
            15  O7a O     8.3925  -17.4438
            16  C1b C     9.6051  -15.3450
            17  C1b C    15.6685  -17.4438
            18  C1b C    16.8811  -16.7442
            19  C1b C    18.0937  -17.4438
            20  C1b C    19.3064  -16.7442
            21  C1b C    20.5191  -17.4438
            22  C1b C    21.7317  -16.7442
            23  C2b C    22.9444  -17.4438
            24  C2b C    24.3437  -17.4438
            25  C1b C    25.5563  -16.7442
            26  C1b C    26.7689  -17.4438
            27  C1b C    27.9817  -16.7442
            28  C1b C    29.1943  -17.4438
            29  C1b C    30.4069  -16.7442
            30  C1b C    31.6197  -17.4438
            31  C1b C    32.8323  -16.7442
            32  C1a C    34.0449  -17.4438
            33  C1b C    10.8177  -14.6454
            34  C1b C    12.0305  -15.3450
            35  C1b C    13.2431  -14.6454
            36  C1b C    14.4557  -15.3450
            37  C1b C    15.6685  -14.6454
            38  C1b C    16.8811  -15.3450
            39  C1b C    18.0937  -14.6454
            40  C1b C    19.3064  -15.3450
            41  C1b C    20.5191  -14.6454
            42  C1b C    21.7317  -15.3450
            43  C1b C    22.9444  -14.6454
            44  C1b C    24.1571  -15.3450
            45  C1b C    25.3697  -14.6454
            46  C1a C    26.5812  -15.3454
            47  C1b C    17.2645  -20.9507
            48  C1c C    18.4719  -21.6630
            49  C6a C    19.7009  -20.9689
            50  O6a O    20.8931  -21.6721
            51  O6a O    19.7143  -19.5526
            52  N1a N    18.4791  -23.0522
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   11  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   16  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   12  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   48  52 1 #Up


entry: C13883
name: --- - 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol
formula: C40H77O10P
kcf:
ATOM        51
            1   C1c C    12.0291  -20.0537
            2   C1b C    12.0291  -21.4527
            3   C1b C    10.8164  -19.3542
            4   O7a O    13.2416  -19.3542
            5   O2b O    13.2416  -22.1522
            6   O7a O    10.8164  -17.9550
            7   C7a C    13.2416  -17.9550
            8   P1b P    14.6406  -22.1522
            9   C7a C     9.6040  -17.2555
            10  O7a O    12.0291  -17.2555
            11  C1b C    14.4540  -17.2555
            12  O2b O    16.0397  -22.1522
            13  O1c O    14.6406  -20.7532
            14  O3b O    14.6406  -23.5513
            15  O7a O     8.3915  -17.9550
            16  C1b C     9.6040  -15.8565
            17  C1b C    15.6667  -17.9550
            18  C1b C    16.8791  -17.2555
            19  C1b C    18.0916  -17.9550
            20  C1b C    19.3041  -17.2555
            21  C1b C    20.5167  -17.9550
            22  C1b C    21.7292  -17.2555
            23  C2b C    22.9417  -17.9550
            24  C2b C    24.3409  -17.9550
            25  C1b C    25.5533  -17.2555
            26  C1b C    26.7658  -17.9550
            27  C1b C    27.9784  -17.2555
            28  C1b C    29.1909  -17.9550
            29  C1b C    30.4033  -17.2555
            30  C1b C    31.6160  -17.9550
            31  C1b C    32.8285  -17.2555
            32  C1a C    34.0409  -17.9550
            33  C1b C    10.8164  -15.1570
            34  C1b C    12.0291  -15.8565
            35  C1b C    13.2416  -15.1570
            36  C1b C    14.4540  -15.8565
            37  C1b C    15.6667  -15.1570
            38  C1b C    16.8791  -15.8565
            39  C1b C    18.0916  -15.1570
            40  C1b C    19.3041  -15.8565
            41  C1b C    20.5167  -15.1570
            42  C1b C    21.7292  -15.8565
            43  C1b C    22.9417  -15.1570
            44  C1b C    24.1543  -15.8565
            45  C1b C    25.3667  -15.1570
            46  C1a C    26.5781  -15.8569
            47  C1b C    17.2625  -22.8611
            48  C1c C    18.4758  -22.1634
            49  C1b C    19.6855  -22.8647
            50  O1a O    20.9027  -22.1649
            51  O1a O    18.4783  -20.7667
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   11  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   16  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   12  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   48  51 1


entry: C13885
name: --- - 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate
formula: C40H78O13P2
kcf:
ATOM        55
            1   C1c C    12.0759  -20.0539
            2   C1b C    12.0759  -21.4529
            3   C1b C    10.8632  -19.3544
            4   O7a O    13.2884  -19.3544
            5   O2b O    13.2884  -22.1524
            6   O7a O    10.8632  -17.9552
            7   C7a C    13.2884  -17.9552
            8   P1b P    14.6874  -22.1524
            9   C7a C     9.6508  -17.2557
            10  O7a O    12.0759  -17.2557
            11  C1b C    14.5008  -17.2557
            12  O2b O    16.0865  -22.1524
            13  O1c O    14.6874  -20.7534
            14  O3b O    14.6874  -23.5515
            15  O7a O     8.4382  -17.9552
            16  C1b C     9.6508  -15.8567
            17  C1b C    15.7135  -17.9552
            18  C1b C    16.9259  -17.2557
            19  C1b C    18.1384  -17.9552
            20  C1b C    19.3510  -17.2557
            21  C1b C    20.5636  -17.9552
            22  C1b C    21.7761  -17.2557
            23  C2b C    22.9886  -17.9552
            24  C2b C    24.3878  -17.9552
            25  C1b C    25.6002  -17.2557
            26  C1b C    26.8127  -17.9552
            27  C1b C    28.0253  -17.2557
            28  C1b C    29.2379  -17.9552
            29  C1b C    30.4503  -17.2557
            30  C1b C    31.6630  -17.9552
            31  C1b C    32.8755  -17.2557
            32  C1a C    34.0879  -17.9552
            33  C1b C    10.8632  -15.1572
            34  C1b C    12.0759  -15.8567
            35  C1b C    13.2884  -15.1572
            36  C1b C    14.5008  -15.8567
            37  C1b C    15.7135  -15.1572
            38  C1b C    16.9259  -15.8567
            39  C1b C    18.1384  -15.1572
            40  C1b C    19.3510  -15.8567
            41  C1b C    20.5636  -15.1572
            42  C1b C    21.7761  -15.8567
            43  C1b C    22.9886  -15.1572
            44  C1b C    24.2012  -15.8567
            45  C1b C    25.4136  -15.1572
            46  C1a C    26.6250  -15.8571
            47  C1b C    17.3093  -22.8613
            48  C1c C    18.5227  -22.1636
            49  C1b C    19.7324  -22.8649
            50  O2b O    20.9496  -22.1651
            51  O1a O    18.5252  -20.7669
            52  P1b P    22.3524  -22.1658
            53  O1c O    23.7533  -22.1667
            54  O1c O    22.3533  -20.7667
            55  O3b O    22.3533  -23.5667
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   11  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   16  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   12  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   48  51 1
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   52  55 2


entry: C13888
name: --- - 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1'-myo- inositol
formula: C43H81O13P
kcf:
ATOM        57
            1   C1y C    17.4986  -21.6261
            2   C1y C    18.1940  -20.3988
            3   C1y C    18.2174  -22.8418
            4   O2b O    16.0958  -21.6436
            5   C1y C    19.6084  -20.3812
            6   O1a O    17.4809  -19.1947
            7   C1y C    19.6143  -22.8301
            8   O1a O    17.5277  -24.0634
            9   P1b P    14.6989  -21.6378
            10  C1y C    20.3098  -21.6028
            11  O1a O    20.3041  -19.1713
            12  O1a O    20.3215  -24.0343
            13  O2b O    13.3078  -21.6436
            14  O1c O    14.6930  -20.2350
            15  O3b O    14.6930  -23.0347
            16  O1a O    21.7126  -21.5970
            17  C1b C    12.0920  -20.9422
            18  C1c C    12.0920  -19.5454
            19  C1b C    10.8821  -18.8440
            20  O7a O    13.2961  -18.8440
            21  O7a O    10.8821  -17.4472
            22  C7a C    13.3018  -17.4412
            23  C7a C     9.6664  -16.7515
            24  O7a O    12.0802  -16.7809
            25  C1b C    14.4999  -16.7224
            26  O7a O     8.4622  -17.4706
            27  C1b C     9.6664  -15.3547
            28  C1b C    15.6908  -17.4159
            29  C1b C    16.9039  -16.7155
            30  C1b C    18.1170  -17.4159
            31  C1b C    19.3301  -16.7155
            32  C1b C    20.5432  -17.4159
            33  C1b C    21.7563  -16.7155
            34  C2b C    22.9694  -17.4159
            35  C2b C    24.3619  -17.4078
            36  C1b C    25.5753  -16.7077
            37  C1b C    26.7876  -17.4082
            38  C1b C    28.0014  -16.7079
            39  C1b C    29.2142  -17.4086
            40  C1b C    30.4283  -16.7082
            41  C1b C    31.6408  -17.4088
            42  C1b C    32.8551  -16.7082
            43  C1a C    34.0676  -17.4088
            44  C1b C    10.8735  -14.6542
            45  C1b C    12.0860  -15.3543
            46  C1b C    13.2985  -14.6542
            47  C1b C    14.5111  -15.3543
            48  C1b C    15.7236  -14.6542
            49  C1b C    16.9361  -15.3543
            50  C1b C    18.1486  -14.6542
            51  C1b C    19.3610  -15.3543
            52  C1b C    20.5735  -14.6542
            53  C1b C    21.7861  -15.3543
            54  C1b C    22.9986  -14.6542
            55  C1b C    24.2111  -15.3543
            56  C1b C    25.4236  -14.6542
            57  C1a C    26.6361  -15.3543
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   22  25 1
            25   23  26 2
            26   23  27 1
            27    7  10 1
            28   25  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 2
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   42  43 1
            44   27  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   51  52 1
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1


entry: C13889
formula: C37H71O8P
name:
--- 
- 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate
- 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-phosphate

kcf:
ATOM        46
            1   C1c C    12.0788  -20.0588
            2   C1b C    12.0788  -21.4581
            3   C1b C    10.8658  -19.3591
            4   O7a O    13.2916  -19.3591
            5   O2b O    13.2916  -22.1578
            6   O7a O    10.8658  -17.9595
            7   C7a C    13.2916  -17.9595
            8   P1b P    14.6910  -22.1578
            9   C7a C     9.6531  -17.2599
            10  O7a O    12.0788  -17.2599
            11  C1b C    14.5043  -17.2599
            12  O1c O    16.0904  -22.1578
            13  O1c O    14.6910  -20.7584
            14  O3b O    14.6910  -23.5572
            15  O7a O     8.4402  -17.9595
            16  C1b C     9.6531  -15.8605
            17  C1b C    15.7173  -17.9595
            18  C1b C    16.9300  -17.2599
            19  C1b C    18.1428  -17.9595
            20  C1b C    19.3557  -17.2599
            21  C1b C    20.5686  -17.9595
            22  C1b C    21.7814  -17.2599
            23  C2b C    22.9942  -17.9595
            24  C2b C    24.3937  -17.9595
            25  C1b C    25.6064  -17.2599
            26  C1b C    26.8192  -17.9595
            27  C1b C    28.0321  -17.2599
            28  C1b C    29.2450  -17.9595
            29  C1b C    30.4577  -17.2599
            30  C1b C    31.6707  -17.9595
            31  C1b C    32.8835  -17.2599
            32  C1a C    34.0962  -17.9595
            33  C1b C    10.8658  -15.1609
            34  C1b C    12.0788  -15.8605
            35  C1b C    13.2916  -15.1609
            36  C1b C    14.5043  -15.8605
            37  C1b C    15.7173  -15.1609
            38  C1b C    16.9300  -15.8605
            39  C1b C    18.1428  -15.1609
            40  C1b C    19.3557  -15.8605
            41  C1b C    20.5686  -15.1609
            42  C1b C    21.7814  -15.8605
            43  C1b C    22.9942  -15.1609
            44  C1b C    24.2071  -15.8605
            45  C1b C    25.4198  -15.1609
            46  C1a C    26.6314  -15.8609
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   11  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   16  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1


entry: C13890
formula: C37H72O11P2
name:
--- 
- 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate
- 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-pyrophosphate
- 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-diphosphate

kcf:
ATOM        50
            1   C1c C    12.0323  -20.0591
            2   C1b C    12.0323  -21.4584
            3   C1b C    10.8193  -19.3594
            4   O7a O    13.2451  -19.3594
            5   O2b O    13.2451  -22.1581
            6   O7a O    10.8193  -17.9597
            7   C7a C    13.2451  -17.9597
            8   P1b P    14.6445  -22.1581
            9   C7a C     9.6066  -17.2601
            10  O7a O    12.0323  -17.2601
            11  C1b C    14.4578  -17.2601
            12  O2c O    16.0439  -22.1581
            13  O1c O    14.6445  -20.7587
            14  O3b O    14.6445  -23.5575
            15  O7a O     8.3936  -17.9597
            16  C1b C     9.6066  -15.8607
            17  C1b C    15.6708  -17.9597
            18  C1b C    16.8836  -17.2601
            19  C1b C    18.0964  -17.9597
            20  C1b C    19.3093  -17.2601
            21  C1b C    20.5222  -17.9597
            22  C1b C    21.7350  -17.2601
            23  C2b C    22.9478  -17.9597
            24  C2b C    24.3474  -17.9597
            25  C1b C    25.5601  -17.2601
            26  C1b C    26.7729  -17.9597
            27  C1b C    27.9858  -17.2601
            28  C1b C    29.1987  -17.9597
            29  C1b C    30.4114  -17.2601
            30  C1b C    31.6245  -17.9597
            31  C1b C    32.8373  -17.2601
            32  C1a C    34.0500  -17.9597
            33  C1b C    10.8193  -15.1611
            34  C1b C    12.0323  -15.8607
            35  C1b C    13.2451  -15.1611
            36  C1b C    14.4578  -15.8607
            37  C1b C    15.6708  -15.1611
            38  C1b C    16.8836  -15.8607
            39  C1b C    18.0964  -15.1611
            40  C1b C    19.3093  -15.8607
            41  C1b C    20.5222  -15.1611
            42  C1b C    21.7350  -15.8607
            43  C1b C    22.9478  -15.1611
            44  C1b C    24.1608  -15.8607
            45  C1b C    25.3735  -15.1611
            46  C1a C    26.5851  -15.8611
            47  P1b P    17.4533  -22.1667
            48  O1c O    18.8533  -22.1667
            49  O1c O    17.4533  -20.7667
            50  O3b O    17.4533  -23.5667
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   11  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   16  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   12  47 1
            47   47  48 1
            48   47  49 1
            49   47  50 2


entry: C13891
name: --- - 1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate
formula: C36H65N3O15P2
kcf:
ATOM        56
            1   C1y C    34.0170  -21.4046
            2   N4y N    34.9069  -19.1097
            3   O2x O    32.8930  -20.5615
            4   C1y C    33.5955  -22.6691
            5   C8y C    33.6892  -18.4072
            6   C8x C    36.0777  -18.4072
            7   C1y C    31.8159  -21.3578
            8   C1y C    32.2374  -22.6691
            9   O1a O    34.3917  -23.7931
            10  N5x N    33.6892  -17.0022
            11  O5x O    32.4715  -19.0629
            12  C8x C    36.0777  -17.0022
            13  C1b C    30.5045  -20.9831
            14  O1a O    31.4880  -23.7931
            15  C8y C    34.9069  -16.3464
            16  O2b O    29.1463  -20.9831
            17  N1a N    34.9069  -14.9883
            18  P1b P    27.7880  -20.9831
            19  O2c O    26.3830  -20.9831
            20  O1c O    27.7880  -22.3413
            21  O3b O    27.7880  -19.5780
            22  P1b P    25.0248  -20.9831
            23  O2b O    23.6666  -20.9831
            24  O1c O    25.0248  -22.3413
            25  O3b O    25.0248  -19.5780
            26  C1b C    22.1211  -21.7324
            27  C1c C    20.9971  -21.2173
            28  C1b C    20.9971  -19.8123
            29  O7a O    19.8262  -21.6388
            30  O7a O    20.0135  -19.0629
            31  C7a C    18.6085  -22.3413
            32  C1b C    17.3907  -21.6856
            33  C1b C     7.6023  -21.6856
            34  C1b C     8.8669  -22.3881
            35  C1b C    10.0845  -21.6856
            36  C1b C    11.3023  -22.3881
            37  C1b C    12.5200  -21.6856
            38  C1b C    13.7376  -22.3881
            39  C1b C    14.9554  -21.6856
            40  C1b C    16.1731  -22.3881
            41  C1b C     6.3847  -22.3881
            42  O7a O    18.6085  -23.6526
            43  C1b C     6.6188  -19.7654
            44  C1b C     7.8365  -19.0629
            45  C1b C     9.0542  -19.7654
            46  C1b C    10.2719  -19.0629
            47  C1b C    11.4896  -19.7654
            48  C1b C    12.7073  -19.0629
            49  C1b C    13.9250  -19.7654
            50  C1b C    15.1427  -19.0629
            51  C1b C    16.3604  -19.7654
            52  C1b C    17.5781  -19.0629
            53  C7a C    18.7958  -19.7654
            54  O7a O    18.7958  -20.8894
            55  C1a C     5.4217  -19.0739
            56  C1a C     5.1841  -21.6945
BOND        57
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30    7   8 1
            31   12  15 1
            32   29  31 1
            33   31  32 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  32 1
            42   33  41 1
            43   31  42 2
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   51  52 1
            53   52  53 1
            54   53  30 1
            55   53  54 2
            56   43  55 1
            57   41  56 1


entry: C13892
name: --- - 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'- diphosphate
formula: C46H83N3O15P2
kcf:
ATOM        66
            1   C1y C    38.3845  -21.4333
            2   N4y N    39.2717  -19.1452
            3   O2x O    37.2638  -20.5928
            4   C1y C    37.9643  -22.6941
            5   C8y C    38.0576  -18.4448
            6   C8x C    40.4391  -18.4448
            7   C1y C    36.1431  -21.3866
            8   C1y C    36.6100  -22.6941
            9   O1a O    38.7580  -23.8148
            10  N5x N    38.0576  -17.0439
            11  O5x O    36.8436  -19.0986
            12  C8x C    40.4391  -17.0439
            13  C1b C    34.8356  -21.0131
            14  O1a O    35.8162  -23.8148
            15  C8y C    39.2717  -16.3902
            16  O2b O    33.4815  -21.0131
            17  N1a N    39.2717  -14.9893
            18  P1b P    32.1272  -21.0131
            19  O2c O    30.7264  -21.0131
            20  O1c O    32.1272  -22.3672
            21  O3b O    32.1272  -19.6122
            22  P1b P    29.3722  -21.0131
            23  O2b O    28.0181  -21.0131
            24  O1c O    29.3722  -22.3672
            25  O3b O    29.3722  -19.6122
            26  C1b C    26.4771  -21.7602
            27  C1c C    25.3097  -21.2465
            28  C1b C    25.3097  -19.8456
            29  O7a O    24.1423  -21.6668
            30  O7a O    24.3291  -19.0986
            31  C7a C    22.9282  -22.3672
            32  C1b C    21.7142  -21.7135
            33  C2b C    13.1689  -22.4139
            34  C1b C    14.3829  -21.7135
            35  C1b C    15.5970  -22.4139
            36  C1b C    16.8577  -21.7135
            37  C1b C    18.0719  -22.4139
            38  C1b C    19.2859  -21.7135
            39  C1b C    20.5000  -22.4139
            40  O7a O    22.9282  -23.6747
            41  C1b C    10.9275  -19.7990
            42  C1b C    12.1415  -19.0986
            43  C1b C    13.3556  -19.7990
            44  C1b C    14.5697  -19.0986
            45  C1b C    15.7838  -19.7990
            46  C1b C    17.0446  -19.0986
            47  C1b C    18.2586  -19.7990
            48  C1b C    19.4728  -19.0986
            49  C1b C    20.6868  -19.7990
            50  C1b C    21.9009  -19.0986
            51  C7a C    23.1150  -19.7990
            52  O7a O    23.1150  -20.9197
            53  C1b C     9.7133  -19.0986
            54  C2b C    11.7680  -22.4139
            55  C1a C     2.0552  -22.4139
            56  C1b C     3.2693  -21.7135
            57  C1b C     4.4835  -22.4139
            58  C1b C     5.6975  -21.7135
            59  C1b C     6.9116  -22.4139
            60  C1b C     8.1257  -21.7135
            61  C1b C     9.3398  -22.4139
            62  C1b C    10.5538  -21.7135
            63  C1b C     8.5004  -19.7994
            64  C1b C     7.2860  -19.0988
            65  C1b C     6.0724  -19.7998
            66  C1a C     4.8576  -19.0990
BOND        67
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30    7   8 1
            31   12  15 1
            32   29  31 1
            33   31  32 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  32 1
            41   31  40 2
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   51  30 1
            53   51  52 2
            54   41  53 1
            55   33  54 2
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   58  59 1
            60   59  60 1
            61   60  61 1
            62   61  62 1
            63   62  54 1
            64   53  63 1
            65   63  64 1
            66   64  65 1
            67   65  66 1


entry: C13894
name: --- - 1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
formula: C42H85NO7P
kcf:
ATOM        51
            1   C1c C    12.1220  -18.7710
            2   C1b C    12.1220  -20.1482
            3   O7a O    13.3074  -18.0795
            4   C1b C    10.9307  -18.0852
            5   O2b O    13.3074  -20.8339
            6   C7a C    13.3017  -16.7021
            7   O2a O    10.9307  -16.7080
            8   P1b P    14.5741  -20.8339
            9   C1b C    14.4928  -16.0223
            10  O7a O    12.1161  -16.0223
            11  C1b C     9.7395  -16.0280
            12  O2b O    16.0560  -20.8280
            13  O1c O    14.5621  -19.5380
            14  O3b O    14.5621  -22.2866
            15  C1b C    15.7770  -16.5916
            16  C1b C     9.7396  -14.8717
            17  C1b C    16.7998  -21.9032
            18  C1b C    16.8695  -16.0107
            19  C1b C    18.1828  -21.8915
            20  C1b C    18.0668  -16.6964
            21  N1d N    18.9442  -23.0363 #+
            22  C1b C    19.2580  -16.0049
            23  C1a C    20.9838  -23.0655
            24  C1a C    18.3281  -24.2682
            25  C1a C    19.9320  -24.4890
            26  C1b C    20.4549  -16.6906
            27  C1b C    21.6986  -15.9641
            28  C2b C    22.9089  -16.6414
            29  C2b C    24.2933  -16.6571
            30  C1b C    25.4999  -15.9610
            31  C1b C    26.7054  -16.6575
            32  C1b C    27.9125  -15.9612
            33  C1b C    29.1185  -16.6580
            34  C1b C    30.3260  -15.9614
            35  C1b C    31.5318  -16.6581
            36  C1b C    32.7395  -15.9615
            37  C1a C    33.9452  -16.6581
            38  C1b C    10.9538  -14.1709
            39  C1b C    12.1710  -14.8736
            40  C1b C    13.3812  -14.1751
            41  C1b C    14.5946  -14.8757
            42  C1b C    15.8067  -14.1761
            43  C1b C    17.0193  -14.8762
            44  C1b C    18.2318  -14.1764
            45  C1b C    19.4442  -14.8763
            46  C1b C    20.6569  -14.1764
            47  C1b C    21.8690  -14.8763
            48  C1b C    23.0845  -14.1747
            49  C1b C    24.3010  -14.8771
            50  C1b C    25.5119  -14.1781
            51  C1a C    26.7254  -14.8788
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   16  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1


entry: C13895
name: --- - 1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3- phosphocholine
formula: C40H79NO7P
kcf:
ATOM        49
            1   C1c C    11.5154  -18.8178
            2   C1b C    11.5154  -20.1950
            3   O7a O    12.7008  -18.1263
            4   C1b C    10.3241  -18.1320
            5   O2b O    12.7008  -20.8807
            6   C7a C    12.6951  -16.7489
            7   O2a O    10.3241  -16.7548
            8   P1b P    13.9676  -20.8807
            9   C1b C    13.8863  -16.0691
            10  O7a O    11.5095  -16.0691
            11  C2b C     9.1329  -16.0748
            12  O2b O    15.4495  -20.8748
            13  O1c O    13.9556  -19.5848
            14  O3b O    13.9556  -22.3334
            15  C1b C    15.1705  -16.6384
            16  C2b C     9.1330  -14.9185
            17  C1b C    16.1933  -21.9500
            18  C1b C    16.2630  -16.0575
            19  C1b C    17.5763  -21.9383
            20  C1b C    17.4603  -16.7432
            21  N1d N    18.3377  -23.0832 #+
            22  C1b C    18.6515  -16.0517
            23  C1a C    20.3773  -23.1124
            24  C1a C    17.7216  -24.3151
            25  C1a C    19.3255  -24.5359
            26  C1b C    19.8484  -16.7374
            27  C1b C    21.0921  -16.0109
            28  C2b C    22.3024  -16.6882
            29  C2b C    23.6868  -16.7039
            30  C1b C    24.8934  -16.0078
            31  C1b C    26.0990  -16.7043
            32  C1b C    27.3061  -16.0080
            33  C1b C    28.5121  -16.7048
            34  C1b C    29.7196  -16.0082
            35  C1b C    30.9254  -16.7049
            36  C1b C    32.1331  -16.0083
            37  C1a C    33.3388  -16.7049
            38  C1b C    10.3472  -14.2177
            39  C1b C    11.5644  -14.9204
            40  C1b C    12.7746  -14.2219
            41  C1b C    13.9881  -14.9225
            42  C1b C    15.2002  -14.2229
            43  C1b C    16.4128  -14.9230
            44  C1b C    17.6253  -14.2232
            45  C1b C    18.8377  -14.9231
            46  C1b C    20.0504  -14.2232
            47  C1b C    21.2625  -14.9231
            48  C1b C    22.4780  -14.2215
            49  C1a C    23.6945  -14.9239
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   16  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1


entry: C13896
name: --- - sn-Caldarchaeo-1-phosphoethanolamine
formula: C88H178NO9P
kcf:
ATOM        99
            1   C1x C     3.3490  -18.7701
            2   C1x C     4.5908  -18.0533
            3   C1y C     5.8324  -18.7701
            4   C1x C     7.0742  -18.0533
            5   C1x C     8.3160  -18.7701
            6   C1x C     9.5577  -18.0533
            7   C1y C    10.7996  -18.7701
            8   C1x C    12.0414  -18.0533
            9   C1x C    13.2832  -18.7701
            10  C1x C    14.5248  -18.0533
            11  C1y C    15.7666  -18.7701
            12  C1x C    17.0084  -18.0533
            13  C1x C    18.2501  -18.7701
            14  C1x C    19.4919  -18.0533
            15  C1y C    20.7337  -18.7701
            16  C1x C    21.9755  -18.0533
            17  C1x C    23.2173  -18.7701
            18  C1y C    24.4590  -18.0533
            19  C1x C    25.7007  -18.7701
            20  C1x C    26.9425  -18.0533
            21  C1x C    28.1843  -18.7701
            22  C1y C    29.4260  -18.0533
            23  C1x C    30.6678  -18.7701
            24  C1x C    31.9096  -18.0533
            25  C1x C    33.1512  -18.7701
            26  C1y C    34.3932  -18.0533
            27  C1x C    35.6349  -18.7701
            28  C1x C    36.8766  -18.0533
            29  C1x C    38.1185  -18.7701
            30  C1y C    39.3602  -18.0533
            31  C1x C    40.6019  -18.7701
            32  C1x C    41.8437  -18.0533
            33  O2x O     1.9151  -18.7701
            34  C1x C     0.4813  -18.7701
            35  C1y C     0.4813  -20.9210
            36  O2x O     1.9151  -20.9210
            37  C1b C     0.4813  -23.0718
            38  O1a O     1.9151  -23.0718
            39  C1x C     3.3490  -20.9210
            40  C1x C     4.5908  -20.2040
            41  C1y C     5.8324  -20.9210
            42  C1x C     7.0742  -20.2040
            43  C1x C     8.3160  -20.9210
            44  C1x C     9.5577  -20.2040
            45  C1y C    10.7996  -20.9210
            46  C1x C    12.0414  -20.2040
            47  C1x C    13.2832  -20.9210
            48  C1x C    14.5248  -20.2040
            49  C1y C    15.7666  -20.9210
            50  C1x C    17.0084  -20.2040
            51  C1x C    18.2501  -20.9210
            52  C1x C    19.4919  -20.2040
            53  C1y C    20.7337  -20.9210
            54  C1x C    21.9755  -20.2040
            55  C1x C    23.2173  -20.9210
            56  C1y C    24.4590  -20.2040
            57  C1x C    25.7007  -20.9210
            58  C1x C    26.9425  -20.2040
            59  C1x C    28.1843  -20.9210
            60  C1y C    29.4260  -20.2040
            61  C1x C    30.6678  -20.9210
            62  C1x C    31.9096  -20.2040
            63  C1x C    33.1512  -20.9210
            64  C1y C    34.3932  -20.2040
            65  C1x C    35.6349  -20.9210
            66  C1x C    36.8766  -20.2040
            67  C1x C    38.1185  -20.9210
            68  C1y C    39.3602  -20.2040
            69  C1x C    40.6019  -20.9210
            70  C1x C    41.8437  -20.2040
            71  O2x O    43.2582  -18.0533
            72  O2x O    43.2582  -20.2040
            73  C1x C    44.6921  -20.2040
            74  C1y C    44.6921  -18.0533
            75  C1b C    44.6921  -15.7112
            76  C1a C     5.8324  -19.6803
            77  C1a C     5.8324  -22.1158
            78  C1a C    10.7996  -19.6803
            79  C1a C    10.7996  -22.1158
            80  C1a C    15.7666  -19.6803
            81  C1a C    15.7666  -22.1158
            82  C1a C    20.7337  -19.6803
            83  C1a C    20.7337  -22.1158
            84  C1a C    24.4590  -16.8584
            85  C1a C    24.4590  -19.2939
            86  C1a C    29.4260  -16.8584
            87  C1a C    29.4260  -19.2939
            88  C1a C    34.3932  -16.8585
            89  C1a C    34.3932  -19.2940
            90  C1a C    39.3602  -16.8585
            91  C1a C    39.3602  -19.2940
            92  O2b O    46.1536  -15.7201
            93  P1b P    47.5534  -15.7201
            94  O2b O    48.9532  -15.7201
            95  O1c O    47.5534  -14.3204
            96  O3b O    47.5534  -17.1199
            97  C1b C    49.6531  -16.9333
            98  C1b C    51.0529  -16.9333
            99  N1a N    51.7528  -18.1464
BOND        99
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    1  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   35  37 1
            37   37  38 1
            38   36  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   32  71 1
            71   70  72 1
            72   72  73 1
            73   71  74 1
            74   73  74 1
            75   74  75 1
            76    3  76 1 #Down
            77   41  77 1 #Down
            78    7  78 1 #Down
            79   45  79 1 #Down
            80   11  80 1 #Down
            81   49  81 1 #Down
            82   15  82 1 #Down
            83   53  83 1 #Down
            84   18  84 1 #Down
            85   56  85 1 #Down
            86   22  86 1 #Down
            87   60  87 1 #Down
            88   26  88 1 #Down
            89   64  89 1 #Down
            90   30  90 1 #Down
            91   68  91 1 #Down
            92   92  93 1
            93   93  94 1
            94   93  95 1
            95   93  96 2
            96   94  97 1
            97   97  98 1
            98   98  99 1
            99   75  92 1


entry: C13897
name: --- - sn-Caldito-1-phosphoethanolamine
formula: C94H190NO15P
kcf:
ATOM        111
            1   C1x C    11.7133  -14.1400
            2   C1x C    12.9267  -13.4400
            3   C1y C    14.1867  -14.1400
            4   C1x C    15.4467  -13.4400
            5   C1x C    16.6600  -14.1400
            6   C1x C    17.9200  -13.4400
            7   C1y C    19.1333  -14.1400
            8   C1x C    20.3933  -13.4400
            9   C1x C    21.6533  -14.1400
            10  C1x C    22.8667  -13.4400
            11  C1y C    24.1267  -14.1400
            12  C1x C    25.3400  -13.4400
            13  C1x C    26.6000  -14.1400
            14  C1x C    27.8600  -13.4400
            15  C1y C    29.0733  -14.1400
            16  C1x C    30.3333  -13.4400
            17  C1x C    31.5467  -14.1400
            18  C1y C    32.8067  -13.4400
            19  C1x C    34.0200  -14.1400
            20  C1x C    35.2800  -13.4400
            21  C1x C    36.5400  -14.1400
            22  C1y C    37.7533  -13.4400
            23  C1x C    39.0133  -14.1400
            24  C1x C    40.2267  -13.4400
            25  C1x C    41.4867  -14.1400
            26  C1y C    42.7467  -13.4400
            27  C1x C    43.9600  -14.1400
            28  C1x C    45.2200  -13.4400
            29  C1x C    46.4333  -14.1400
            30  C1y C    47.6933  -13.4400
            31  C1x C    48.9533  -14.1400
            32  C1x C    50.1667  -13.4400
            33  O2x O    10.2667  -14.1400
            34  C1x C     8.8200  -14.1400
            35  C1y C     8.8200  -16.2867
            36  O2x O    10.2667  -16.2867
            37  C1c C     8.8200  -18.4333
            38  O1a O    10.2667  -18.4333
            39  C1x C    11.7133  -16.2867
            40  C1x C    12.9267  -15.5867
            41  C1y C    14.1867  -16.2867
            42  C1x C    15.4467  -15.5867
            43  C1x C    16.6600  -16.2867
            44  C1x C    17.9200  -15.5867
            45  C1y C    19.1333  -16.2867
            46  C1x C    20.3933  -15.5867
            47  C1x C    21.6533  -16.2867
            48  C1x C    22.8667  -15.5867
            49  C1y C    24.1267  -16.2867
            50  C1x C    25.3400  -15.5867
            51  C1x C    26.6000  -16.2867
            52  C1x C    27.8600  -15.5867
            53  C1y C    29.0733  -16.2867
            54  C1x C    30.3333  -15.5867
            55  C1x C    31.5467  -16.2867
            56  C1y C    32.8067  -15.5867
            57  C1x C    34.0200  -16.2867
            58  C1x C    35.2800  -15.5867
            59  C1x C    36.5400  -16.2867
            60  C1y C    37.7533  -15.5867
            61  C1x C    39.0133  -16.2867
            62  C1x C    40.2267  -15.5867
            63  C1x C    41.4867  -16.2867
            64  C1y C    42.7467  -15.5867
            65  C1x C    43.9600  -16.2867
            66  C1x C    45.2200  -15.5867
            67  C1x C    46.4333  -16.2867
            68  C1y C    47.6933  -15.5867
            69  C1x C    48.9533  -16.2867
            70  C1x C    50.1667  -15.5867
            71  O2x O    51.6133  -13.4400
            72  O2x O    51.6133  -15.5867
            73  C1x C    53.0133  -15.5867
            74  C1y C    53.0133  -13.4400
            75  C1b C    53.0133  -11.1067
            76  C1a C    14.1867  -15.0733
            77  C1a C    14.1867  -17.5000
            78  C1a C    19.1333  -15.0733
            79  C1a C    19.1333  -17.5000
            80  C1a C    24.1267  -15.0733
            81  C1a C    24.1267  -17.5000
            82  C1a C    29.0733  -15.0733
            83  C1a C    29.0733  -17.5000
            84  C1a C    32.8067  -12.2267
            85  C1a C    32.8067  -14.6533
            86  C1a C    37.7533  -12.2267
            87  C1a C    37.7533  -14.6533
            88  C1a C    42.7467  -12.2267
            89  C1a C    42.7467  -14.6533
            90  C1a C    47.6933  -12.2267
            91  C1a C    47.6933  -14.6533
            92  O2b O    54.5067  -11.1067
            93  P1b P    55.9067  -11.1067
            94  O2b O    57.3067  -11.1067
            95  O1c O    55.9067   -9.7067
            96  O3b O    55.9067  -12.5067
            97  C1b C    58.0067  -12.3200
            98  C1b C    59.4067  -12.3200
            99  N1a N    60.1067  -13.5333
            100 C1b C     2.7533  -19.1333
            101 C1c C     3.9667  -18.4333
            102 C1c C     5.1800  -19.1333
            103 C1c C     6.3933  -18.4333
            104 C1d C     7.6067  -19.1333
            105 O1a O     2.7533  -20.5333
            106 O1a O     3.9667  -17.0333
            107 O1a O     5.1800  -20.5333
            108 O1a O     6.3933  -17.0333
            109 O1a O     7.6067  -17.7333
            110 C1b C     7.6067  -20.5333
            111 O1a O     8.5867  -21.5133
BOND        111
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    1  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   35  37 1
            37   37  38 1
            38   36  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   32  71 1
            71   70  72 1
            72   72  73 1
            73   71  74 1
            74   73  74 1
            75   74  75 1
            76    3  76 1 #Down
            77   41  77 1 #Down
            78    7  78 1 #Down
            79   45  79 1 #Down
            80   11  80 1 #Down
            81   49  81 1 #Down
            82   15  82 1 #Down
            83   53  83 1 #Down
            84   18  84 1 #Down
            85   56  85 1 #Down
            86   22  86 1 #Down
            87   60  87 1 #Down
            88   26  88 1 #Down
            89   64  89 1 #Down
            90   30  90 1 #Down
            91   68  91 1 #Down
            92   92  93 1
            93   93  94 1
            94   93  95 1
            95   93  96 2
            96   94  97 1
            97   97  98 1
            98   98  99 1
            99   75  92 1
            100 100 101 1
            101 101 102 1
            102 102 103 1
            103 103 104 1
            104 104  37 1
            105 100 105 1
            106 101 106 1
            107 102 107 1
            108 103 108 1
            109 104 109 1
            110 104 110 1
            111 110 111 1


entry: C13898
name: --- - 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3- phosphatidylcholine
formula: C32H60NO11P
kcf:
ATOM        45
            1   C1c C    14.4221  -17.1602
            2   C1b C    14.4221  -18.5526
            3   C1b C    15.6251  -16.4643
            4   O2b O    15.6251  -19.2419
            5   O7a O    15.6251  -15.0788
            6   P1b P    15.6251  -20.6339
            7   C7a C    16.8280  -14.3827
            8   O2b O    16.8280  -21.3301
            9   O3b O    14.4221  -21.3301
            10  O0  O    15.6185  -22.3575 #-
            11  C1b C    18.0311  -15.0788
            12  O7a O    16.8280  -12.9903
            13  C1b C    18.0311  -20.6339
            14  C1b C    19.2341  -14.3827
            15  C1b C    19.2341  -21.3301
            16  C1b C    20.4370  -15.0788
            17  N1d N    20.4370  -20.6339 #+
            18  C1b C    21.6400  -14.3827
            19  C1a C    21.6400  -21.3301
            20  C1a C    20.4370  -19.2419
            21  C1a C    20.7953  -21.9721
            22  C1b C    22.8430  -15.0788
            23  C1b C    24.0459  -14.3827
            24  C1b C    25.2489  -15.0788
            25  C1b C    26.4518  -14.3827
            26  C1b C    27.6549  -15.0788
            27  C1b C    28.8579  -14.3827
            28  C1b C    30.0608  -15.0788
            29  C1b C    31.2638  -14.3827
            30  C1b C    32.4666  -15.0788
            31  C1b C    33.6695  -14.3827
            32  C1a C    34.8725  -15.0788
            33  O7a O    15.6301  -17.8570
            34  C7a C    16.8348  -17.1609
            35  C1b C    18.0502  -17.8619
            36  C1b C    19.2609  -17.1623
            37  O7a O    16.8342  -15.7647
            38  C1b C    20.4877  -17.8699
            39  C1c C    21.6976  -17.1707
            40  C2b C    22.9133  -17.8719
            41  C2b C    24.1248  -17.1717
            42  C6a C    25.3396  -17.8724
            43  O6a O    26.5517  -17.1720
            44  O6a O    25.3402  -19.2733
            45  O1a O    21.6970  -15.7733
BOND        44
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    1  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   34  37 2
            37   36  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 2
            41   41  42 1
            42   42  43 2
            43   42  44 1
            44   39  45 1


entry: C13900
name: --- - 1-Palmitoyl-2-(5-keto-6-octendioyl)-sn-glycero-3-phosphatidylcholine
formula: C32H58NO11P
kcf:
ATOM        45
            1   C1c C    12.6448  -17.1555
            2   C1b C    12.6448  -18.5475
            3   C1b C    13.8475  -16.4598
            4   O2b O    13.8475  -19.2366
            5   O7a O    13.8475  -15.0746
            6   P1b P    13.8475  -20.6282
            7   C7a C    15.0500  -14.3787
            8   O2b O    15.0500  -21.3242
            9   O3b O    12.6448  -21.3242
            10  O0  O    13.8409  -22.3513 #-
            11  C1b C    16.2528  -15.0746
            12  O7a O    15.0500  -12.9867
            13  C1b C    16.2528  -20.6282
            14  C1b C    17.4555  -14.3787
            15  C1b C    17.4555  -21.3242
            16  C1b C    18.6580  -15.0746
            17  N1d N    18.6580  -20.6282 #+
            18  C1b C    19.8607  -14.3787
            19  C1a C    19.8607  -21.3242
            20  C1a C    18.6580  -19.2366
            21  C1a C    19.0162  -21.9660
            22  C1b C    21.0634  -15.0746
            23  C1b C    22.2659  -14.3787
            24  C1b C    23.4686  -15.0746
            25  C1b C    24.6712  -14.3787
            26  C1b C    25.8739  -15.0746
            27  C1b C    27.0766  -14.3787
            28  C1b C    28.2792  -15.0746
            29  C1b C    29.4818  -14.3787
            30  C1b C    30.6843  -15.0746
            31  C1b C    31.8869  -14.3787
            32  C1a C    33.0895  -15.0746
            33  O7a O    13.8525  -17.8521
            34  C7a C    15.0568  -17.1562
            35  C1b C    16.2719  -17.8570
            36  C1b C    17.4823  -17.1576
            37  O7a O    15.0562  -15.7604
            38  C1b C    18.7087  -17.8650
            39  C5a C    19.9183  -17.1660
            40  C2b C    21.1336  -17.8670
            41  C2b C    22.3448  -17.1670
            42  C6a C    23.5593  -17.8675
            43  O6a O    24.7710  -17.1673
            44  O6a O    23.5599  -19.2680
            45  O5a O    19.9177  -15.7689
BOND        44
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    1  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   34  37 2
            37   36  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 2
            41   41  42 1
            42   42  43 2
            43   42  44 1
            44   39  45 2


entry: C13901
name: --- - 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine
formula: C32H60NO10P
kcf:
ATOM        44
            1   C1c C    12.6250  -17.1250
            2   C1b C    12.6250  -18.5000
            3   C1b C    13.8750  -16.5000
            4   O2b O    13.8750  -19.2500
            5   O7a O    13.8750  -15.1250
            6   P1b P    13.8750  -20.6250
            7   C7a C    15.0000  -14.3750
            8   O2b O    15.0000  -21.3750
            9   O3b O    12.6250  -21.3750
            10  O0  O    13.8750  -22.3750 #-
            11  C1b C    16.2500  -15.1250
            12  O7a O    15.0000  -13.0000
            13  C1b C    16.2500  -20.6250
            14  C1b C    17.5000  -14.3750
            15  C1b C    17.5000  -21.3750
            16  C1b C    18.6250  -15.1250
            17  N1d N    18.6250  -20.6250 #+
            18  C1b C    19.8750  -14.3750
            19  C1a C    19.8750  -21.3750
            20  C1a C    18.6250  -19.2500
            21  C1a C    19.0000  -22.0000
            22  C1b C    21.1250  -15.1250
            23  C1b C    22.2500  -14.3750
            24  C1b C    23.5000  -15.1250
            25  C1b C    24.6250  -14.3750
            26  C1b C    25.8750  -15.1250
            27  C1b C    27.1250  -14.3750
            28  C1b C    28.2500  -15.1250
            29  C1b C    29.5000  -14.3750
            30  C1b C    30.6250  -15.1250
            31  C1b C    31.8750  -14.3750
            32  C1a C    33.1250  -15.1250
            33  O7a O    13.8750  -17.8750
            34  C7a C    15.0000  -17.1250
            35  C1b C    16.2500  -17.8750
            36  C1b C    17.5000  -17.1250
            37  O7a O    15.0000  -15.7500
            38  C1b C    18.7500  -17.8750
            39  C1c C    19.8750  -17.1250
            40  C2b C    21.1250  -17.8750
            41  C2b C    22.3750  -17.1250
            42  C4a C    23.5000  -17.8750
            43  O4a O    24.7500  -17.1250
            44  O1a O    19.8750  -15.7500
BOND        43
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    1  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   34  37 2
            37   36  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 2
            41   41  42 1
            42   42  43 2
            43   39  44 1


entry: C13902
name: --- - 1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3- phosphatidylcholine
formula: C32H58NO10P
kcf:
ATOM        44
            1   C1c C    12.6449  -17.1557
            2   C1b C    12.6449  -18.5477
            3   C1b C    13.8477  -16.4600
            4   O2b O    13.8477  -19.2368
            5   O7a O    13.8477  -15.0748
            6   P1b P    13.8477  -20.6284
            7   C7a C    15.0502  -14.3789
            8   O2b O    15.0502  -21.3244
            9   O3b O    12.6449  -21.3244
            10  O0  O    13.8411  -22.3516 #-
            11  C1b C    16.2530  -15.0748
            12  O7a O    15.0502  -12.9868
            13  C1b C    16.2530  -20.6284
            14  C1b C    17.4557  -14.3789
            15  C1b C    17.4557  -21.3244
            16  C1b C    18.6582  -15.0748
            17  N1d N    18.6582  -20.6284 #+
            18  C1b C    19.8609  -14.3789
            19  C1a C    19.8609  -21.3244
            20  C1a C    18.6582  -19.2368
            21  C1a C    19.0164  -21.9663
            22  C1b C    21.0636  -15.0748
            23  C1b C    22.2662  -14.3789
            24  C1b C    23.4689  -15.0748
            25  C1b C    24.6715  -14.3789
            26  C1b C    25.8742  -15.0748
            27  C1b C    27.0769  -14.3789
            28  C1b C    28.2795  -15.0748
            29  C1b C    29.4821  -14.3789
            30  C1b C    30.6847  -15.0748
            31  C1b C    31.8873  -14.3789
            32  C1a C    33.0899  -15.0748
            33  O7a O    13.8527  -17.8523
            34  C7a C    15.0570  -17.1564
            35  C1b C    16.2721  -17.8572
            36  C1b C    17.4825  -17.1578
            37  O7a O    15.0564  -15.7606
            38  C1b C    18.7089  -17.8652
            39  C5a C    19.9185  -17.1662
            40  C2b C    21.1338  -17.8672
            41  C2b C    22.3451  -17.1672
            42  C4a C    23.5596  -17.8677
            43  O4a O    24.7713  -17.1675
            44  O5a O    19.9179  -15.7691
BOND        43
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    1  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   34  37 2
            37   36  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 2
            41   41  42 1
            42   42  43 2
            43   39  44 2


entry: C13903
formula: C24H52NO6P
name:
--- 
- 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine
- 1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine

kcf:
ATOM        32
            1   C1c C    12.6428  -17.1528
            2   C1b C    12.6428  -18.5446
            3   C1b C    13.8454  -16.4572
            4   O2b O    13.8454  -19.2336
            5   O2a O    13.8454  -15.0723
            6   P1b P    13.8454  -20.6249
            7   C1b C    15.0477  -14.3765
            8   O2b O    15.0477  -21.3208
            9   O3b O    12.6428  -21.3208
            10  O0  O    13.8388  -22.3478 #-
            11  C1b C    16.2503  -15.0723
            12  C1b C    16.2503  -20.6249
            13  C1b C    17.4528  -14.3765
            14  C1b C    17.4528  -21.3208
            15  C1b C    18.6551  -15.0723
            16  N1d N    18.6551  -20.6249 #+
            17  C1b C    19.8575  -14.3765
            18  C1a C    19.8575  -21.3208
            19  C1a C    18.6551  -19.2336
            20  C1a C    19.0132  -21.9626
            21  C1b C    21.0600  -15.0723
            22  C1b C    22.2624  -14.3765
            23  C1b C    23.4649  -15.0723
            24  C1b C    24.6673  -14.3765
            25  C1b C    25.8698  -15.0723
            26  C1b C    27.0723  -14.3765
            27  C1b C    28.2747  -15.0723
            28  C1b C    29.4771  -14.3765
            29  C1b C    30.6795  -15.0723
            30  C1b C    31.8819  -14.3765
            31  C1a C    33.0843  -15.0723
            32  O1a O    13.8504  -17.8493
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31    1  32 1


entry: C13906
name: --- - Balofloxacin
formula: C20H24FN3O4
kcf:
ATOM        28
            1   C8y C    24.7042  -18.4756
            2   O2a O    25.9638  -20.5750
            3   C1y C    28.4132  -20.5750
            4   C8y C    25.9638  -19.1754
            5   C8y C    24.7042  -17.0760
            6   C8x C    25.9638  -16.3762
            7   N4y N    28.4132  -19.1754
            8   C8y C    27.1535  -18.4756
            9   C8y C    27.1535  -17.1459
            10  C8y C    28.4132  -16.4461
            11  C8y C    29.6029  -17.0760
            12  C8x C    29.6029  -18.4756
            13  C6a C    30.7925  -16.3762
            14  O6a O    30.7925  -14.9765
            15  O6a O    32.0522  -17.0760
            16  O5x O    28.4132  -15.0465
            17  X   F    23.5145  -16.3762
            18  C1x C    27.7134  -21.7647
            19  C1x C    29.1130  -21.7647
            20  N1y N    23.5145  -19.1754
            21  C1x C    23.5145  -20.5750
            22  C1x C    22.3248  -21.2748
            23  C1x C    21.0652  -20.5750
            24  C1y C    21.0652  -19.1754
            25  C1x C    22.3248  -18.4756
            26  N1b N    19.8755  -18.4756
            27  C1a C    18.6858  -19.1754
            28  C1a C    24.7042  -21.2748
BOND        31
            1     1   5 1
            2     5   6 2
            3     6   9 1
            4     2   4 1
            5     7   3 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10   11  12 2
            11   12   7 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   10  16 2
            16    8   4 1
            17    5  17 1
            18    4   1 2
            19   18  19 1
            20   19   3 1
            21   18   3 1
            22    1  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   24  26 1 #Up
            30   26  27 1
            31    2  28 1


entry: C13907
name: --- - OM-174 - Triacyl lipid A OM-174 - Triacyl lipid A
formula: C52H100N2O20P2
kcf:
ATOM        76
            1   C1y C     9.8712  -15.7961
            2   C1y C    11.0763  -15.1009
            3   C1y C     8.6661  -15.1009
            4   O1a O     9.8712  -17.1958
            5   C1y C    11.0763  -13.7012
            6   N1b N    12.2814  -15.7961
            7   C1y C     8.6661  -13.7012
            8   O2b O     7.4428  -15.7961
            9   O2x O     9.8712  -12.9966
            10  O2a O    12.2814  -12.9966
            11  C5a C    12.2814  -17.1958
            12  C1b C     7.4428  -12.9966
            13  P1b P     6.0431  -15.7869
            14  C1b C    13.4957  -12.3015
            15  C1b C    13.4957  -17.9003
            16  O5a O    11.0763  -17.9003
            17  O1a O     7.4428  -11.5972
            18  O1c O     6.0336  -14.3963
            19  O1c O     4.6433  -15.7869
            20  O3b O     6.0336  -17.1866
            21  C1y C    14.7099  -13.0060
            22  C1c C    13.5048  -19.3001
            23  C1y C    14.7099  -14.3963
            24  O2x O    15.9241  -12.3109
            25  C1b C    12.2906  -19.9952
            26  O7a O    14.7190  -19.9952
            27  C1y C    15.9241  -15.1009
            28  O1a O    13.7290  -14.9142
            29  C1y C    17.1386  -13.0060
            30  C1b C    12.2906  -21.3855
            31  C1y C    17.1386  -14.3963
            32  O1a O    15.9241  -16.5006
            33  O2b O    18.3435  -12.3109
            34  C1b C    11.0763  -22.0901
            35  N1b N    18.3435  -15.1009
            36  P1b P    18.3435  -10.9112
            37  C1b C    11.0763  -23.4989
            38  C5a C    19.5580  -14.3963
            39  O1c O    16.9437  -10.9018
            40  O1c O    18.3343   -9.5115
            41  O3b O    19.7432  -10.9112
            42  C1b C     9.8712  -24.1849
            43  C1b C    20.7628  -15.1009
            44  O5a O    19.5485  -12.9966
            45  C1b C     9.8712  -25.5847
            46  C1c C    20.7722  -16.5006
            47  C1b C     8.6661  -26.2984
            48  C1b C    21.9770  -17.1958
            49  O1a O    19.5580  -17.1958
            50  C1b C     8.6661  -27.6981
            51  C1b C    21.9679  -18.6140
            52  C1b C     7.4610  -28.3932
            53  C1b C    23.2007  -19.3371
            54  C1b C     7.4610  -29.7929
            55  C1b C    23.2007  -20.7554
            56  C1a C     6.2468  -30.4975
            57  C1b C    24.4243  -21.4597
            58  C1b C    24.4149  -22.8594
            59  C1b C    25.6294  -23.5640
            60  C1b C    25.6200  -24.9637
            61  C1b C    26.8342  -25.6589
            62  C1b C    26.8251  -27.0586
            63  C1a C    28.0302  -27.7723
            64  C7a C    15.4000  -21.1858
            65  C1b C    14.7000  -22.3982
            66  C1b C    15.4000  -23.6106
            67  C1b C    14.7000  -24.8231
            68  C1b C    15.4000  -26.0355
            69  C1b C    14.7000  -27.2479
            70  C1b C    15.4000  -28.4604
            71  C1b C    14.7000  -29.6728
            72  C1b C    15.4000  -30.8853
            73  C1b C    14.7000  -32.0977
            74  C1b C    15.4000  -33.3101
            75  C1a C    14.7000  -34.5226
            76  O7a O    16.8000  -21.1886
BOND        77
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   13  19 1
            19   13  20 2
            20   21  14 1 #Up
            21   15  22 1
            22   21  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   25  30 1
            30   27  31 1
            31   27  32 1 #Up
            32   29  33 1 #Down
            33   30  34 1
            34   31  35 1 #Down
            35   33  36 1
            36   34  37 1
            37   35  38 1
            38   36  39 1
            39   36  40 1
            40   36  41 2
            41   37  42 1
            42   38  43 1
            43   38  44 2
            44   42  45 1
            45   43  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 1 #Up
            49   47  50 1
            50   48  51 1
            51   50  52 1
            52   51  53 1
            53   52  54 1
            54   53  55 1
            55   54  56 1
            56   55  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63    7   9 1
            64   29  31 1
            65   26  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   69  70 1
            72   70  71 1
            73   71  72 1
            74   72  73 1
            75   73  74 1
            76   74  75 1
            77   64  76 2


entry: C13908
name: --- - Diphosphoryl hexaacyl lipid A
formula: C94H178N2O25P2
comment: Salmonella typhimurium SL 1344
kcf:
ATOM        123
            1   C1y C    17.1003  -17.6447
            2   C1y C    18.3145  -16.9423
            3   C1y C    15.8863  -16.9423
            4   O7a O    17.1003  -19.0394
            5   C1y C    18.3145  -15.5476
            6   N1b N    19.5186  -17.6447
            7   C1y C    15.8863  -15.5476
            8   O2b O    14.6720  -17.6447
            9   C7a C    15.8962  -19.7418
            10  O2x O    17.1003  -14.8452
            11  O2a O    19.5186  -14.8452
            12  C5a C    19.5186  -19.0394
            13  C1b C    14.6720  -14.8452
            14  P1b P    13.2674  -17.6345
            15  C1b C    15.8962  -21.1365
            16  O7a O    14.6720  -19.0496
            17  C1b C    20.7227  -14.1427
            18  C1b C    20.7227  -19.7418
            19  O5a O    18.3145  -19.7418
            20  O1a O    14.6621  -13.4406
            21  O1c O    13.2572  -16.2398
            22  O1c O    11.8727  -17.6345
            23  O3b O    13.2572  -19.0394
            24  C1c C    14.6822  -21.8489
            25  C1y C    21.9469  -14.8452
            26  C1c C    20.7326  -21.1464
            27  O7a O    13.4682  -21.1464
            28  C1b C    14.6822  -23.2435
            29  C1y C    21.9469  -16.2500
            30  O2x O    23.1507  -14.1427
            31  O7a O    21.9469  -21.8489
            32  C1b C    19.5186  -21.8390
            33  C7a C    12.2539  -21.8489
            34  C1b C    13.4682  -23.9361
            35  C1y C    23.1507  -16.9423
            36  O1a O    20.7227  -16.9423
            37  C1y C    24.3650  -14.8452
            38  C7a C    21.9101  -23.2435
            39  C1b C    19.5186  -23.2435
            40  C1b C    12.2539  -23.2435
            41  O7a O    11.0399  -21.1464
            42  C1b C    13.4682  -25.3407
            43  C1y C    24.3650  -16.2500
            44  O7a O    23.1507  -18.3472
            45  O2b O    25.5691  -14.1427
            46  C1b C    20.7428  -23.9460
            47  O7a O    23.1708  -23.9361
            48  C1b C    18.3145  -23.9361
            49  C1b C    11.0399  -23.9460
            50  C1b C    12.2539  -26.0431
            51  N1b N    25.5691  -16.9423
            52  C7a C    24.3749  -19.0394
            53  P1b P    25.5790  -12.7480
            54  C1b C    20.7428  -25.3407
            55  C1b C    18.3145  -25.3407
            56  C1b C    11.0399  -25.3407
            57  C1b C    12.2539  -27.4480
            58  C5a C    26.7933  -16.2500
            59  C1b C    24.3749  -20.4443
            60  O7a O    25.5790  -18.3370
            61  O1c O    24.1744  -12.7381
            62  O1c O    25.5691  -11.3434
            63  O3b O    26.9737  -12.7480
            64  C1b C    19.5387  -26.0533
            65  C1b C    17.1003  -26.0431
            66  C1b C     9.8358  -26.0431
            67  C1b C    11.0498  -28.1402
            68  C1b C    28.0072  -16.9423
            69  O5a O    26.7933  -14.8452
            70  C1c C    25.5790  -21.1365
            71  C1b C    19.5486  -27.4480
            72  C1b C    17.1003  -27.4378
            73  C1b C     9.8457  -27.4480
            74  C1b C    11.0399  -29.5349
            75  C1c C    28.0072  -18.3370
            76  C1b C    25.5790  -22.5414
            77  O1a O    26.8031  -20.4443
            78  C1b C    18.3346  -28.1501
            79  C1b C    15.8962  -28.1402
            80  C1b C     8.6317  -28.1402
            81  C1b C     9.8358  -30.2374
            82  C1b C    29.2113  -19.0394
            83  O1a O    26.7933  -19.0394
            84  C1b C    26.8031  -23.2337
            85  C1b C    18.3346  -29.5451
            86  C1b C    15.8962  -29.5451
            87  C1b C     8.6317  -29.5451
            88  C1b C     9.8358  -31.6419
            89  C1b C    29.2113  -20.4644
            90  C1b C    26.8031  -24.6382
            91  C1b C    17.1305  -30.2473
            92  C1b C    14.6822  -30.2473
            93  C1b C     7.4175  -30.2473
            94  C1b C     8.6216  -32.3345
            95  C1b C    30.4355  -21.1767
            96  C1b C    28.0072  -25.3407
            97  C1b C    17.1305  -31.6521
            98  C1b C    14.6921  -31.6419
            99  C1b C     7.4175  -31.6419
            100 C1a C     8.6216  -33.7292
            101 C1b C    30.4253  -22.5915
            102 C1b C    28.0174  -26.7354
            103 C1b C    15.9163  -32.3444
            104 C1a C    13.4781  -32.3444
            105 C1b C     6.2137  -32.3444
            106 C1b C    31.6597  -23.3038
            107 C1b C    29.2314  -27.4279
            108 C1b C    15.9163  -33.7493
            109 C1b C     6.2137  -33.7391
            110 C1b C    31.6495  -24.7087
            111 C1b C    29.2215  -28.8325
            112 C1a C    14.7122  -34.4517
            113 C1b C     4.9994  -34.4517
            114 C1b C    32.8638  -25.4111
            115 C1b C    30.4253  -29.5250
            116 C1a C     4.9994  -35.8464
            117 C1b C    32.8536  -26.8058
            118 C1b C    30.4253  -30.9296
            119 C1b C    34.0679  -27.5181
            120 C1b C    31.6396  -31.6321
            121 C1b C    34.0577  -28.9128
            122 C1a C    31.6396  -33.0267
            123 C1a C    35.2720  -29.6152
BOND        124
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 2
            23   15  24 1
            24   25  17 1 #Up
            25   18  26 1
            26   24  27 1
            27   24  28 1
            28   25  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 1
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   29  36 1 #Down
            36   30  37 1
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   33  41 2
            41   34  42 1
            42   35  43 1
            43   35  44 1 #Up
            44   37  45 1 #Down
            45   38  46 1
            46   38  47 2
            47   39  48 1
            48   40  49 1
            49   42  50 1
            50   43  51 1 #Down
            51   44  52 1
            52   45  53 1
            53   46  54 1
            54   48  55 1
            55   49  56 1
            56   50  57 1
            57   51  58 1
            58   52  59 1
            59   52  60 2
            60   53  61 1
            61   53  62 1
            62   53  63 2
            63   54  64 1
            64   55  65 1
            65   56  66 1
            66   57  67 1
            67   58  68 1
            68   58  69 2
            69   59  70 1
            70   64  71 1
            71   65  72 1
            72   66  73 1
            73   67  74 1
            74   68  75 1
            75   70  76 1
            76   70  77 1
            77   71  78 1
            78   72  79 1
            79   73  80 1
            80   74  81 1
            81   75  82 1
            82   75  83 1
            83   76  84 1
            84   78  85 1
            85   79  86 1
            86   80  87 1
            87   81  88 1
            88   82  89 1
            89   84  90 1
            90   85  91 1
            91   86  92 1
            92   87  93 1
            93   88  94 1
            94   89  95 1
            95   90  96 1
            96   91  97 1
            97   92  98 1
            98   93  99 1
            99   94 100 1
            100  95 101 1
            101  96 102 1
            102  97 103 1
            103  98 104 1
            104  99 105 1
            105 101 106 1
            106 102 107 1
            107 103 108 1
            108 105 109 1
            109 106 110 1
            110 107 111 1
            111 108 112 1
            112 109 113 1
            113 110 114 1
            114 111 115 1
            115 113 116 1
            116 114 117 1
            117 115 118 1
            118 117 119 1
            119 118 120 1
            120 119 121 1
            121 120 122 1
            122 121 123 1
            123   7  10 1
            124  37  43 1


entry: C13909
name: --- - Diphosphoryl heptaacyl lipid A
formula: C110H208N2O26P2
comment: Salmonella typhimurium SL 1344
kcf:
ATOM        140
            1   C1y C    17.1562  -15.2262
            2   C1y C    18.3710  -14.5234
            3   C1y C    15.9415  -14.5234
            4   O7a O    17.1562  -16.6217
            5   C1y C    18.3710  -13.1280
            6   N1b N    19.5758  -15.2262
            7   C1y C    15.9415  -13.1280
            8   O2b O    14.7266  -15.2262
            9   C7a C    15.9514  -17.3244
            10  O2x O    17.1562  -12.4252
            11  O2a O    19.5758  -12.4252
            12  C5a C    19.5758  -16.6217
            13  C1b C    14.7266  -12.4252
            14  P1b P    13.3212  -15.2160
            15  C1b C    15.9514  -18.7199
            16  O7a O    14.7266  -16.6319
            17  C1b C    20.7805  -11.7223
            18  C1b C    20.7805  -17.3244
            19  O5a O    18.3710  -17.3244
            20  O1a O    14.7633  -11.0198
            21  O1c O    13.3110  -13.8205
            22  O1c O    11.9258  -15.2160
            23  O3b O    13.3110  -16.6217
            24  C1c C    14.7368  -19.4327
            25  C1y C    22.0054  -12.4252
            26  C1c C    20.7438  -18.7298
            27  O7a O    13.5221  -18.7298
            28  C1b C    14.7368  -20.8280
            29  C1y C    22.0054  -13.8308
            30  O2x O    23.2098  -11.7223
            31  O7a O    22.0054  -19.4327
            32  C1b C    19.5758  -19.4228
            33  C7a C    12.3072  -19.4327
            34  C1b C    13.5221  -21.5210
            35  C1y C    23.2098  -14.5234
            36  O1a O    20.7805  -14.5234
            37  C1y C    24.4248  -12.4252
            38  C7a C    22.0152  -20.8280
            39  C1b C    19.5758  -20.8280
            40  C1b C    12.3072  -20.8280
            41  O7a O    11.0925  -18.7298
            42  C1b C    13.5221  -22.9263
            43  C1y C    24.4248  -13.8308
            44  O7a O    23.2098  -15.9291
            45  O2b O    25.6295  -11.7223
            46  C1b C    20.8006  -21.5309
            47  O7a O    23.2300  -21.5210
            48  C1b C    18.3710  -21.5210
            49  C1b C    11.0925  -21.5309
            50  C1b C    12.3072  -23.6291
            51  N1b N    25.6295  -14.5234
            52  P1b P    25.6394  -10.3269
            53  C1b C    20.8006  -22.9263
            54  C1b C    18.3710  -22.9263
            55  C1b C    11.0925  -22.9263
            56  C1b C    12.3072  -25.0348
            57  O1c O    24.2341  -10.3170
            58  O1c O    25.6295   -8.9215
            59  O3b O    27.0349  -10.3269
            60  C1b C    19.5959  -23.6393
            61  C1b C    17.1562  -23.6291
            62  C1b C     9.8878  -23.6291
            63  C1b C    11.1024  -25.7273
            64  C1b C    19.6058  -25.0348
            65  C1b C    17.1562  -25.0246
            66  C1b C     9.8977  -25.0348
            67  C1b C    11.0925  -27.1228
            68  C1b C    18.3912  -25.7373
            69  C1b C    15.9514  -25.7273
            70  C1b C     8.6830  -25.7273
            71  C1b C     9.8878  -27.8257
            72  C1b C    18.3912  -27.1330
            73  C1b C    15.9514  -27.1330
            74  C1b C     8.6830  -27.1330
            75  C1b C     9.8878  -29.2309
            76  C1b C    17.1864  -27.8356
            77  C1b C    14.7368  -27.8356
            78  C1b C     7.4682  -27.8356
            79  C1b C     8.6729  -29.9239
            80  C1b C    17.1864  -29.2411
            81  C1b C    14.7467  -29.2309
            82  C1b C     7.4682  -29.2309
            83  C1a C     8.6729  -31.3194
            84  C1b C    15.9716  -29.9338
            85  C1a C    13.5320  -29.9338
            86  C1b C     6.2637  -29.9338
            87  C1b C    15.9716  -31.3395
            88  C1b C     6.2637  -31.3293
            89  C1a C    14.7668  -32.0422
            90  C1b C     5.0488  -32.0422
            91  C1a C     5.0488  -33.4377
            92  C7a C    24.1970  -16.9124
            93  C1b C    23.8348  -18.2656
            94  C1c C    24.8256  -19.2558
            95  C1b C    24.4634  -20.6090
            96  C1b C    25.4541  -21.5992
            97  C1b C    25.0919  -22.9524
            98  C1b C    26.0827  -23.9426
            99  C1b C    25.7204  -25.2958
            100 C1b C    26.7112  -26.2860
            101 C1b C    26.3490  -27.6392
            102 C1b C    27.3397  -28.6294
            103 C1b C    26.9775  -29.9825
            104 C1b C    27.9683  -30.9728
            105 C1a C    27.6061  -32.3259
            106 O7a O    25.5425  -16.5503
            107 O1a O    26.1971  -18.8882
            108 C5a C    26.8328  -15.2126
            109 C1b C    26.8337  -16.6126
            110 C1c C    28.0465  -17.3119
            111 C1b C    28.0473  -18.7119
            112 C1b C    29.2602  -19.4112
            113 C1b C    29.2610  -20.8112
            114 C1b C    30.4738  -21.5105
            115 C1b C    30.4746  -22.9105
            116 C1b C    31.6875  -23.6098
            117 C1b C    31.6883  -25.0098
            118 C1b C    32.9011  -25.7091
            119 C1b C    32.9019  -27.1091
            120 C1b C    34.1148  -27.8084
            121 C1a C    34.1156  -29.2084
            122 O5a O    28.0439  -14.5102
            123 O7a O    29.2580  -16.6115
            124 C7a C    30.4730  -17.3124
            125 C1b C    30.4740  -18.7124
            126 C1b C    31.6870  -19.4115
            127 C1b C    31.6880  -20.8115
            128 C1b C    32.9010  -21.5106
            129 C1b C    32.9020  -22.9106
            130 C1b C    34.1150  -23.6097
            131 C1b C    34.1160  -25.0097
            132 C1b C    35.3290  -25.7088
            133 C1b C    35.3300  -27.1088
            134 C1b C    36.5430  -27.8079
            135 C1b C    36.5440  -29.2079
            136 C1b C    37.7570  -29.9070
            137 C1b C    37.7580  -31.3070
            138 C1b C    38.9710  -32.0061
            139 C1a C    38.9720  -33.4061
            140 O7a O    31.6849  -16.6118
BOND        141
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 2
            23   15  24 1
            24   25  17 1 #Up
            25   18  26 1
            26   24  27 1
            27   24  28 1
            28   25  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 1
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   29  36 1 #Down
            36   30  37 1
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   33  41 2
            41   34  42 1
            42   35  43 1
            43   35  44 1 #Up
            44   37  45 1 #Down
            45   38  46 1
            46   38  47 2
            47   39  48 1
            48   40  49 1
            49   42  50 1
            50   43  51 1 #Down
            51   45  52 1
            52   46  53 1
            53   48  54 1
            54   49  55 1
            55   50  56 1
            56   52  57 1
            57   52  58 1
            58   52  59 2
            59   53  60 1
            60   54  61 1
            61   55  62 1
            62   56  63 1
            63   60  64 1
            64   61  65 1
            65   62  66 1
            66   63  67 1
            67   64  68 1
            68   65  69 1
            69   66  70 1
            70   67  71 1
            71   68  72 1
            72   69  73 1
            73   70  74 1
            74   71  75 1
            75   72  76 1
            76   73  77 1
            77   74  78 1
            78   75  79 1
            79   76  80 1
            80   77  81 1
            81   78  82 1
            82   79  83 1
            83   80  84 1
            84   81  85 1
            85   82  86 1
            86   84  87 1
            87   86  88 1
            88   87  89 1
            89   88  90 1
            90   90  91 1
            91    7  10 1
            92   37  43 1
            93   44  92 1
            94   92  93 1
            95   93  94 1
            96   94  95 1
            97   95  96 1
            98   96  97 1
            99   97  98 1
            100  98  99 1
            101  99 100 1
            102 100 101 1
            103 101 102 1
            104 102 103 1
            105 103 104 1
            106 104 105 1
            107  92 106 2
            108  94 107 1
            109  51 108 1
            110 108 109 1
            111 109 110 1
            112 110 111 1
            113 111 112 1
            114 112 113 1
            115 113 114 1
            116 114 115 1
            117 115 116 1
            118 116 117 1
            119 117 118 1
            120 118 119 1
            121 119 120 1
            122 120 121 1
            123 108 122 2
            124 110 123 1
            125 123 124 1
            126 124 125 1
            127 125 126 1
            128 126 127 1
            129 127 128 1
            130 128 129 1
            131 129 130 1
            132 130 131 1
            133 131 132 1
            134 132 133 1
            135 133 134 1
            136 134 135 1
            137 135 136 1
            138 136 137 1
            139 137 138 1
            140 138 139 1
            141 124 140 2


entry: C13910
name: --- - Undecylenic acid
formula: C11H20O2
kcf:
ATOM        13
            1   C2a C    27.2851  -17.2250
            2   C2b C    26.0724  -17.9247
            3   C1b C    24.8596  -17.2250
            4   C1b C    23.6468  -17.9247
            5   C6a C    22.4341  -17.2250
            6   O6a O    21.2213  -17.9247
            7   O6a O    22.4341  -15.8256
            8   C1b C    24.8596  -17.2250
            9   C1b C    23.6468  -17.9247
            10  C1b C    24.8596  -17.2250
            11  C1b C    23.6468  -17.9247
            12  C1b C    24.8596  -17.2250
            13  C1b C    23.6468  -17.9247
BOND        12
            1     1   2 2
            2     5   6 1
            3     5   7 2
            4     2   3 1
            5     3   4 1
            6     4   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13   5 1


entry: C13914
name: --- - N,N-Dimethylsphing-4-enine
formula: C20H41NO2
kcf:
ATOM        23
            1   C2b C     8.6789  -10.4482
            2   C2b C     9.8893  -11.1424
            3   C1c C     7.4622  -11.1424
            4   C1b C    11.1121  -10.4482
            5   C1c C     6.2457  -10.4482
            6   O1a O     7.4622  -12.5496
            7   C1b C    12.3225  -11.1424
            8   C1b C     5.0291  -11.1424
            9   N1c N     6.2457   -9.0473
            10  C1b C    13.5392  -10.4482
            11  O1a O     3.8126  -10.4482
            12  C1b C    14.7496  -11.1424
            13  C1b C    15.9663  -10.4482
            14  C1b C    17.1828  -11.1424
            15  C1b C    18.3995  -10.4482
            16  C1b C    19.6099  -11.1424
            17  C1b C    20.8264  -10.4482
            18  C1b C    22.0492  -11.1424
            19  C1b C    23.2598  -10.4482
            20  C1b C    24.4763  -11.1424
            21  C1a C    25.6867  -10.4482
            22  C1a C     7.4612   -8.3455
            23  C1a C     5.0416   -8.3521
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    9  22 1
            22    9  23 1


entry: C13915
name: --- - Hexadecasphinganine
formula: C16H35NO2
kcf:
ATOM        19
            1   C1b C    11.1038  -12.4529
            2   C1b C    12.3141  -13.1470
            3   C1c C     9.8873  -13.1470
            4   C1b C    13.5366  -12.4529
            5   C1c C     8.6710  -12.4529
            6   O1a O     9.8873  -14.5540
            7   C1b C    14.7469  -13.1470
            8   C1b C     7.4545  -13.1470
            9   N1a N     8.6710  -11.0522
            10  C1b C    15.9634  -12.4529
            11  O1a O     6.2382  -12.4529
            12  C1b C    17.1736  -13.1470
            13  C1b C    18.3901  -12.4529
            14  C1b C    19.6064  -13.1470
            15  C1b C    20.8229  -12.4529
            16  C1b C    22.0331  -13.1470
            17  C1b C    23.2495  -12.4529
            18  C1b C    24.4720  -13.1470
            19  C1a C    25.6824  -12.4529
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1


entry: C13916
name: --- - N-(Tetradecanoyl)-sphing-4-enine
formula: C32H63NO3
kcf:
ATOM        36
            1   C1c C     8.6913  -13.5137
            2   C1c C     9.9194  -14.1953
            3   N1b N     8.6790  -12.1135
            4   C1b C     7.4875  -14.2261
            5   C2b C    11.1293  -13.4892
            6   O1a O     9.9317  -15.6017
            7   C5a C     9.8765  -11.4011
            8   O1a O     6.2715  -13.5383
            9   C2b C    12.3453  -14.1707
            10  O5a O     9.9109  -10.0070
            11  C1b C    11.0924  -12.0890
            12  C1b C    13.5551  -13.4646
            13  C1b C    14.7772  -14.1463
            14  C1b C    15.9870  -13.4400
            15  C1b C    17.2031  -14.1218
            16  C1b C    18.4190  -13.4154
            17  C1b C    19.6350  -14.0972
            18  C1b C    20.8448  -13.3848
            19  C1b C    22.0669  -14.0726
            20  C1b C    23.2767  -13.3602
            21  C1b C    24.4989  -14.0480
            22  C1b C    25.7026  -13.3356
            23  C1b C    26.9308  -14.0234
            24  C1a C    28.1345  -13.3111
            25  C1b C    12.3191  -11.3867
            26  C1b C    13.5315  -12.0867
            27  C1b C    14.7440  -11.3867
            28  C1b C    15.9564  -12.0867
            29  C1b C    17.1688  -11.3867
            30  C1b C    18.3813  -12.0867
            31  C1b C    19.5937  -11.3867
            32  C1b C    20.8062  -12.0867
            33  C1b C    22.0186  -11.3867
            34  C1b C    23.2310  -12.0867
            35  C1b C    24.4435  -11.3867
            36  C1a C    25.6559  -12.0867
BOND        35
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   11  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1


entry: C13918
name: --- - N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine
formula: C66H125NO5
kcf:
ATOM        72
            1   C1c C     7.9858  -16.5340
            2   C1c C     9.2001  -17.1879
            3   N1b N     7.9858  -15.0861
            4   C1b C     6.7714  -17.2347
            5   C2b C    10.4145  -16.4874
            6   O1a O     9.2469  -18.5891
            7   C5a C     9.1535  -14.3855
            8   O1a O     5.5570  -16.5340
            9   C2b C    11.6289  -17.1879
            10  O5a O     9.1535  -12.9843
            11  C1b C    10.4145  -15.0861
            12  C1b C    12.8432  -16.4874
            13  C1b C    14.1044  -17.1413
            14  C1b C    15.3186  -16.4407
            15  C1b C    16.5331  -17.1413
            16  C1b C    17.7474  -16.3940
            17  C1b C    18.9618  -17.0945
            18  C1b C    20.1763  -16.3940
            19  C1b C    21.3906  -17.0945
            20  C1b C    22.6048  -16.3472
            21  C1b C    23.8660  -17.0478
            22  C1b C    25.0805  -16.3472
            23  C1b C    26.2948  -17.0478
            24  C1a C    27.5092  -16.3006
            25  C1b C    11.6289  -14.3855
            26  C1b C    12.8432  -15.0861
            27  C1b C    14.0577  -14.3855
            28  C1b C    15.2721  -15.0861
            29  C1b C    16.4863  -14.3855
            30  C1b C    17.7007  -15.0861
            31  C1b C    18.9152  -14.3855
            32  C1b C    20.1295  -15.0861
            33  C1b C    21.3439  -14.3855
            34  C1b C    22.6048  -15.0861
            35  C1b C    23.8194  -14.3855
            36  C1b C    25.0337  -15.0861
            37  C1b C    26.2480  -14.3855
            38  C1b C    27.4626  -15.0861
            39  C1b C    28.6768  -14.3855
            40  C1b C    29.8911  -15.0861
            41  C1b C    31.1056  -14.3855
            42  C1b C    32.3668  -15.0861
            43  C1b C    33.5811  -14.3855
            44  C1b C    33.5811  -12.9843
            45  C1b C    32.3668  -12.2838
            46  C1b C    31.1522  -12.9843
            47  C1b C    29.9379  -12.2838
            48  C1b C    28.6768  -12.9843
            49  C1b C    27.4626  -12.2838
            50  C1b C    26.2480  -12.9843
            51  C1b C    25.0337  -12.2838
            52  C1b C    23.8194  -12.9843
            53  O7a O    22.6048  -12.2838
            54  C7a C    21.3906  -12.9843
            55  C1b C    20.1763  -12.2838
            56  C1b C    18.9618  -12.9843
            57  C1b C    17.7474  -12.2838
            58  C1b C    16.4863  -12.9843
            59  C1b C    15.2721  -12.2838
            60  C1b C    14.0577  -12.9843
            61  C1b C    12.8432  -12.2838
            62  C2b C    11.6289  -12.9843
            63  C2b C    10.4145  -12.2838
            64  C1b C    10.4145  -10.8825
            65  C2b C    11.6289  -10.1818
            66  O7a O    21.3746  -13.9184
            67  C2b C    11.6290   -8.7706
            68  C1b C    10.4074   -8.0651
            69  C1b C     9.1904   -8.7675
            70  C1b C     7.9816   -8.0695
            71  C1b C     6.7660   -8.7711
            72  C1a C     5.5543   -8.0713
BOND        71
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   11  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 2
            63   63  64 1
            64   64  65 1
            65   54  66 2
            66   65  67 2
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   70  71 1
            71   71  72 1


entry: C13920
name: --- - Ml4Cer - GlcNAc-beta1->2Man-alpha1->3Man-beta1->4Glc-beta1->1'Cer
formula: C45H79N2O23R
kcf:
ATOM        71
            1   C1y C    32.2933  -13.5800
            2   O2x O    31.0800  -12.8800
            3   O2a O    33.7400  -12.9267
            4   C1y C    32.2933  -15.0267
            5   C1y C    29.8667  -13.5800
            6   C1b C    35.0467  -13.8600
            7   C1y C    31.0800  -15.7267
            8   O1a O    33.5533  -15.7267
            9   C1y C    29.8667  -15.0267
            10  C1b C    28.6067  -12.8800
            11  C1c C    36.2133  -13.1600
            12  O1a O    31.0800  -17.1733
            13  O2a O    28.6067  -15.7267
            14  O1a O    27.5333  -13.8133
            15  C1c C    37.4267  -13.8600
            16  N1b N    36.2133  -11.8067
            17  C2b C    38.5933  -13.1600
            18  O1a O    37.4267  -15.2133
            19  C5a C    37.3800  -11.1067
            20  C2b C    39.7600  -13.8600
            21  O5a O    37.3800   -9.7533
            22  R   R    38.5933  -11.8067
            23  C1b C    40.9733  -13.1600
            24  C1b C    42.1400  -13.8600
            25  C1b C    43.3533  -13.1600
            26  C1b C    44.5200  -13.8600
            27  C1b C    45.7333  -13.1600
            28  C1b C    46.9000  -13.8600
            29  C1b C    48.1133  -13.1600
            30  C1b C    49.2800  -13.8600
            31  C1b C    50.4467  -13.1600
            32  C1b C    51.6600  -13.8600
            33  C1b C    52.8267  -13.1600
            34  C1b C    54.0400  -13.8600
            35  C1a C    55.2067  -13.1600
            36  C1y C    24.9667  -16.4267
            37  C1y C    24.9667  -17.8267
            38  O2x O    26.1800  -15.7267
            39  C1b C    23.7533  -15.7267
            40  C1y C    26.1800  -18.5267
            41  O1a O    23.7533  -18.5267
            42  C1y C    27.3933  -16.4267
            43  O1a O    22.6800  -16.6133
            44  C1y C    27.3933  -17.8267
            45  O2a O    26.1800  -19.9267
            46  O1a O    28.6067  -18.5267
            47  C1y C    22.5400  -20.6267
            48  C1y C    22.5400  -22.0267
            49  O2x O    23.7533  -19.9267
            50  C1b C    21.3267  -19.9267
            51  C1y C    23.7533  -22.7267
            52  O1a O    21.3267  -22.7267
            53  C1y C    24.9667  -20.6267
            54  O1a O    20.2533  -20.8133
            55  C1y C    24.9667  -22.0267
            56  O1a O    23.7533  -24.1267
            57  O2a O    26.0400  -23.9867
            58  C1y C    25.4333  -27.3000
            59  C1y C    24.2667  -28.0000
            60  C1y C    25.4333  -25.9467
            61  N1b N    26.4600  -28.3267
            62  C1y C    23.1000  -27.3000
            63  O1a O    24.2667  -29.3067
            64  O2x O    24.2667  -25.2467
            65  C5a C    27.8133  -29.0733
            66  C1y C    23.1000  -25.9467
            67  O1a O    21.9333  -28.0000
            68  C1a C    29.1200  -28.3733
            69  O5a O    27.8133  -30.7067
            70  C1b C    21.9333  -25.2467
            71  O1a O    20.9067  -26.1333
BOND        74
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7   9 1
            36   36  37 1
            37   36  38 1
            38   36  39 1 #Up
            39   37  40 1
            40   37  41 1 #Down
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Up
            45   42  13 1 #Up
            46   44  46 1 #Up
            47   42  44 1
            48   47  48 1
            49   47  49 1
            50   47  50 1 #Up
            51   48  51 1
            52   48  52 1 #Down
            53   49  53 1
            54   50  54 1
            55   51  55 1
            56   51  56 1 #Up
            57   53  45 1 #Down
            58   55  57 1 #Up
            59   53  55 1
            60   58  59 1
            61   58  60 1
            62   58  61 1 #Down
            63   59  62 1
            64   59  63 1 #Up
            65   60  64 1
            66   60  57 1 #Up
            67   61  65 1
            68   62  66 1
            69   62  67 1 #Down
            70   65  68 1
            71   65  69 2
            72   66  70 1 #Up
            73   70  71 1
            74   64  66 1


entry: C13921
name: --- - II2Xylbeta-Ml4Cer - GlcNAc-beta1->2Man-alpha1->3(Xyl-beta1-2)Man-beta1->4Glc-beta1- >1'Cer
formula: C50H87N2O27R
kcf:
ATOM        80
            1   C1y C    18.9467  -20.6733
            2   C1y C    20.1600  -19.9733
            3   C1y C    17.7333  -19.9733
            4   O1a O    18.9467  -22.0733
            5   C1y C    20.1600  -18.5733
            6   O1a O    21.3733  -20.6733
            7   C1x C    17.7333  -18.5733
            8   O1a O    16.5200  -20.6733
            9   O2x O    18.9467  -17.8733
            10  O2a O    20.1600  -16.5667
            11  C1y C    23.1933  -11.4333
            12  O2x O    22.0267  -10.7800
            13  O2a O    24.6400  -10.8267
            14  C1y C    23.1933  -12.8800
            15  C1y C    20.8133  -11.4333
            16  C1b C    25.9000  -11.7133
            17  C1y C    22.0267  -13.5800
            18  O1a O    24.4533  -13.5800
            19  C1y C    20.8133  -12.8800
            20  C1b C    19.5533  -10.7800
            21  C1c C    27.0667  -11.0600
            22  O1a O    22.0267  -14.9800
            23  O2a O    19.5533  -13.5800
            24  O1a O    18.5267  -11.6667
            25  C1c C    28.2333  -11.7133
            26  N1b N    27.0667   -9.7067
            27  C2b C    29.4000  -11.0600
            28  O1a O    28.2333  -13.0667
            29  C5a C    28.1867   -9.0067
            30  C2b C    30.5667  -11.7133
            31  O5a O    28.1867   -7.7000
            32  R   R    29.4000   -9.7067
            33  C1b C    31.7333  -11.0600
            34  C1b C    32.9000  -11.7133
            35  C1b C    34.0667  -11.0600
            36  C1b C    35.2333  -11.7133
            37  C1b C    36.4467  -11.0600
            38  C1b C    37.5667  -11.7133
            39  C1b C    38.7800  -11.0600
            40  C1b C    39.9467  -11.7133
            41  C1b C    41.0667  -11.0600
            42  C1b C    42.2800  -11.7133
            43  C1b C    43.4000  -11.0600
            44  C1b C    44.6133  -11.7133
            45  C1a C    45.7800  -11.0600
            46  C1y C    16.0067  -14.2800
            47  C1y C    16.0067  -15.6333
            48  O2x O    17.1733  -13.5800
            49  C1b C    14.7933  -13.5800
            50  C1y C    17.1733  -16.3333
            51  O1a O    14.7933  -16.3333
            52  C1y C    18.3867  -14.2800
            53  O1a O    13.7200  -14.4200
            54  C1y C    18.3867  -15.6333
            55  O2a O    16.7067  -18.1533
            56  C1y C    12.6933  -19.1800
            57  C1y C    12.6933  -20.5800
            58  O2x O    13.9067  -18.4800
            59  C1b C    11.5267  -18.4800
            60  C1y C    13.9067  -21.2333
            61  O1a O    11.5267  -21.2333
            62  C1y C    15.1200  -19.1800
            63  O1a O    10.4533  -19.3667
            64  C1y C    15.1200  -20.5800
            65  O1a O    13.9067  -22.6333
            66  O2a O    16.1467  -22.4933
            67  C1y C    15.5400  -25.7600
            68  C1y C    14.4200  -26.4600
            69  C1y C    15.5400  -24.4067
            70  N1b N    16.5667  -26.7867
            71  C1y C    13.2533  -25.7600
            72  O1a O    14.4200  -27.7200
            73  O2x O    14.4200  -23.7533
            74  C5a C    17.9200  -27.4867
            75  C1y C    13.2533  -24.4067
            76  O1a O    12.1333  -26.4600
            77  C1a C    19.1800  -26.8333
            78  O5a O    17.9200  -29.1200
            79  C1b C    12.1333  -23.7533
            80  O1a O    11.1067  -24.5933
BOND        84
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7   9 1
            11   11  12 1
            12   11  13 1 #Up
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1 #Down
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   17  22 1 #Up
            22   19  23 1 #Down
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Down
            26   25  27 1
            27   25  28 1 #Up
            28   26  29 1
            29   27  30 2
            30   29  31 2
            31   29  32 1
            32   30  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   17  19 1
            46   46  47 1
            47   46  48 1
            48   46  49 1 #Up
            49   47  50 1
            50   47  51 1 #Down
            51   48  52 1
            52   49  53 1
            53   50  54 1
            54   50  55 1 #Up
            55   52  23 1 #Up
            56   54  10 1 #Up
            57   52  54 1
            58   56  57 1
            59   56  58 1
            60   56  59 1 #Up
            61   57  60 1
            62   57  61 1 #Down
            63   58  62 1
            64   59  63 1
            65   60  64 1
            66   60  65 1 #Up
            67   62  55 1 #Down
            68   64  66 1 #Up
            69   62  64 1
            70   67  68 1
            71   67  69 1
            72   67  70 1 #Down
            73   68  71 1
            74   68  72 1 #Up
            75   69  73 1
            76   69  66 1 #Up
            77   70  74 1
            78   71  75 1
            79   71  76 1 #Down
            80   74  77 1
            81   74  78 2
            82   75  79 1 #Up
            83   79  80 1
            84   73  75 1


entry: C13922
name: --- - Ar4Cer - GalNAc-beta1->4GlcNAc-beta1->3Man-beta1->4Glc-beta1->1'Cer
formula: C47H82N3O23R
kcf:
ATOM        74
            1   C1y C    23.5200  -11.6200
            2   O2x O    22.3067  -10.9200
            3   O2a O    24.9667  -10.9667
            4   C1y C    23.5200  -13.0667
            5   C1y C    21.0933  -11.6200
            6   C1b C    26.2733  -11.9000
            7   C1y C    22.3067  -13.7667
            8   O1a O    24.7800  -13.7667
            9   C1y C    21.0933  -13.0667
            10  C1b C    19.8333  -10.9200
            11  C1c C    27.4400  -11.2000
            12  O1a O    22.3067  -15.2133
            13  O2a O    19.8333  -13.7667
            14  O1a O    18.7600  -11.8533
            15  C1c C    28.6533  -11.9000
            16  N1b N    27.4400   -9.8467
            17  C2b C    29.8200  -11.2000
            18  O1a O    28.6533  -13.2533
            19  C5a C    28.6067   -9.1467
            20  C2b C    30.9867  -11.9000
            21  O5a O    28.6067   -7.7933
            22  R   R    29.8200   -9.8467
            23  C1b C    32.2000  -11.2000
            24  C1b C    33.3667  -11.9000
            25  C1b C    34.5800  -11.2000
            26  C1b C    35.7467  -11.9000
            27  C1b C    36.9600  -11.2000
            28  C1b C    38.1267  -11.9000
            29  C1b C    39.3400  -11.2000
            30  C1b C    40.5067  -11.9000
            31  C1b C    41.6733  -11.2000
            32  C1b C    42.8400  -11.9000
            33  C1b C    44.0067  -11.2000
            34  C1b C    45.2200  -11.9000
            35  C1a C    46.3867  -11.2000
            36  C1y C    16.1933  -14.4667
            37  C1y C    16.1933  -15.8667
            38  O2x O    17.4067  -13.7667
            39  C1b C    15.0267  -13.7667
            40  C1y C    17.4067  -16.5667
            41  O1a O    15.0267  -16.5667
            42  C1y C    18.6200  -14.4667
            43  O1a O    13.9533  -14.6533
            44  C1y C    18.6200  -15.8667
            45  O2a O    17.4067  -17.9667
            46  O1a O    19.8333  -16.5667
            47  C1y C    16.2400  -20.0200
            48  C1y C    15.0733  -20.7200
            49  C1y C    16.2400  -18.6667
            50  N1b N    17.2667  -21.0467
            51  C1y C    13.9067  -20.0200
            52  O1a O    15.0733  -22.0267
            53  O2x O    15.0733  -17.9667
            54  C5a C    18.6200  -21.7933
            55  C1y C    13.9067  -18.6667
            56  O2a O    12.7400  -20.7200
            57  C1a C    19.9267  -21.0933
            58  O5a O    18.6200  -23.4267
            59  C1b C    12.7400  -17.9667
            60  O1a O    11.7133  -18.8533
            61  C1y C    11.5733  -22.7733
            62  C1y C    10.4067  -23.4733
            63  C1y C    11.5733  -21.4200
            64  N1b N    12.6000  -23.8000
            65  C1y C     9.2400  -22.7733
            66  O1a O    10.4067  -24.7800
            67  O2x O    10.4067  -20.7200
            68  C5a C    13.9533  -24.5467
            69  C1y C     9.2400  -21.4200
            70  O1a O     8.0733  -23.4733
            71  C1a C    15.2600  -23.8467
            72  O5a O    13.9533  -26.1800
            73  C1b C     8.0733  -20.7200
            74  O1a O     7.0467  -21.6067
BOND        77
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7   9 1
            36   36  37 1
            37   36  38 1
            38   36  39 1 #Up
            39   37  40 1
            40   37  41 1 #Down
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Up
            45   42  13 1 #Up
            46   44  46 1 #Up
            47   42  44 1
            48   47  48 1
            49   47  49 1
            50   47  50 1 #Down
            51   48  51 1
            52   48  52 1 #Up
            53   49  53 1
            54   49  45 1 #Up
            55   50  54 1
            56   51  55 1
            57   51  56 1 #Down
            58   54  57 1
            59   54  58 2
            60   55  59 1 #Up
            61   59  60 1
            62   53  55 1
            63   61  62 1
            64   61  63 1
            65   61  64 1 #Down
            66   62  65 1
            67   62  66 1 #Up
            68   63  67 1
            69   63  56 1 #Up
            70   64  68 1
            71   65  69 1
            72   65  70 1 #Up
            73   68  71 1
            74   68  72 2
            75   69  73 1 #Up
            76   73  74 1
            77   67  69 1


entry: C13923
name: --- - Ar5Cer - GalNAc-alpha1->4GalNAc-beta1->4GlcNAc-beta1->3Man-beta1->4Glc-beta1- >1'Cer
formula: C55H95N4O28R
kcf:
ATOM        88
            1   C1y C    27.2533  -12.6467
            2   O2x O    26.0400  -11.9467
            3   O2a O    28.7000  -11.9933
            4   C1y C    27.2533  -14.0933
            5   C1y C    24.8267  -12.6467
            6   C1b C    30.0067  -12.9267
            7   C1y C    26.0400  -14.7933
            8   O1a O    28.5133  -14.7933
            9   C1y C    24.8267  -14.0933
            10  C1b C    23.5667  -11.9467
            11  C1c C    31.1733  -12.2267
            12  O1a O    26.0400  -16.2400
            13  O2a O    23.5667  -14.7933
            14  O1a O    22.4933  -12.8800
            15  C1c C    32.3867  -12.9267
            16  N1b N    31.1733  -10.8733
            17  C2b C    33.5533  -12.2267
            18  O1a O    32.3867  -14.2800
            19  C5a C    32.3400  -10.1733
            20  C2b C    34.7200  -12.9267
            21  O5a O    32.3400   -8.8200
            22  R   R    33.5533  -10.8733
            23  C1b C    35.9333  -12.2267
            24  C1b C    37.1000  -12.9267
            25  C1b C    38.3133  -12.2267
            26  C1b C    39.4800  -12.9267
            27  C1b C    40.6933  -12.2267
            28  C1b C    41.8600  -12.9267
            29  C1b C    43.0733  -12.2267
            30  C1b C    44.2400  -12.9267
            31  C1b C    45.4067  -12.2267
            32  C1b C    46.5733  -12.9267
            33  C1b C    47.7400  -12.2267
            34  C1b C    48.9533  -12.9267
            35  C1a C    50.1200  -12.2267
            36  C1y C    19.9267  -15.4933
            37  C1y C    19.9267  -16.8933
            38  O2x O    21.1400  -14.7933
            39  C1b C    18.7600  -14.7933
            40  C1y C    21.1400  -17.5933
            41  O1a O    18.7600  -17.5933
            42  C1y C    22.3533  -15.4933
            43  O1a O    17.6867  -15.6800
            44  C1y C    22.3533  -16.8933
            45  O2a O    21.1400  -18.9933
            46  O1a O    23.5667  -17.5933
            47  C1y C    19.9733  -21.0467
            48  C1y C    18.8067  -21.7467
            49  C1y C    19.9733  -19.6933
            50  N1b N    21.0000  -22.0733
            51  C1y C    17.6400  -21.0467
            52  O1a O    18.8067  -23.0533
            53  O2x O    18.8067  -18.9933
            54  C5a C    22.3533  -22.8200
            55  C1y C    17.6400  -19.6933
            56  O2a O    16.4733  -21.7467
            57  C1a C    23.6600  -22.1200
            58  O5a O    22.3533  -24.4533
            59  C1b C    16.4733  -18.9933
            60  O1a O    15.4467  -19.8800
            61  C1y C    15.3067  -23.8000
            62  C1y C    14.1400  -24.5000
            63  C1y C    15.3067  -22.4467
            64  N1b N    16.3333  -24.8267
            65  C1y C    12.9733  -23.8000
            66  O1a O    14.1400  -25.8067
            67  O2x O    14.1400  -21.7467
            68  C5a C    17.6867  -25.5733
            69  C1y C    12.9733  -22.4467
            70  O2a O    11.8067  -24.5000
            71  C1a C    18.9933  -24.8733
            72  O5a O    17.6867  -27.2067
            73  C1b C    11.8067  -21.7467
            74  O1a O    10.7800  -22.6333
            75  C1y C    10.6400  -26.5533
            76  C1y C     9.4733  -27.2533
            77  C1y C    10.6400  -25.2000
            78  N1b N    11.6667  -27.5800
            79  C1y C     8.3067  -26.5533
            80  O1a O     9.4733  -28.5600
            81  O2x O     9.4733  -24.5000
            82  C5a C    13.0200  -28.3267
            83  C1y C     8.3067  -25.2000
            84  O1a O     7.1400  -27.2533
            85  C1a C    14.3267  -27.6267
            86  O5a O    13.0200  -29.9600
            87  C1b C     7.1400  -24.5000
            88  O1a O     6.1133  -25.3867
BOND        92
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7   9 1
            36   36  37 1
            37   36  38 1
            38   36  39 1 #Up
            39   37  40 1
            40   37  41 1 #Down
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Up
            45   42  13 1 #Up
            46   44  46 1 #Up
            47   42  44 1
            48   47  48 1
            49   47  49 1
            50   47  50 1 #Down
            51   48  51 1
            52   48  52 1 #Up
            53   49  53 1
            54   49  45 1 #Up
            55   50  54 1
            56   51  55 1
            57   51  56 1 #Down
            58   54  57 1
            59   54  58 2
            60   55  59 1 #Up
            61   59  60 1
            62   53  55 1
            63   61  62 1
            64   61  63 1
            65   61  64 1 #Down
            66   62  65 1
            67   62  66 1 #Up
            68   63  67 1
            69   63  56 1 #Up
            70   64  68 1
            71   65  69 1
            72   65  70 1 #Up
            73   68  71 1
            74   68  72 2
            75   69  73 1 #Up
            76   73  74 1
            77   67  69 1
            78   75  76 1
            79   75  77 1
            80   75  78 1 #Down
            81   76  79 1
            82   76  80 1 #Up
            83   77  81 1
            84   77  70 1 #Down
            85   78  82 1
            86   79  83 1
            87   79  84 1 #Up
            88   82  85 1
            89   82  86 2
            90   83  87 1 #Up
            91   87  88 1
            92   81  83 1


entry: C13924
name: --- - Gal-alpha1->3Gal-beta1->4Glc-beta1->1'Cer - iGb3Cer
formula: C37H66NO18R
kcf:
ATOM        57
            1   O2a O    22.9600  -16.2400
            2   C1y C    24.2200  -15.5400
            3   C1y C    24.2200  -14.1400
            4   C1y C    25.3400  -16.2867
            5   O2x O    25.4333  -13.5333
            6   C1b C    23.0067  -13.4400
            7   C1y C    26.6467  -15.5867
            8   O1a O    25.3400  -17.6867
            9   C1y C    26.6467  -14.2333
            10  O1a O    21.7933  -14.1867
            11  O1a O    27.7667  -16.3333
            12  O2a O    27.8600  -13.5800
            13  C1b C    29.0733  -14.2333
            14  C1c C    30.2867  -13.5333
            15  C1c C    31.5467  -14.2333
            16  N1b N    30.2867  -12.1333
            17  C2b C    32.7600  -13.5333
            18  O1a O    31.5467  -15.6333
            19  C5a C    31.5000  -11.4333
            20  C2b C    33.9733  -14.1867
            21  O5a O    31.5000  -10.0333
            22  R   R    32.7133  -12.1333
            23  C1b C    35.1867  -13.4867
            24  C1b C    36.4000  -14.1867
            25  C1b C    37.6133  -13.4867
            26  C1b C    38.8733  -14.1400
            27  C1b C    40.0867  -13.4400
            28  C1b C    41.3000  -14.1400
            29  C1b C    42.5133  -13.3933
            30  C1b C    43.7267  -14.0933
            31  C1b C    44.9867  -13.3933
            32  C1b C    46.2000  -14.0933
            33  C1b C    47.4133  -13.3933
            34  C1b C    48.6267  -14.0467
            35  C1a C    49.8400  -13.3467
            36  C1y C    19.3200  -16.9400
            37  C1y C    19.3200  -18.3400
            38  O2x O    20.5333  -16.2400
            39  C1b C    18.1067  -16.2400
            40  C1y C    20.5333  -19.0400
            41  O1a O    18.1067  -19.0400
            42  C1y C    21.7467  -16.9400
            43  O1a O    17.0333  -17.1267
            44  C1y C    21.7467  -18.3400
            45  O2a O    20.5333  -20.4400
            46  O1a O    22.9600  -19.0400
            47  C1y C    16.8933  -21.1400
            48  C1y C    16.8933  -22.5400
            49  O2x O    18.1067  -20.4400
            50  C1b C    15.6800  -20.4400
            51  C1y C    18.1067  -23.2400
            52  O1a O    15.6800  -23.2400
            53  C1y C    19.3200  -21.1400
            54  O1a O    14.6067  -21.3267
            55  C1y C    19.3200  -22.5400
            56  O1a O    18.1067  -24.6400
            57  O1a O    20.5333  -23.2400
BOND        59
            1     2   1 1 #Down
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    7  11 1 #Down
            11    9  12 1 #Up
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7   9 1
            36   36  37 1
            37   36  38 1
            38   36  39 1 #Up
            39   37  40 1
            40   37  41 1 #Up
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Up
            45   42   1 1 #Up
            46   44  46 1 #Down
            47   42  44 1
            48   47  48 1
            49   47  49 1
            50   47  50 1 #Up
            51   48  51 1
            52   48  52 1 #Up
            53   49  53 1
            54   50  54 1
            55   51  55 1
            56   51  56 1 #Up
            57   53  45 1 #Down
            58   55  57 1 #Down
            59   53  55 1


entry: C13925
name: --- - iGb4Cer - GalNAc-beta1->3Gal-alpha1->3Gal-beta1->4Glc-beta1->1'Cer
formula: C45H79N2O23R
kcf:
ATOM        71
            1   O2a O    19.3200  -16.9400
            2   C1y C    20.5800  -16.2400
            3   C1y C    20.5800  -14.8400
            4   C1y C    21.7000  -16.9867
            5   O2x O    21.7933  -14.2333
            6   C1b C    19.3667  -14.1400
            7   C1y C    23.0067  -16.2867
            8   O1a O    21.7000  -18.3867
            9   C1y C    23.0067  -14.9333
            10  O1a O    18.1533  -14.8867
            11  O1a O    24.1267  -17.0333
            12  O2a O    24.2200  -14.2800
            13  C1b C    25.4333  -14.9333
            14  C1c C    26.6467  -14.2333
            15  C1c C    27.9067  -14.9333
            16  N1b N    26.6467  -12.8333
            17  C2b C    29.1200  -14.2333
            18  O1a O    27.9067  -16.3333
            19  C5a C    27.8600  -12.1333
            20  C2b C    30.3333  -14.8867
            21  O5a O    27.8600  -10.7333
            22  R   R    29.0733  -12.8333
            23  C1b C    31.5467  -14.1867
            24  C1b C    32.7600  -14.8867
            25  C1b C    33.9733  -14.1867
            26  C1b C    35.2333  -14.8400
            27  C1b C    36.4467  -14.1400
            28  C1b C    37.6600  -14.8400
            29  C1b C    38.8733  -14.0933
            30  C1b C    40.0867  -14.7933
            31  C1b C    41.3467  -14.0933
            32  C1b C    42.5600  -14.7933
            33  C1b C    43.7733  -14.0933
            34  C1b C    44.9867  -14.7467
            35  C1a C    46.2000  -14.0467
            36  C1y C    15.6800  -17.6400
            37  C1y C    15.6800  -19.0400
            38  O2x O    16.8933  -16.9400
            39  C1b C    14.4667  -16.9400
            40  C1y C    16.8933  -19.7400
            41  O1a O    14.4667  -19.7400
            42  C1y C    18.1067  -17.6400
            43  O1a O    13.3933  -17.8267
            44  C1y C    18.1067  -19.0400
            45  O2a O    16.8933  -21.1400
            46  O1a O    19.3200  -19.7400
            47  C1y C    13.2533  -21.8400
            48  C1y C    13.2533  -23.2400
            49  O2x O    14.4667  -21.1400
            50  C1b C    12.0400  -21.1400
            51  C1y C    14.4667  -23.9400
            52  O1a O    12.0400  -23.9400
            53  C1y C    15.6800  -21.8400
            54  O1a O    10.9667  -22.0267
            55  C1y C    15.6800  -23.2400
            56  O2a O    14.4667  -25.3400
            57  O1a O    16.8933  -23.9400
            58  C1y C    13.3000  -27.3933
            59  C1y C    12.1333  -28.0933
            60  C1y C    13.3000  -26.0400
            61  N1b N    14.3267  -28.4200
            62  C1y C    10.9667  -27.3933
            63  O1a O    12.1333  -29.4000
            64  O2x O    12.1333  -25.3400
            65  C5a C    15.6800  -29.1667
            66  C1y C    10.9667  -26.0400
            67  O1a O     9.8000  -28.0933
            68  C1a C    16.9867  -28.4667
            69  O5a O    15.6800  -30.8000
            70  C1b C     9.8000  -25.3400
            71  O1a O     8.7733  -26.2267
BOND        74
            1     2   1 1 #Down
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    7  11 1 #Down
            11    9  12 1 #Up
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7   9 1
            36   36  37 1
            37   36  38 1
            38   36  39 1 #Up
            39   37  40 1
            40   37  41 1 #Up
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Up
            45   42   1 1 #Up
            46   44  46 1 #Down
            47   42  44 1
            48   47  48 1
            49   47  49 1
            50   47  50 1 #Up
            51   48  51 1
            52   48  52 1 #Up
            53   49  53 1
            54   50  54 1
            55   51  55 1
            56   51  56 1 #Up
            57   53  45 1 #Down
            58   55  57 1 #Down
            59   53  55 1
            60   58  59 1
            61   58  60 1
            62   58  61 1 #Down
            63   59  62 1
            64   59  63 1 #Up
            65   60  64 1
            66   60  56 1 #Up
            67   61  65 1
            68   62  66 1
            69   62  67 1 #Up
            70   65  68 1
            71   65  69 2
            72   66  70 1 #Up
            73   70  71 1
            74   64  66 1


entry: C13926
name: --- - iGb5Cer - GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->3Gal-beta1->4Glc-beta1- >1'Cer
formula: C53H92N3O28R
kcf:
ATOM        85
            1   O2a O    20.3933  -14.1867
            2   C1y C    21.6533  -13.4867
            3   C1y C    21.6533  -12.0867
            4   C1y C    22.7733  -14.2333
            5   O2x O    22.8667  -11.4800
            6   C1b C    20.4400  -11.3867
            7   C1y C    24.0800  -13.5333
            8   O1a O    22.7733  -15.6333
            9   C1y C    24.0800  -12.1800
            10  O1a O    19.2267  -12.1333
            11  O1a O    25.2000  -14.2800
            12  O2a O    25.2933  -11.5267
            13  C1b C    26.5067  -12.1800
            14  C1c C    27.7200  -11.4800
            15  C1c C    28.9800  -12.1800
            16  N1b N    27.7200  -10.0800
            17  C2b C    30.1933  -11.4800
            18  O1a O    28.9800  -13.5800
            19  C5a C    28.9333   -9.3800
            20  C2b C    31.4067  -12.1333
            21  O5a O    28.9333   -7.9800
            22  R   R    30.1467  -10.0800
            23  C1b C    32.6200  -11.4333
            24  C1b C    33.8333  -12.1333
            25  C1b C    35.0467  -11.4333
            26  C1b C    36.3067  -12.0867
            27  C1b C    37.5200  -11.3867
            28  C1b C    38.7333  -12.0867
            29  C1b C    39.9467  -11.3400
            30  C1b C    41.1600  -12.0400
            31  C1b C    42.4200  -11.3400
            32  C1b C    43.6333  -12.0400
            33  C1b C    44.8467  -11.3400
            34  C1b C    46.0600  -11.9933
            35  C1a C    47.2733  -11.2933
            36  C1y C    16.7533  -14.8867
            37  C1y C    16.7533  -16.2867
            38  O2x O    17.9667  -14.1867
            39  C1b C    15.5400  -14.1867
            40  C1y C    17.9667  -16.9867
            41  O1a O    15.5400  -16.9867
            42  C1y C    19.1800  -14.8867
            43  O1a O    14.4667  -15.0733
            44  C1y C    19.1800  -16.2867
            45  O2a O    17.9667  -18.3867
            46  O1a O    20.3933  -16.9867
            47  C1y C    14.3267  -19.0867
            48  C1y C    14.3267  -20.4867
            49  O2x O    15.5400  -18.3867
            50  C1b C    13.1133  -18.3867
            51  C1y C    15.5400  -21.1867
            52  O1a O    13.1133  -21.1867
            53  C1y C    16.7533  -19.0867
            54  O1a O    12.0400  -19.2733
            55  C1y C    16.7533  -20.4867
            56  O2a O    15.5400  -22.5867
            57  O1a O    17.9667  -21.1867
            58  C1y C    14.3733  -24.6400
            59  C1y C    13.2067  -25.3400
            60  C1y C    14.3733  -23.2867
            61  N1b N    15.4000  -25.6667
            62  C1y C    12.0400  -24.6400
            63  O2a O    13.2067  -26.6467
            64  O2x O    13.2067  -22.5867
            65  C5a C    16.7533  -26.4133
            66  C1y C    12.0400  -23.2867
            67  O1a O    10.8733  -25.3400
            68  C1a C    18.0600  -25.7133
            69  O5a O    16.7533  -28.0467
            70  C1b C    10.8733  -22.5867
            71  O1a O     9.8467  -23.4733
            72  C1y C    12.0400  -28.7000
            73  C1y C    10.8733  -29.4000
            74  C1y C    12.0400  -27.3467
            75  N1b N    13.0667  -29.7267
            76  C1y C     9.7067  -28.7000
            77  O1a O    10.8733  -30.7067
            78  O2x O    10.8733  -26.6467
            79  C5a C    14.4200  -30.4733
            80  C1y C     9.7067  -27.3467
            81  O1a O     8.5400  -29.4000
            82  C1a C    15.7267  -29.7733
            83  O5a O    14.4200  -32.1067
            84  C1b C     8.5400  -26.6467
            85  O1a O     7.5133  -27.5333
BOND        89
            1     2   1 1 #Down
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    7  11 1 #Down
            11    9  12 1 #Up
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7   9 1
            36   36  37 1
            37   36  38 1
            38   36  39 1 #Up
            39   37  40 1
            40   37  41 1 #Up
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Up
            45   42   1 1 #Up
            46   44  46 1 #Down
            47   42  44 1
            48   47  48 1
            49   47  49 1
            50   47  50 1 #Up
            51   48  51 1
            52   48  52 1 #Up
            53   49  53 1
            54   50  54 1
            55   51  55 1
            56   51  56 1 #Up
            57   53  45 1 #Down
            58   55  57 1 #Down
            59   53  55 1
            60   58  59 1
            61   58  60 1
            62   58  61 1 #Down
            63   59  62 1
            64   59  63 1 #Up
            65   60  64 1
            66   60  56 1 #Up
            67   61  65 1
            68   62  66 1
            69   62  67 1 #Up
            70   65  68 1
            71   65  69 2
            72   66  70 1 #Up
            73   70  71 1
            74   64  66 1
            75   72  73 1
            76   72  74 1
            77   72  75 1 #Down
            78   73  76 1
            79   73  77 1 #Up
            80   74  78 1
            81   74  63 1 #Down
            82   75  79 1
            83   76  80 1
            84   76  81 1 #Up
            85   79  82 1
            86   79  83 2
            87   80  84 1 #Up
            88   84  85 1
            89   78  80 1


entry: C13927
name: --- - Argiotoxin 636 - Argiopin
formula: C29H52N10O6
kcf:
ATOM        45
            1   C8x C     2.8922  -10.4022
            2   C8y C     2.8922  -11.8016
            3   C8x C     4.1042  -12.5014
            4   C8x C     5.3161  -11.8016
            5   C8y C     5.3161  -10.4022
            6   C8y C     4.1042   -9.7025
            7   C1b C     6.5298   -9.7025
            8   C5a C     7.7418  -10.4022
            9   N1b N     8.9537   -9.7025
            10  C1c C    10.1656  -10.4022
            11  C5a C    11.3775   -9.7025
            12  N1b N    12.5895  -10.4022
            13  C1b C    13.8014   -9.7025
            14  C1b C    15.0134  -10.4022
            15  C1b C    16.2253   -9.7025
            16  C1b C    17.4373  -10.4022
            17  C1b C    18.6492   -9.7025
            18  N1b N    19.8611  -10.4022
            19  C1b C    21.0731   -9.7025
            20  C1b C    22.2850  -10.4022
            21  C1b C    23.4969   -9.7025
            22  N1b N    24.7089  -10.4022
            23  C1b C    25.9208   -9.7025
            24  C1b C    27.1326  -10.4022
            25  C1b C    28.3446   -9.7025
            26  O1a O     1.6803  -12.5014
            27  O1a O     4.1042   -8.3031
            28  O5a O     7.7418  -11.8016
            29  C1b C    10.1656  -11.8016
            30  C5a C    11.3802  -12.5030
            31  N1a N    12.5942  -11.8020
            32  O5a O    11.3802  -13.9008
            33  O5a O    11.3775   -8.3031
            34  N1b N    29.5736  -10.4022
            35  C5a C    30.7855   -9.7025
            36  C1c C    31.9974  -10.4022
            37  C1b C    33.2094   -9.7025
            38  C1b C    34.4213  -10.4022
            39  C1b C    35.6332   -9.7025
            40  N1b N    36.8453  -10.4022
            41  C2c C    38.0572   -9.7025
            42  O5a O    30.7855   -8.3031
            43  N1a N    31.9974  -11.8016
            44  N1a N    39.2745  -10.4054
            45  N2a N    38.0572   -8.3032
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26    2  26 1
            27    6  27 1
            28    8  28 2
            29   10  29 1 #Down
            30   29  30 1
            31   30  31 1
            32   30  32 2
            33   11  33 2
            34   25  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   35  42 2
            43   36  43 1 #Down
            44   41  44 1
            45   41  45 2


entry: C13929
name: --- - Argiotoxin 659 - Argiopinin III
formula: C31H53N11O5
kcf:
ATOM        47
            1   C8y C     6.9731  -10.3833
            2   C1b C     8.1678   -9.6941
            3   C5a C     9.3624  -10.3833
            4   N1b N    10.5570   -9.6941
            5   C1c C    11.7517  -10.3833
            6   C5a C    12.9463   -9.6941
            7   N1b N    14.1409  -10.3833
            8   C1b C    15.3356   -9.6941
            9   C1b C    16.5302  -10.3833
            10  C1b C    17.7248   -9.6941
            11  C1b C    18.9195  -10.3833
            12  C1b C    20.1141   -9.6941
            13  N1b N    21.3087  -10.3833
            14  C1b C    22.5034   -9.6941
            15  C1b C    23.6520  -10.3833
            16  C1b C    24.8467   -9.6941
            17  N1b N    26.0413  -10.3833
            18  C1b C    27.2359   -9.6941
            19  C1b C    28.4306  -10.3833
            20  C1b C    29.6252   -9.6941
            21  O5a O     9.3624  -11.7617
            22  C1b C    11.7517  -11.7617
            23  C5a C    12.9463  -12.4509
            24  N1a N    14.1409  -11.7617
            25  O5a O    12.9463  -13.8294
            26  O5a O    12.9463   -8.3157
            27  N1b N    30.8657  -10.3833
            28  C5a C    32.0603   -9.6941
            29  C1c C    33.2550  -10.3833
            30  C1b C    34.4496   -9.6941
            31  C1b C    35.6442  -10.3833
            32  C1b C    36.7929   -9.6941
            33  N1b N    37.9875  -10.3833
            34  C2c C    39.1822   -9.6941
            35  O5a O    32.0603   -8.3157
            36  N1a N    33.2550  -11.7617
            37  N1a N    40.4228  -10.3833
            38  N2a N    39.1822   -8.3157
            39  N4x N     5.7786  -12.4509
            40  C8x C     6.9731  -11.7617
            41  C8y C     4.5840  -10.3833
            42  C8y C     4.5840  -11.7617
            43  C8y C     3.3902   -9.6941
            44  C8x C     2.1964  -10.3833
            45  C8x C     2.1964  -11.7617
            46  C8x C     3.3902  -12.4509
            47  O1a O     3.3902   -8.3157
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    3  21 2
            21    5  22 1 #Down
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25    6  26 2
            26   20  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   28  35 2
            35   29  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   39  40 1
            39   40   1 2
            40    1  41 1
            41   41  42 1
            42   39  42 1
            43   41  43 2
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   42  46 2
            48   43  47 1


entry: C13931
name: --- - JSTX-3 - Joro spider toxin
formula: C27H47N7O6
kcf:
ATOM        40
            1   C1b C     8.3024   -9.8538
            2   C5a C     9.5167  -10.5544
            3   N1b N    10.7309   -9.8538
            4   C1c C    11.9453  -10.5544
            5   C5a C    13.1596   -9.8538
            6   N1b N    14.3739  -10.5544
            7   C1b C    15.5882   -9.8538
            8   C1b C    16.8025  -10.5544
            9   C1b C    18.0168   -9.8538
            10  C1b C    19.2312  -10.5544
            11  C1b C    20.4454   -9.8538
            12  N1b N    21.6597  -10.5544
            13  C5a C    22.8741   -9.8538
            14  C1b C    24.0416  -10.5544
            15  C1b C    25.2560   -9.8538
            16  N1b N    26.4703  -10.5544
            17  C1b C    27.6846   -9.8538
            18  C1b C    28.8989  -10.5544
            19  C1b C    30.1132   -9.8538
            20  O5a O     9.5167  -11.9555
            21  C1b C    11.9453  -11.9555
            22  C5a C    13.1596  -12.6561
            23  N1a N    14.3739  -11.9555
            24  O5a O    13.1596  -14.0572
            25  O5a O    13.1596   -8.4527
            26  C1b C    31.3742  -10.5544
            27  N1b N    32.5885   -9.8538
            28  C1b C    33.8029  -10.5544
            29  C1b C    35.0171   -9.8538
            30  C1b C    36.2314  -10.5544
            31  N1a N    37.3990   -9.8538
            32  C8y C     7.0975  -10.5500
            33  C8y C     5.8912   -9.8542
            34  C8x C     4.6775  -10.5556
            35  C8y C     4.6781  -11.9574
            36  C8x C     5.8844  -12.6532
            37  C8x C     7.0981  -11.9518
            38  O1a O     5.8906   -8.4574
            39  O1a O     3.4583  -12.6622
            40  O5a O    22.8862   -8.4574
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    2  20 2
            20    4  21 1 #Down
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    5  25 2
            25   19  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31    1  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   36  37 2
            37   32  37 1
            38   33  38 1
            39   35  39 1
            40   13  40 2


entry: C13932
name: --- - Ruthenium red
formula: Ru3N14H42O2. 6Cl
kcf:
ATOM        25
            1   Z   Ru    0.3420   -3.1748
            2   N1a N    -0.7542   -2.3893 #+
            3   N1a N    -0.7542   -3.9534 #+
            4   N1a N     1.4822   -2.3907 #+
            5   N1a N     1.4822   -3.9520 #+
            6   Z   Ru    2.1333   -0.8382
            7   N1a N     3.7323   -0.8382 #+
            8   N1a N     1.2945    0.0833 #+
            9   N1a N     2.9665    0.0833 #+
            10  N1a N     1.2945   -1.7569 #+
            11  N1a N     2.9665   -1.7569 #+
            12  Z   Ru    2.1278   -5.5337
            13  N1a N     3.7268   -5.5337 #+
            14  N1a N     1.2932   -4.6121 #+
            15  N1a N     2.9653   -4.6121 #+
            16  N1a N     1.2932   -6.4524 #+
            17  N1a N     2.9653   -6.4524 #+
            18  O2a O     0.3447   -0.8382 #2-
            19  O2a O     0.3391   -5.5337 #2-
            20  X   Cl    6.1875   -3.2958 #-
            21  X   Cl    6.1875   -3.2958 #-
            22  X   Cl    6.1875   -3.2958 #-
            23  X   Cl    6.1875   -3.2958 #-
            24  X   Cl    6.1875   -3.2958 #-
            25  X   Cl    6.1875   -3.2958 #-
BOND        18
            1    12  16 1
            2     1   4 1
            3    12  17 1
            4     6   9 1
            5    18   1 1
            6    18   6 1
            7     1   2 1
            8     1  19 1
            9    19  12 1
            10    6  10 1
            11    1   5 1
            12    6  11 1
            13    1   3 1
            14   12  13 1
            15    6   7 1
            16   12  14 1
            17   12  15 1
            18    6   8 1


entry: C13937
name: --- - Cholinephosphorylmannosylneogalabiaosylceramide - PGL3a
formula: C63H122N2O21P
kcf:
ATOM        87
            1   C1c C    32.0133  -16.9867
            2   C1c C    33.2733  -17.6400
            3   N1b N    32.0133  -15.5867
            4   C1b C    30.8467  -17.6867
            5   C2b C    34.4400  -16.9400
            6   O1a O    33.2733  -19.0400
            7   C5a C    33.2267  -14.8400
            8   O2a O    29.6333  -16.9867
            9   C2b C    35.7000  -17.6400
            10  O5a O    33.2267  -13.4400
            11  C1b C    34.4400  -15.5400
            12  C1b C    36.8667  -16.9400
            13  C1b C    38.1733  -17.5933
            14  C1b C    39.3867  -16.8933
            15  C1b C    40.6000  -17.5933
            16  C1b C    41.8133  -16.8467
            17  C1b C    43.0267  -17.5467
            18  C1b C    44.2400  -16.8467
            19  C1b C    45.4533  -17.5467
            20  C1b C    46.6667  -16.8000
            21  C1b C    47.8800  -17.5000
            22  C1b C    49.0933  -16.8000
            23  C1b C    50.3067  -17.5000
            24  C1a C    51.5200  -16.7533
            25  C1b C    35.6533  -14.8400
            26  C1b C    36.8667  -15.5400
            27  C1b C    38.1267  -14.8400
            28  C1b C    39.3400  -15.5400
            29  C1b C    40.5533  -14.8400
            30  C1b C    41.7667  -15.5400
            31  C1b C    42.9800  -14.8400
            32  C1b C    44.1933  -15.5400
            33  C1b C    45.4067  -14.8400
            34  C1b C    46.6200  -15.5400
            35  C1b C    47.8333  -14.8400
            36  C1b C    49.0467  -15.5400
            37  C1b C    50.2600  -14.8400
            38  C1b C    51.4733  -15.5400
            39  C1b C    52.6867  -14.8400
            40  C1b C    53.9000  -15.5400
            41  C1b C    55.1133  -14.8400
            42  C1b C    56.3267  -15.5400
            43  C1b C    57.5400  -14.8400
            44  C1a C    58.7533  -15.5400
            45  C1y C    25.9933  -17.6867
            46  C1y C    25.9933  -19.0867
            47  O2x O    27.2067  -16.9867
            48  C1b C    24.7800  -16.9867
            49  C1y C    27.2067  -19.7867
            50  O1a O    24.7800  -19.7867
            51  C1y C    28.4200  -17.6867
            52  O2a O    23.7067  -17.8733
            53  C1y C    28.4200  -19.0867
            54  O1a O    27.2067  -21.1867
            55  O1a O    29.6333  -19.7867
            56  C1y C    20.0667  -18.5733
            57  C1y C    20.0667  -19.9733
            58  O2x O    21.2800  -17.8733
            59  C1b C    18.8533  -17.8733
            60  C1y C    21.2800  -20.6733
            61  O2a O    18.8533  -20.6733
            62  C1y C    22.4933  -18.5733
            63  C1y C    22.4933  -19.9733
            64  O1a O    21.2800  -22.0733
            65  O1a O    23.7067  -20.6733
            66  O2b O    17.7800  -18.5267
            67  C1y C    15.2133  -21.3733
            68  C1y C    15.2133  -22.7733
            69  O2x O    16.4267  -20.6733
            70  C1b C    14.0000  -20.6733
            71  C1y C    16.4267  -23.4733
            72  O1a O    14.0000  -23.4733
            73  C1y C    17.6400  -21.3733
            74  O1a O    12.9267  -21.5600
            75  C1y C    17.6400  -22.7733
            76  O1a O    16.4267  -24.8733
            77  O1a O    18.8533  -23.4733
            78  C1b C    13.0667  -18.5267
            79  N1d N    11.5733  -19.4133 #+
            80  C1b C    14.1867  -19.1800
            81  C1a C    11.1067  -17.9200
            82  C1a C    10.8267  -20.7200
            83  C1a C     9.9867  -19.4133
            84  O2b O    15.3067  -18.5267
            85  P1b P    16.5200  -18.5267
            86  O1c O    16.5200  -17.2667
            87  O3b O    16.5200  -19.7867
BOND        89
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   11  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   45  46 1
            45   45  47 1
            46   45  48 1 #Up
            47   46  49 1
            48   46  50 1 #Up
            49   47  51 1
            50   48  52 1
            51   49  53 1
            52   49  54 1 #Up
            53   51   8 1 #Up
            54   53  55 1 #Down
            55   51  53 1
            56   56  57 1
            57   56  58 1
            58   56  59 1 #Up
            59   57  60 1
            60   57  61 1 #Up
            61   58  62 1
            62   60  63 1
            63   60  64 1 #Up
            64   62  52 1 #Up
            65   63  65 1 #Down
            66   62  63 1
            67   59  66 1
            68   67  68 1
            69   67  69 1
            70   67  70 1 #Up
            71   68  71 1
            72   68  72 1 #Down
            73   69  73 1
            74   70  74 1
            75   71  75 1
            76   71  76 1 #Up
            77   73  61 1 #Down
            78   75  77 1 #Up
            79   73  75 1
            80   78  79 1
            81   78  80 1
            82   79  81 1
            83   79  82 1
            84   79  83 1
            85   80  84 1
            86   84  85 1
            87   85  66 1
            88   85  86 1
            89   85  87 2


entry: C13938
name: --- - Cholinephosphorylneogalatriaosylceramide - PGL3b
formula: C63H122N2O21P
kcf:
ATOM        87
            1   C1c C    31.3133  -15.9133
            2   C1c C    32.5733  -16.5667
            3   N1b N    31.3133  -14.5133
            4   C1b C    30.1467  -16.6133
            5   C2b C    33.7400  -15.8667
            6   O1a O    32.5733  -17.9667
            7   C5a C    32.5267  -13.7667
            8   O2a O    28.9333  -15.9133
            9   C2b C    35.0000  -16.5667
            10  O5a O    32.5267  -12.4133
            11  C1b C    33.7400  -14.4667
            12  C1b C    36.1667  -15.8667
            13  C1b C    37.4733  -16.5200
            14  C1b C    38.6867  -15.8200
            15  C1b C    39.9000  -16.5200
            16  C1b C    41.0667  -15.7733
            17  C1b C    42.2800  -16.4733
            18  C1b C    43.4933  -15.7733
            19  C1b C    44.7067  -16.4733
            20  C1b C    45.9200  -15.7267
            21  C1b C    47.1333  -16.4267
            22  C1b C    48.3467  -15.7267
            23  C1b C    49.5600  -16.4267
            24  C1a C    50.7733  -15.6800
            25  C1b C    34.9533  -13.7667
            26  C1b C    36.1667  -14.4667
            27  C1b C    37.4267  -13.7667
            28  C1b C    38.6400  -14.4667
            29  C1b C    39.8533  -13.7667
            30  C1b C    41.0200  -14.4667
            31  C1b C    42.2333  -13.7667
            32  C1b C    43.4467  -14.4667
            33  C1b C    44.6600  -13.7667
            34  C1b C    45.8733  -14.4667
            35  C1b C    47.0867  -13.7667
            36  C1b C    48.3000  -14.4667
            37  C1b C    49.5133  -13.7667
            38  C1b C    50.7267  -14.4667
            39  C1b C    51.9400  -13.7667
            40  C1b C    53.1533  -14.4667
            41  C1b C    54.3667  -13.7667
            42  C1b C    55.5800  -14.4667
            43  C1b C    56.7933  -13.7667
            44  C1a C    58.0067  -14.4667
            45  C1y C    25.2933  -16.6133
            46  C1y C    25.2933  -18.0133
            47  O2x O    26.5067  -15.9133
            48  C1b C    24.0800  -15.9133
            49  C1y C    26.5067  -18.7133
            50  O1a O    24.0800  -18.7133
            51  C1y C    27.7200  -16.6133
            52  O2a O    23.0067  -16.8000
            53  C1y C    27.7200  -18.0133
            54  O1a O    26.5067  -20.1133
            55  O1a O    28.9333  -18.7133
            56  C1y C    19.3667  -17.5000
            57  C1y C    19.3667  -18.9000
            58  O2x O    20.5800  -16.8000
            59  C1b C    18.1533  -16.8000
            60  C1y C    20.5800  -19.6000
            61  O1a O    18.1533  -19.6000
            62  C1y C    21.7933  -17.5000
            63  C1y C    21.7933  -18.9000
            64  O1a O    20.5800  -21.0000
            65  O1a O    23.0067  -19.6000
            66  O2a O    16.9400  -17.5000
            67  C1y C    13.3000  -18.2000
            68  C1y C    13.3000  -19.6000
            69  O2x O    14.5133  -17.5000
            70  C1b C    12.0867  -17.5000
            71  C1y C    14.5133  -20.3000
            72  O1a O    12.0867  -20.3000
            73  C1y C    15.7267  -18.2000
            74  O2b O    11.0133  -18.3867
            75  C1y C    15.7267  -19.6000
            76  O1a O    14.5133  -21.7000
            77  O1a O    16.9400  -20.3000
            78  C1b C     6.3000  -18.3867
            79  N1d N     4.8067  -19.2733 #+
            80  C1b C     7.4200  -19.0400
            81  C1a C     4.3400  -17.7800
            82  C1a C     4.0600  -20.5800
            83  C1a C     3.2200  -19.2733
            84  O2b O     8.5400  -18.3867
            85  P1b P     9.7533  -18.3867
            86  O1c O     9.7533  -17.1267
            87  O3b O     9.7533  -19.6467
BOND        89
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   11  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   45  46 1
            45   45  47 1
            46   45  48 1 #Up
            47   46  49 1
            48   46  50 1 #Up
            49   47  51 1
            50   48  52 1
            51   49  53 1
            52   49  54 1 #Up
            53   51   8 1 #Up
            54   53  55 1 #Down
            55   51  53 1
            56   56  57 1
            57   56  58 1
            58   56  59 1 #Up
            59   57  60 1
            60   57  61 1 #Up
            61   58  62 1
            62   60  63 1
            63   60  64 1 #Up
            64   62  52 1 #Up
            65   63  65 1 #Down
            66   62  63 1
            67   59  66 1
            68   67  68 1
            69   67  69 1
            70   67  70 1 #Up
            71   68  71 1
            72   68  72 1 #Up
            73   69  73 1
            74   70  74 1
            75   71  75 1
            76   71  76 1 #Up
            77   73  66 1 #Up
            78   75  77 1 #Down
            79   73  75 1
            80   78  79 1
            81   78  80 1
            82   79  81 1
            83   79  82 1
            84   79  83 1
            85   80  84 1
            86   84  85 1
            87   85  74 1
            88   85  86 1
            89   85  87 2


entry: C13940
name: --- - Sennoside - Sennoside A&B
formula: C42H38O20
comment: Mixture of Sennoside A [CPD:C10404] and B [CPD:C13526]
kcf:
ATOM        62
            1   C1y C    17.9093  -11.8975
            2   C1y C    17.9092  -15.6249
            3   C8y C    19.0740  -11.2452
            4   C8y C    16.7446  -11.2452
            5   C8y C    19.0740  -16.2772
            6   C8y C    16.7444  -16.2772
            7   C8y C    19.0740   -9.8941
            8   C8x C    20.2388  -11.9441
            9   C8y C    16.7445   -9.8475
            10  C8x C    15.5331  -11.8975
            11  C8y C    19.0740  -17.6749
            12  C8x C    20.2853  -15.6249
            13  C8y C    16.7444  -17.6749
            14  C8x C    15.5330  -15.6249
            15  C5x C    17.9093   -9.1952
            16  C8y C    20.2854   -9.1952
            17  C8y C    21.4502  -11.2452
            18  C8y C    15.5331   -9.1952
            19  C8x C    14.3682  -11.2452
            20  C5x C    17.9092  -18.3272
            21  C8y C    20.2387  -18.3737
            22  C8y C    21.4501  -16.3237
            23  C8y C    15.5330  -18.3272
            24  C8x C    14.3682  -16.2772
            25  O5x O    17.9093   -7.7975
            26  C8x C    21.4502   -9.8941
            27  O1a O    20.2854   -7.8441
            28  C6a C    22.6149  -11.9441
            29  O2a O    15.5331   -7.7975
            30  C8x C    14.3682   -9.8475
            31  O5x O    17.9092  -19.7249
            32  C8x C    21.4501  -17.6749
            33  O1a O    20.2387  -19.7249
            34  C6a C    22.6149  -15.6249
            35  O2a O    15.5330  -19.7249
            36  C8x C    14.3682  -17.6749
            37  O6a O    23.7798  -11.2452
            38  O6a O    22.6149  -13.2952
            39  C1y C    14.3682   -7.1452
            40  O6a O    23.8263  -16.3237
            41  O6a O    22.6149  -14.2737
            42  C1y C    14.3682  -20.3772
            43  O2x O    14.3682   -5.7474
            44  C1y C    13.1569   -7.7975
            45  O2x O    13.1568  -19.6783
            46  C1y C    14.3682  -21.7284
            47  C1y C    13.1569   -5.0951
            48  C1y C    11.9921   -7.1452
            49  O1a O    13.2035   -9.1952
            50  C1y C    11.9920  -20.3772
            51  C1y C    13.1568  -22.4273
            52  O1a O    15.5330  -22.4273
            53  C1y C    11.9921   -5.7941
            54  C1b C    13.1569   -3.7440
            55  O1a O    10.8273   -7.8441
            56  C1y C    11.9920  -21.7284
            57  C1b C    10.7807  -19.6783
            58  O1a O    13.1568  -23.7784
            59  O1a O    10.7807   -5.0951
            60  O1a O    11.9921   -3.0451
            61  O1a O    10.7807  -22.4273
            62  O1a O     9.6159  -20.3772
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   12  22 2
            22   13  23 1
            23   14  24 2
            24   15  25 2
            25   16  26 2
            26   16  27 1
            27   17  28 1
            28   18  29 1
            29   18  30 2
            30   20  31 2
            31   21  32 2
            32   21  33 1
            33   22  34 1
            34   23  35 1
            35   23  36 2
            36   28  37 1
            37   28  38 2
            38   39  29 1 #Up
            39   34  40 1
            40   34  41 2
            41   42  35 1 #Up
            42   39  43 1
            43   39  44 1
            44   42  45 1
            45   42  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 1 #Down
            49   45  50 1
            50   46  51 1
            51   46  52 1 #Down
            52   47  53 1
            53   47  54 1 #Up
            54   48  55 1 #Up
            55   50  56 1
            56   50  57 1 #Up
            57   51  58 1 #Up
            58   53  59 1 #Down
            59   54  60 1
            60   56  61 1 #Down
            61    9  15 1
            62   13  20 1
            63   17  26 1
            64   19  30 1
            65   22  32 1
            66   24  36 1
            67   48  53 1
            68   51  56 1
            69   57  62 1


entry: C13945
name: --- - 2-Oxodecanoic acid - 2-Oxodecanoate
formula: C10H18O3
kcf:
ATOM        13
            1   C1b C    20.8728  -17.1382
            2   C1b C    22.0893  -16.4363
            3   C1b C    19.6562  -16.4363
            4   C1b C    23.2942  -17.1382
            5   C1b C    18.4514  -17.1382
            6   C1b C    24.5107  -16.4363
            7   C1b C    17.2348  -16.4363
            8   C1a C    25.7156  -17.1382
            9   C5a C    16.0301  -17.1382
            10  C6a C    14.8136  -16.4363
            11  O6a O    13.6029  -17.1441
            12  O6a O    14.7727  -15.0385
            13  O5a O    16.0332  -18.5265
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    9  13 2


entry: C13946
formula: C17H32O3
name:
--- 
- 2-Methoxy-6Z-hexadecenoic acid
- 2-Methoxy-6Z-hexadecenoate
- (6Z)-2-Methoxyhexadecenoic acid

kcf:
ATOM        20
            1   O6a O    13.4745  -15.8859
            2   C6a C    14.6887  -15.1849
            3   C1c C    15.9029  -15.8859
            4   C1b C    17.1170  -15.1849
            5   C1b C    18.3312  -15.8859
            6   O6a O    14.6887  -13.7829
            7   O2a O    15.9047  -17.2880
            8   C1a C    16.8860  -18.2694
            9   C1b C    19.5586  -15.1774
            10  C2b C    20.7624  -15.8725
            11  C2b C    22.1667  -15.8667
            12  C1b C    23.3800  -15.1667
            13  C1b C    24.5922  -15.8671
            14  C1b C    25.8059  -15.1669
            15  C1b C    27.0186  -15.8675
            16  C1b C    28.2327  -15.1671
            17  C1b C    29.4452  -15.8677
            18  C1b C    30.6594  -15.1672
            19  C1b C    31.8718  -15.8677
            20  C1a C    33.0861  -15.1672
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C13947
name: --- - 2-Methoxyhexadecanoic acid - 2-Methoxyhexadecanoate
formula: C17H34O3
kcf:
ATOM        20
            1   O6a O    13.5134  -15.9234
            2   C6a C    14.7269  -15.2228
            3   C1c C    15.9404  -15.9234
            4   C1b C    17.1538  -15.2228
            5   C1b C    18.3673  -15.9234
            6   O6a O    14.7269  -13.8217
            7   O2a O    15.9422  -17.3247
            8   C1a C    16.9230  -18.3056
            9   C1b C    19.5940  -15.2154
            10  C1b C    20.7971  -15.9101
            11  C1b C    22.0258  -15.2133
            12  C1b C    23.2382  -15.9133
            13  C1b C    24.4506  -15.2133
            14  C1b C    25.6631  -15.9133
            15  C1b C    26.8755  -15.2133
            16  C1b C    28.0879  -15.9133
            17  C1b C    29.3004  -15.2133
            18  C1b C    30.5128  -15.9133
            19  C1b C    31.7253  -15.2133
            20  C1a C    32.9377  -15.9133
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C13948
name: --- - 16-Fluorohexadecanoic acid - 16-Fluoropalmitic acid
formula: C16H31FO2
kcf:
ATOM        19
            1   C1b C    20.8671  -17.1335
            2   C1b C    22.0832  -16.4318
            3   C1b C    19.6508  -16.4318
            4   C1b C    23.2878  -17.1335
            5   C1b C    18.4464  -17.1335
            6   C1b C    24.5040  -16.4318
            7   C1b C    17.2301  -16.4318
            8   C1b C    25.7086  -17.1335
            9   C1b C    16.0257  -17.1335
            10  C1b C    26.9247  -16.4318
            11  C6a C    14.8095  -16.4318
            12  C1b C    28.1408  -17.1335
            13  O6a O    13.5992  -17.1394
            14  O6a O    14.8153  -15.0344
            15  C1b C    29.3454  -16.4318
            16  C1b C    30.5615  -17.1335
            17  C1b C    31.7719  -16.4318
            18  C1b C    32.9823  -17.1335
            19  X   F    34.2072  -16.4291
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1


entry: C13949
formula: C16H31ClO3
name:
--- 
- 9-Chloro-10-hydroxyhexadecanoic acid
- 9-Chloro-10-hydroxypalmitic acid
- 9-Chloro-10-hydroxypalmitate

kcf:
ATOM        20
            1   C1b C    20.8671  -17.1335
            2   C1b C    22.0832  -16.4318
            3   C1b C    19.6508  -16.4318
            4   C1b C    23.2878  -17.1335
            5   C1b C    18.4464  -17.1335
            6   C1c C    24.5040  -16.4318
            7   C1b C    17.2301  -16.4318
            8   C1c C    25.7086  -17.1335
            9   C1b C    16.0257  -17.1335
            10  C1b C    26.9247  -16.4318
            11  C6a C    14.8095  -16.4318
            12  C1b C    28.1408  -17.1335
            13  O6a O    13.5992  -17.1394
            14  O6a O    14.8153  -15.0344
            15  C1b C    29.3454  -16.4318
            16  C1b C    30.5615  -17.1335
            17  C1b C    31.7719  -16.4318
            18  C1a C    32.9823  -17.1335
            19  X   Cl   24.5069  -15.0267
            20  O1a O    25.7057  -18.5266
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    6  19 1
            19    8  20 1


entry: C13952
name: --- - UDP-N-acetyl-D-galactosaminuronic acid
formula: C17H25N3O18P2
kcf:
ATOM        40
            1   C1y C    23.9987  -14.1515
            2   N4y N    25.0842  -11.9335
            3   O2x O    22.8661  -13.3493
            4   C1y C    23.6212  -15.4256
            5   C8y C    23.9044  -11.2257
            6   C8x C    26.3111  -11.2257
            7   C1y C    21.7807  -14.1515
            8   C1y C    22.2527  -15.4256
            9   O1a O    24.4234  -16.5584
            10  N4x N    23.9044   -9.8570
            11  O5x O    22.7246  -11.8863
            12  C8x C    26.3111   -9.8570
            13  C1b C    20.5065  -13.7268
            14  O1a O    21.4504  -16.5584
            15  C8y C    25.0842   -9.1492
            16  O2b O    20.2234  -12.3582
            17  O5x O    25.0842   -7.7807
            18  P1b P    18.8076  -12.3582
            19  O2c O    17.4391  -12.3582
            20  O1c O    18.8076  -13.7268
            21  O3b O    18.8076  -10.9897
            22  P1b P    16.0705  -12.3582
            23  O2b O    14.7020  -12.3582
            24  O1c O    16.0705  -13.7268
            25  O3b O    16.0705  -10.9897
            26  C1y C    13.5221  -13.0661
            27  C1y C    13.5221  -14.4347
            28  O2x O    12.3424  -12.3582
            29  C1y C    12.3424  -15.1425
            30  N1b N    14.7020  -15.1425
            31  C1y C    11.1626  -13.0661
            32  C1y C    11.1626  -14.4347
            33  O1a O    12.3424  -16.5111
            34  C6a C     9.9355  -12.3582
            35  O1a O     9.9355  -15.1425
            36  O6a O     8.7086  -13.0661
            37  O6a O     9.9355  -10.9897
            38  C5a C    14.7254  -16.5327
            39  C1a C    13.8094  -17.4107
            40  O5a O    15.8647  -17.2443
BOND        42
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1 #Up
            35   34  36 1
            36   34  37 2
            37    7   8 1
            38   12  15 1
            39   31  32 1
            40   30  38 1
            41   38  39 1
            42   38  40 2


entry: C13953
name: --- - Bleomycin sulfate
formula: C50H71N16O21S2R. xH2SO4
comment: Mixture of basic cytotoxic glycopeptide, sulfate salt of Bleomycin [CPD:C15773]
kcf:
ATOM        95
            1   S4a S    34.0632  -27.4224
            2   O3c O    34.0569  -26.0178
            3   O3c O    34.0569  -28.8267
            4   O1d O    35.4678  -27.4224
            5   O1d O    32.6588  -27.4224
            6   C1c C    28.0281  -30.8419
            7   C5a C    29.2167  -30.1427
            8   N1b N    30.4052  -30.8419
            9   C1c C    28.0281  -32.2402
            10  O1a O    26.8395  -32.9393
            11  C1a C    29.2167  -32.9393
            12  O5a O    29.2167  -28.7444
            13  C1b C    31.5938  -30.1427
            14  C1c C    19.7781  -33.4987
            15  C5a C    20.9666  -32.7995
            16  N1b N    22.0852  -33.4987
            17  O5a O    20.9666  -31.4012
            18  C1c C    23.2738  -32.7995
            19  C1c C    23.2738  -30.8419
            20  C1c C    24.4625  -30.1427
            21  O1a O    22.0852  -30.1427
            22  C5a C    25.6510  -30.8419
            23  N1b N    26.8395  -30.1427
            24  O5a O    25.6510  -32.2402
            25  C1a C    24.4625  -28.7444
            26  C1a C    24.4625  -33.4987
            27  N5x N    14.9539  -29.3038
            28  C8y C    14.9539  -30.7021
            29  C8y C    16.1425  -31.4012
            30  C8y C    17.4010  -30.7021
            31  N5x N    17.4010  -29.3038
            32  C8y C    16.1425  -28.6046
            33  C1c C    16.1425  -27.2063
            34  N1a N    13.7654  -31.4012
            35  C5a C    18.5895  -31.4012
            36  N1b N    17.3311  -26.5070
            37  C1b C    18.5196  -27.2063
            38  C1c C    19.7081  -26.5070
            39  C5a C    20.8967  -27.2063
            40  N1a N    19.7081  -25.1087
            41  N1a N    22.0852  -26.5070
            42  O5a O    20.8967  -28.6046
            43  O5a O    19.7781  -30.7021
            44  N1b N    18.5895  -32.7995
            45  C1a C    16.1425  -32.7995
            46  C1b C    14.9539  -26.5070
            47  C5a C    13.7654  -27.2063
            48  N1a N    12.5768  -26.5070
            49  O5a O    13.7654  -28.6046
            50  C1b C    32.7823  -30.8419
            51  C8y C    32.7823  -32.2402
            52  S2x S    31.6637  -33.0792
            53  C8x C    32.0832  -34.4075
            54  C8y C    33.5514  -34.4075
            55  N5x N    33.9710  -33.0792
            56  C1c C    19.7781  -34.8970
            57  O2a O    18.5895  -35.5962
            58  C1y C    17.3311  -34.9669
            59  O2x O    16.1425  -34.2677
            60  C1y C    14.8841  -34.9669
            61  C1y C    14.8841  -36.3652
            62  C1y C    16.1425  -37.0643
            63  C1y C    17.3311  -36.3652
            64  C1b C    13.6954  -34.2677
            65  O1a O    12.5069  -34.9669
            66  O1a O    13.6954  -37.0643
            67  O1a O    16.1425  -38.3927
            68  O2a O    18.5196  -37.0643
            69  C1y C    18.5196  -38.3927
            70  O2x O    17.3311  -39.0919
            71  C1y C    17.3311  -40.4903
            72  C1y C    18.5196  -41.1893
            73  C1y C    19.7781  -40.4903
            74  C1y C    19.7781  -39.0919
            75  C1b C    16.1425  -41.1893
            76  O1a O    18.5196  -42.5876
            77  O7a O    21.1763  -41.1893
            78  O1a O    20.9666  -38.3927
            79  C8y C    20.9666  -35.5962
            80  N5x N    20.9666  -36.9944
            81  C8x C    22.2251  -37.4139
            82  N4x N    23.0641  -36.2953
            83  C8x C    22.2251  -35.1767
            84  S2x S    33.4261  -36.7495
            85  C8y C    34.2506  -35.6185
            86  C8x C    34.2478  -37.8809
            87  C8y C    35.5779  -37.4490
            88  N5x N    35.5781  -36.0508
            89  C5a C    36.7886  -38.1485
            90  R   R    37.9997  -37.4495
            91  O5a O    36.7888  -39.5811
            92  C7a C    22.6027  -40.5001
            93  N1a N    23.7828  -41.1943
            94  O7a O    22.6145  -39.0925
            95  O1a O    14.9259  -40.5001
BOND        99
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     6   9 1
            8     9  10 1 #Up
            9     9  11 1
            10    7  12 2
            11    8  13 1
            12   14  15 1
            13   15  16 1
            14   15  17 2
            15   16  18 1
            16   18  19 1
            17   19  20 1
            18   19  21 1 #Up
            19   20  22 1
            20   22  23 1
            21   22  24 2
            22   20  25 1 #Down
            23   18  26 1 #Up
            24   27  28 2
            25   28  29 1
            26   29  30 2
            27   30  31 1
            28   31  32 2
            29   27  32 1
            30   32  33 1
            31   28  34 1
            32   30  35 1
            33   33  36 1
            34   36  37 1
            35   37  38 1
            36   38  39 1
            37   38  40 1 #Down
            38   39  41 1
            39   39  42 2
            40   35  43 2
            41   35  44 1
            42   29  45 1
            43   46  47 1
            44   33  46 1 #Down
            45   47  48 1
            46   47  49 2
            47   14  44 1 #Down
            48    6  23 1 #Down
            49   13  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 2
            54   54  55 1
            55   51  55 2
            56   14  56 1
            57   58  57 1 #Up
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   58  63 1
            64   60  64 1 #Down
            65   64  65 1
            66   61  66 1 #Down
            67   62  67 1 #Up
            68   63  68 1 #Up
            69   69  68 1 #Down
            70   69  70 1
            71   70  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   69  74 1
            76   71  75 1 #Up
            77   72  76 1 #Down
            78   73  77 1 #Up
            79   74  78 1 #Up
            80   56  79 1
            81   79  80 1
            82   80  81 2
            83   81  82 1
            84   82  83 1
            85   79  83 2
            86   57  56 1 #Down
            87   84  85 1
            88   54  85 1
            89   84  86 1
            90   86  87 2
            91   87  88 1
            92   85  88 2
            93   87  89 1
            94   89  90 1
            95   89  91 2
            96   77  92 1
            97   92  93 1
            98   92  94 2
            99   75  95 1


entry: C13958
formula: C18H31NO4
name:
--- 
- 12-Nitro-9Z,12Z-octadecadienoic acid
- 12-Nitro-9Z,12Z-octadecadienoate
- (9Z,12Z)-12-Nitrooctadeca-9,12-dienoic acid

kcf:
ATOM        23
            1   O6a O    13.2240  -19.8296
            2   C6a C    14.4365  -19.1296
            3   C1b C    15.6488  -19.8296
            4   C1b C    16.8613  -19.1296
            5   C1b C    18.0739  -19.8296
            6   O6a O    14.4365  -17.7295
            7   C1b C    19.2740  -19.1365
            8   C1b C    20.4837  -19.8348
            9   C1b C    21.6987  -19.1331
            10  C1b C    22.9113  -19.8331
            11  C2b C    24.1250  -19.1323
            12  C2b C    25.5260  -19.1325
            13  C1b C    26.7393  -19.8325
            14  C2c C    27.9515  -19.1321
            15  C2b C    29.3527  -19.1325
            16  C1b C    30.5661  -19.8325
            17  C1b C    31.7783  -19.1321
            18  C1b C    32.9920  -19.8323
            19  C1b C    34.2047  -19.1316
            20  C1a C    35.4188  -19.8321
            21  N2b N    27.5887  -17.7781 #+
            22  O3a O    26.2247  -17.4126
            23  O0  O    28.5724  -16.7942 #-
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   14  21 1
            21   21  22 2
            22   21  23 1


entry: C13961
name: --- - Erythromycin stearate
formula: C37H67NO13. C18H36O2
kcf:
ATOM        71
            1   C1y C    26.6001  -14.0863
            2   C1z C    26.6001  -12.7232
            3   C1y C    25.4161  -14.7622
            4   O2a O    28.5813  -14.8026
            5   C1x C    25.4161  -12.0416
            6   O1a O    27.6282  -11.7355
            7   C1a C    27.8824  -13.1563
            8   C1y C    25.4161  -16.1254
            9   C1a C    24.4454  -13.7406
            10  C1y C    30.1591  -14.0878
            11  C1y C    25.4161  -10.6726
            12  O2a O    26.1555  -17.4828
            13  C1y C    24.2435  -16.8071
            14  C1y C    31.3272  -14.7790
            15  O2x O    30.1711  -12.7252
            16  C5x C    24.2435   -9.9967
            17  C1a C    26.6001   -9.9967
            18  C1y C    27.6714  -17.9007
            19  C7x C    23.0594  -16.1254
            20  C1a C    24.2435  -18.1701
            21  C1y C    32.5826  -14.1174
            22  O1a O    31.3181  -16.1467
            23  C1y C    31.3615  -12.0609
            24  C1y C    23.0594  -10.6726
            25  O5x O    24.2435   -8.6335
            26  C1x C    27.6714  -19.2581
            27  O2x O    28.8556  -17.2192
            28  O7x O    23.0594  -14.7622
            29  O7x O    22.0023  -17.0727
            30  C1x C    32.5270  -12.7599
            31  N1c N    33.6855  -14.8058
            32  C1a C    31.3812  -10.7004
            33  C1y C    23.0594  -12.0416
            34  C1a C    21.8811   -9.9967
            35  C1z C    28.8556  -19.9455
            36  C1y C    30.0280  -17.9007
            37  C1y C    21.8811  -14.0863
            38  C1z C    21.8811  -12.7232
            39  O1a O    24.2435  -12.7232
            40  C1y C    30.0280  -19.2581
            41  O2a O    28.8556  -21.2683
            42  C1a C    30.2996  -20.9275
            43  C1a C    31.2122  -17.2250
            44  C1b C    20.7027  -14.7622
            45  C1a C    20.6335  -13.2891
            46  O1a O    20.6335  -12.0359
            47  O1a O    31.2122  -19.9455
            48  C1a C    29.9530  -22.2272
            49  C1a C    20.7377  -15.8827
            50  C1a C    34.9318  -14.0983
            51  C1a C    33.6761  -16.1675
            52  O6a O    34.3734  -20.1590
            53  C6a C    35.4329  -19.5473
            54  C1b C    36.6760  -20.1590
            55  C1b C    37.8578  -19.5473
            56  C1a C    39.5902  -20.1590
            57  O6a O    35.4329  -18.3241
            58  C1b C    36.6760  -20.1590
            59  C1b C    37.8578  -19.5473
            60  C1b C    36.6760  -20.1590
            61  C1b C    37.8578  -19.5473
            62  C1b C    36.6760  -20.1590
            63  C1b C    37.8578  -19.5473
            64  C1b C    36.6760  -20.1590
            65  C1b C    37.8578  -19.5473
            66  C1b C    36.6760  -20.1590
            67  C1b C    37.8578  -19.5473
            68  C1b C    36.6760  -20.1590
            69  C1b C    37.8578  -19.5473
            70  C1b C    36.6760  -20.1590
            71  C1b C    37.8578  -19.5473
BOND        72
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   31  51 1
            54   52  53 1
            55   53  57 2
            56   53  54 1
            57   54  55 1
            58   55  58 1
            59   58  59 1
            60   59  60 1
            61   60  61 1
            62   61  62 1
            63   62  63 1
            64   63  64 1
            65   64  65 1
            66   65  66 1
            67   66  67 1
            68   67  68 1
            69   68  69 1
            70   69  70 1
            71   70  71 1
            72   71  56 1


entry: C13962
name: --- - Chloramphenicol sodium succinate
formula: C15H15Cl2N2O8. Na
kcf:
ATOM        28
            1   C8y C    28.0551  -15.1827
            2   C1c C    28.0543  -16.5525
            3   C8x C    26.8777  -14.4791
            4   C8x C    29.2570  -14.4804
            5   C1c C    29.2385  -17.2381
            6   O1a O    26.8706  -17.2244
            7   C8x C    26.8785  -13.0978
            8   C8x C    29.2576  -13.0991
            9   N1b N    30.4166  -16.5596
            10  C1b C    29.2318  -19.4278
            11  C8y C    28.0565  -12.4194
            12  C5a C    31.6005  -17.2452
            13  O7a O    28.0413  -20.1063
            14  N2b N    28.0574  -11.0497 #+
            15  C1c C    32.7914  -16.5666
            16  O5a O    31.5999  -18.6149
            17  O3a O    26.8800  -10.3641
            18  O0  O    29.2365  -10.3540 #-
            19  X   Cl   33.9684  -17.2522
            20  X   Cl   32.7521  -15.1968
            21  C7a C    26.8562  -19.4141
            22  C1b C    25.6867  -20.0816
            23  C1b C    24.5322  -19.4072
            24  C6a C    23.3568  -20.0780
            25  O0  O    22.2051  -19.4055 #-
            26  O7a O    26.8631  -18.0409
            27  O6a O    23.3480  -21.4638
            28  Z   Na   20.2386  -19.3418 #+
BOND        27
            1     5   9 1 #Down
            2     5  10 1
            3     7  11 2
            4     9  12 1
            5    10  13 1
            6    11  14 1
            7    12  15 1
            8    12  16 2
            9    14  17 2
            10   14  18 1
            11   15  19 1
            12   15  20 1
            13    8  11 1
            14    1   2 1
            15    1   3 2
            16    1   4 1
            17    2   5 1
            18    2   6 1 #Down
            19    3   7 1
            20    4   8 2
            21   13  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   21  26 2
            27   24  27 2


entry: C13963
name: --- - Mevastatin - Compactin - ML-236B
formula: C23H34O5
kcf:
ATOM        28
            1   C1x C    11.1067  -16.8467
            2   C1x C    11.1067  -18.2467
            3   C2x C    12.3191  -18.9467
            4   C2y C    13.5315  -18.2467
            5   C1y C    13.5315  -16.8467
            6   C1y C    12.3191  -16.1467
            7   C2x C    14.7440  -18.9467
            8   C2x C    15.9564  -18.2467
            9   C1y C    15.9564  -16.8467
            10  C1y C    14.7440  -16.1467
            11  C1a C    17.1715  -16.1451
            12  C1b C    14.7440  -14.7467
            13  C1b C    15.9584  -14.0455
            14  C1y C    15.9600  -12.6467
            15  O7x O    17.1732  -11.9480
            16  C7x C    17.1748  -10.5480
            17  C1x C    15.9631   -9.8467
            18  C1y C    14.7499  -10.5453
            19  C1x C    14.7484  -11.9453
            20  O7x O    18.3875   -9.8497
            21  O1a O    13.5364   -9.8429
            22  O7a O    12.3200  -14.7467
            23  C7a C    11.1080  -14.0459
            24  C1c C     9.8942  -14.7467
            25  C1b C     8.6818  -14.0467
            26  C1a C     7.4694  -14.7467
            27  O7a O    11.1085  -12.6467
            28  C1a C     9.8942  -16.1467
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1 #Up
            13   10  12 1 #Up
            14   12  13 1
            15   14  13 1 #Down
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   16  20 2
            23   18  21 1 #Up
            24    6  22 1 #Down
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   23  27 2
            30   24  28 1 #Up


entry: C13964
name: --- - Fosfomycin calcium - Calcium phosphomycin
formula: C3H5O4P. Ca
kcf:
ATOM        9
            1   Z   Ca   25.4800  -16.4500 #2+
            2   C1y C    30.5200  -15.2600
            3   C1y C    31.9200  -15.2600
            4   O2x O    31.2200  -14.0700
            5   P1b P    29.3300  -16.0300
            6   C1a C    33.1100  -16.0300
            7   O3b O    28.0700  -16.7300
            8   O0  O    28.6300  -14.7700 #-
            9   O0  O    30.0300  -17.2200 #-
BOND        8
            1     2   3 1
            2     3   4 1
            3     4   2 1
            4     2   5 1 #Up
            5     3   6 1 #Up
            6     5   7 2
            7     5   8 1
            8     5   9 1


entry: C13966
name: --- - Magnesium stearate
formula: (C18H35O2)2. Mg
kcf:
ATOM        41
            1   Z   Mg   20.9859  -18.7257 #2+
            2   O0  O    23.3645  -20.8904 #-
            3   C6a C    24.4218  -20.2800
            4   C1b C    25.6623  -20.8904
            5   C1b C    26.8416  -20.2800
            6   C1a C    28.5703  -20.8904
            7   O6a O    24.4218  -19.0593
            8   O0  O    23.4307  -17.3985 #-
            9   C6a C    24.4785  -16.7699
            10  C1b C    25.7358  -17.3985
            11  C1b C    26.9233  -16.7699
            12  C1a C    28.6696  -17.3985
            13  O6a O    24.4785  -15.5824
            14  C1b C    25.6623  -20.8904
            15  C1b C    26.8416  -20.2800
            16  C1b C    25.6623  -20.8904
            17  C1b C    26.8416  -20.2800
            18  C1b C    25.6623  -20.8904
            19  C1b C    26.8416  -20.2800
            20  C1b C    25.6623  -20.8904
            21  C1b C    26.8416  -20.2800
            22  C1b C    25.6623  -20.8904
            23  C1b C    26.8416  -20.2800
            24  C1b C    25.6623  -20.8904
            25  C1b C    26.8416  -20.2800
            26  C1b C    25.6623  -20.8904
            27  C1b C    26.8416  -20.2800
            28  C1b C    25.7358  -17.3985
            29  C1b C    26.9233  -16.7699
            30  C1b C    25.7358  -17.3985
            31  C1b C    26.9233  -16.7699
            32  C1b C    25.7358  -17.3985
            33  C1b C    26.9233  -16.7699
            34  C1b C    25.7358  -17.3985
            35  C1b C    26.9233  -16.7699
            36  C1b C    25.7358  -17.3985
            37  C1b C    26.9233  -16.7699
            38  C1b C    25.7358  -17.3985
            39  C1b C    26.9233  -16.7699
            40  C1b C    25.7358  -17.3985
            41  C1b C    26.9233  -16.7699
BOND        38
            1     2   3 1
            2     3   7 2
            3     8   9 1
            4     9  13 2
            5     3   4 1
            6     4   5 1
            7     5  14 1
            8    14  15 1
            9    15  16 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  22 1
            16   22  23 1
            17   23  24 1
            18   24  25 1
            19   25  26 1
            20   26  27 1
            21   27   6 1
            22    9  10 1
            23   10  11 1
            24   11  28 1
            25   28  29 1
            26   29  30 1
            27   30  31 1
            28   31  32 1
            29   32  33 1
            30   33  34 1
            31   34  35 1
            32   35  36 1
            33   36  37 1
            34   37  38 1
            35   38  39 1
            36   39  40 1
            37   40  41 1
            38   41  12 1


entry: C13967
name: --- - Carbenicillin sodium - Carbenicillin disodium
formula: C17H16N2O6S. 2Na
kcf:
ATOM        28
            1   C1y C    28.1055  -16.3351
            2   C5x C    28.1055  -17.7206
            3   N1y N    29.4910  -17.7206
            4   C1y C    29.4910  -16.3351
            5   C1y C    30.8073  -18.1362
            6   C1z C    31.6384  -17.0279
            7   S2x S    30.8073  -15.9195
            8   C1a C    32.6083  -17.9977
            9   C1a C    32.6083  -16.0580
            10  C6a C    31.2921  -19.5217
            11  O0  O    32.6775  -19.5217 #-
            12  O6a O    30.4608  -20.6302
            13  N1b N    26.9279  -15.6423
            14  C5a C    25.7502  -16.3351
            15  O5x O    26.9279  -18.4134
            16  O5a O    25.7502  -17.7206
            17  C1c C    24.5033  -15.6423
            18  C6a C    23.2914  -16.3689
            19  C8y C    24.4797  -14.2179
            20  O0  O    22.0498  -15.6791 #-
            21  O6a O    23.3148  -17.7722
            22  C8x C    25.7227  -13.4722
            23  C8x C    25.6990  -12.0505
            24  C8x C    24.4559  -11.3603
            25  C8x C    23.2128  -12.1059
            26  C8x C    23.2366  -13.5277
            27  Z   Na   20.1041  -15.7105 #+
            28  Z   Na   34.0900  -19.6000 #+
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   19  26 1


entry: C13968
name: --- - Cefamandole sodium
formula: C18H17N6O5S2. Na
kcf:
ATOM        32
            1   C1y C    27.2692  -14.8820
            2   N1y N    27.2692  -16.2803
            3   C2y C    28.4801  -16.9792
            4   C2y C    29.6909  -16.2803
            5   C1x C    29.6909  -14.8820
            6   S2x S    28.4801  -14.1828
            7   C1y C    25.8709  -14.8820
            8   C5x C    25.8709  -16.2803
            9   N1b N    24.6601  -14.1828
            10  C5a C    23.4491  -14.8820
            11  O5a O    23.4491  -16.2803
            12  O5x O    24.6601  -16.9792
            13  C1c C    22.2381  -14.1828
            14  C1b C    30.9204  -16.9904
            15  C6a C    28.4801  -18.3772
            16  O6a O    27.2524  -19.0862
            17  O0  O    29.6740  -19.0667 #-
            18  C8y C    21.0078  -14.8937
            19  C8x C    19.7984  -14.1953
            20  C8x C    18.5889  -14.8937
            21  C8x C    18.5889  -16.2902
            22  C8x C    19.7984  -16.9884
            23  C8x C    21.0078  -16.2902
            24  O1a O    22.2381  -12.7800
            25  S2a S    32.1363  -16.2887
            26  C8y C    33.3469  -16.9879
            27  N5x N    33.7838  -18.3140
            28  N5x N    35.1831  -18.3119
            29  N5x N    35.6134  -16.9806
            30  N4y N    34.4803  -16.1598
            31  C1a C    34.4776  -14.7513
            32  Z   Na   31.1889  -19.0917 #+
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1


entry: C13972
name: --- - Mupirocin calcium hydrate - Calcium mupirocin dihydrate
formula: 2H2O. (C26H43O9)2. Ca
kcf:
ATOM        73
            1   Z   Ca   40.4762  -15.2099 #2+
            2   C1y C    16.3132  -16.3287
            3   C1y C    16.3132  -17.7336
            4   C1x C    17.5267  -18.4324
            5   O2x O    18.7403  -17.7336
            6   C1y C    18.7403  -16.3287
            7   C1y C    17.5267  -15.6226
            8   C1y C    13.8916  -17.7407
            9   C1b C    15.1061  -18.4467
            10  O1a O    15.1008  -15.6333
            11  O1a O    17.5133  -14.2176
            12  C1b C    19.9492  -15.6226
            13  C2c C    21.1634  -16.3146
            14  C2b C    22.3778  -15.6157
            15  C7a C    23.5921  -16.3075
            16  O7a O    24.7995  -15.6085
            17  C1b C    26.0137  -16.3004
            18  C1b C    27.2281  -15.6014
            19  C1b C    28.4424  -16.2934
            20  C1b C    29.6566  -15.5945
            21  C1b C    30.8710  -16.2863
            22  C1b C    32.0854  -15.5874
            23  C1b C    33.2996  -16.2792
            24  C1b C    34.5069  -15.5802
            25  C6a C    35.7213  -16.2722
            26  O0  O    36.9357  -15.5662 #-
            27  C1a C    21.1665  -17.7195
            28  O7a O    23.5952  -17.7124
            29  O6a O    35.7274  -17.6772
            30  C1y C    12.6731  -18.4451
            31  C1c C    11.4562  -17.7378
            32  C1c C    10.2378  -18.4422
            33  C1a C     9.0209  -17.7349
            34  O2x O    13.9128  -19.0820
            35  O1a O    10.2361  -19.8472
            36  C1a C    11.4579  -16.3329
            37  O0  O    41.6296  -18.1825
            38  C1y C    16.3132  -16.3287
            39  O1a O    15.1008  -15.6333
            40  C1y C    16.3132  -17.7336
            41  C1b C    15.1061  -18.4467
            42  C1y C    13.8916  -17.7407
            43  O2x O    13.9128  -19.0820
            44  C1y C    12.6731  -18.4451
            45  C1c C    11.4562  -17.7378
            46  C1a C    11.4579  -16.3329
            47  C1c C    10.2378  -18.4422
            48  C1a C     9.0209  -17.7349
            49  O1a O    10.2361  -19.8472
            50  C1x C    17.5267  -18.4324
            51  O2x O    18.7403  -17.7336
            52  C1y C    18.7403  -16.3287
            53  C1y C    17.5267  -15.6226
            54  O1a O    17.5133  -14.2176
            55  C1b C    19.9492  -15.6226
            56  C2c C    21.1634  -16.3146
            57  C2b C    22.3778  -15.6157
            58  C7a C    23.5921  -16.3075
            59  O7a O    24.7995  -15.6085
            60  C1b C    26.0137  -16.3004
            61  C1b C    27.2281  -15.6014
            62  C1b C    28.4424  -16.2934
            63  C1b C    29.6566  -15.5945
            64  C1b C    30.8710  -16.2863
            65  C1b C    32.0854  -15.5874
            66  C1b C    33.2996  -16.2792
            67  C1b C    34.5069  -15.5802
            68  C6a C    35.7213  -16.2722
            69  O0  O    36.9357  -15.5662 #-
            70  O6a O    35.7274  -17.6772
            71  O7a O    23.5952  -17.7124
            72  C1a C    21.1665  -17.7195
            73  O0  O    41.6296  -18.1825
BOND        72
            1    32  33 1
            2     4   5 1
            3     8  34 1 #Up
            4    30  34 1 #Up
            5     5   6 1
            6    32  35 1 #Up
            7     6   7 1
            8    31  36 1 #Down
            9     8   9 1
            10    3   9 1 #Down
            11    2  10 1 #Up
            12    7  11 1 #Up
            13    6  12 1 #Down
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   13  27 1
            29   15  28 2
            30   25  29 2
            31    8  30 1
            32    2   3 1
            33   30  31 1
            34    2   7 1
            35   31  32 1
            36    3   4 1
            37   47  48 1
            38   50  51 1
            39   42  43 1 #Up
            40   44  43 1 #Up
            41   51  52 1
            42   47  49 1 #Up
            43   52  53 1
            44   45  46 1 #Down
            45   42  41 1
            46   40  41 1 #Down
            47   38  39 1 #Up
            48   53  54 1 #Up
            49   52  55 1 #Down
            50   55  56 1
            51   56  57 2
            52   57  58 1
            53   58  59 1
            54   59  60 1
            55   60  61 1
            56   61  62 1
            57   62  63 1
            58   63  64 1
            59   64  65 1
            60   65  66 1
            61   66  67 1
            62   67  68 1
            63   68  69 1
            64   56  72 1
            65   58  71 2
            66   68  70 2
            67   42  44 1
            68   38  40 1
            69   44  45 1
            70   38  53 1
            71   45  47 1
            72   40  50 1


entry: C13973
name: --- - Methicillin sodium - Meticillin sodium - Sodium methicillin monohydrate
formula: C17H19N2O6S. Na. H2O
kcf:
ATOM        28
            1   C1y C    26.9117  -15.5512
            2   C5x C    26.9117  -16.9469
            3   N1y N    28.3074  -16.9469
            4   C1y C    28.3074  -15.5512
            5   C1y C    29.6334  -17.3656
            6   C1z C    30.4709  -16.2490
            7   S2x S    29.6334  -15.1324
            8   C1a C    31.4479  -17.2261
            9   C1a C    31.4479  -15.2720
            10  C6a C    30.1219  -18.7615
            11  O0  O    31.5177  -18.7615 #-
            12  O6a O    29.2845  -19.8781
            13  N1b N    25.7253  -14.8533
            14  C5a C    24.5388  -15.5512
            15  O5x O    25.7253  -17.6448
            16  O5a O    24.5388  -16.9469
            17  C8y C    23.2826  -14.8533
            18  C8y C    23.2826  -13.4468
            19  C8x C    22.0646  -12.7435
            20  C8x C    20.8465  -13.4468
            21  C8x C    20.8465  -14.8533
            22  C8y C    22.0646  -15.5565
            23  O2a O    24.4834  -12.7536
            24  C1a C    24.4834  -11.3471
            25  O2a O    22.0645  -16.9778
            26  C1a C    20.8526  -17.6775
            27  Z   Na   33.1229  -18.8312 #+
            28  O0  O    33.4019  -20.6457
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   18  23 1
            26   23  24 1
            27   22  25 1
            28   25  26 1


entry: C13976
name: --- - Carfecillin sodium - Carbenicillin phenyl sodium
formula: C23H21N2O6S. Na
kcf:
ATOM        33
            1   C1y C    28.8492  -16.2573
            2   C5x C    28.8492  -17.6614
            3   N1y N    30.2534  -17.6614
            4   C1y C    30.2534  -16.2573
            5   C1y C    31.5888  -18.0954
            6   C1z C    32.4140  -16.9594
            7   S2x S    31.5888  -15.8233
            8   C1a C    33.4068  -17.9523
            9   C1a C    33.4068  -15.9665
            10  C6a C    32.0189  -19.4190
            11  O0  O    33.4229  -19.4190 #-
            12  O6a O    31.1909  -20.5584
            13  N1b N    27.6360  -15.5569
            14  C5a C    26.4228  -16.2573
            15  O5x O    27.6360  -18.3618
            16  C1c C    25.1930  -15.5472
            17  C7a C    23.9939  -16.2397
            18  O5a O    26.4227  -17.6517
            19  O7a O    22.8074  -15.5546
            20  O7a O    23.9937  -17.6515
            21  C8y C    21.6145  -16.2434
            22  C8y C    25.1930  -14.1498
            23  C8x C    26.4215  -13.4405
            24  C8x C    26.4214  -12.0396
            25  C8x C    25.2082  -11.3393
            26  C8x C    23.9797  -12.0487
            27  C8x C    23.9798  -13.4495
            28  C8x C    20.4247  -15.5565
            29  C8x C    19.2115  -16.2569
            30  C8x C    19.2115  -17.6577
            31  C8x C    20.4013  -18.3446
            32  C8x C    21.6145  -17.6442
            33  Z   Na   35.0002  -19.4601 #+
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 1
            18   16  17 1
            19   14  18 2
            20   17  19 1
            21   17  20 2
            22   19  21 1
            23   16  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   21  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   21  32 1


entry: C13978
name: --- - Talampicillin hydrochloride
formula: C24H23N3O6S. HCl
kcf:
ATOM        35
            1   C1y C    25.9982  -12.9981
            2   C5x C    25.9982  -14.3963
            3   N1y N    27.3964  -14.3963
            4   C1y C    27.3964  -12.9981
            5   C1y C    28.7248  -14.8158
            6   C1z C    29.5637  -13.6972
            7   S2x S    28.7248  -12.5786
            8   C1a C    30.5425  -14.6760
            9   C1a C    30.5425  -12.7184
            10  C7a C    29.2141  -16.1441
            11  O7a O    30.6124  -16.1441
            12  O7a O    28.3752  -17.3326
            13  N1b N    24.8097  -12.2990
            14  C5a C    23.6212  -12.9981
            15  O5x O    24.8097  -15.0954
            16  O5a O    23.6212  -14.3963
            17  C1c C    22.3628  -12.2990
            18  C8y C    21.1743  -12.9981
            19  N1a N    22.3628  -10.9007
            20  C8x C    19.9858  -12.2990
            21  C8x C    18.7273  -12.9981
            22  C8x C    18.7273  -14.3963
            23  C8x C    19.9858  -15.0954
            24  C8x C    21.1743  -14.3963
            25  C1y C    31.3115  -17.4025
            26  C8y C    32.7097  -17.4025
            27  O7x O    30.8920  -18.7309
            28  C7x C    32.0106  -19.5698
            29  C8y C    33.1292  -18.7309
            30  O7x O    32.0106  -20.9681
            31  C8x C    34.4944  -19.0329
            32  C8x C    35.4386  -18.0016
            33  C8x C    35.0191  -16.6733
            34  C8x C    33.6540  -16.3712
            35  X   Cl   34.5275  -13.8370
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   11  25 1
            28   25  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   26  29 1
            33   28  30 2
            34   29  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   26  34 2


entry: C13980
name: --- - Hetacillin potassium
formula: C19H22N3O4S. K
kcf:
ATOM        28
            1   C1y C    27.5800  -15.5697
            2   C5x C    27.5800  -16.9415
            3   N1y N    28.9517  -16.9415
            4   C1y C    28.9517  -15.5697
            5   C1y C    30.2548  -17.3528
            6   C1z C    31.0776  -16.2554
            7   S2x S    30.2548  -15.1581
            8   C1a C    32.0379  -17.2156
            9   C1a C    32.0379  -15.2953
            10  C6a C    30.7348  -18.6559
            11  O0  O    32.1064  -18.6559 #-
            12  O6a O    29.9117  -19.7531
            13  N1y N    26.4141  -14.8838
            14  C5x C    25.2482  -15.5697
            15  O5x O    26.4141  -17.6272
            16  O5x O    25.2482  -16.9415
            17  C1y C    24.0575  -14.8886
            18  C8y C    22.8933  -15.5674
            19  N1x N    24.0575  -13.5204
            20  C8x C    21.7083  -14.8833
            21  C8x C    20.5236  -15.5674
            22  C8x C    20.5236  -16.9357
            23  C8x C    21.7083  -17.6198
            24  C8x C    22.8933  -16.9357
            25  C1z C    26.4136  -13.4899
            26  C1a C    27.3843  -12.5059
            27  C1a C    25.8814  -12.2399
            28  Z   K    33.6803  -18.6843 #+
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   13  25 1
            28   19  25 1
            29   25  26 1
            30   25  27 1


entry: C13993
name: --- - Ciprofloxacin hydrochloride - Ciprofloxacin hydrochloride monohydrate
formula: C17H18FN3O3. HCl. H2O
kcf:
ATOM        26
            1   C8y C    19.2710  -16.2577
            2   N4y N    20.5324  -16.9585
            3   C8y C    19.2710  -14.8562
            4   C8x C    18.0797  -16.9585
            5   C1y C    20.5324  -18.3600
            6   C8x C    21.6536  -16.2577
            7   C8y C    20.4623  -14.1554
            8   C8x C    18.0096  -14.1554
            9   C8y C    16.8884  -16.2577
            10  C1x C    21.2331  -19.6214
            11  C1x C    19.8316  -19.6214
            12  C8y C    21.6536  -14.8562
            13  O5x O    20.4623  -12.7539
            14  C8y C    16.8884  -14.8562
            15  C6a C    22.9150  -14.1554
            16  X   F    15.6270  -14.1554
            17  O6a O    24.1063  -14.8562
            18  O6a O    22.9150  -12.7539
            19  N1y N    15.6270  -17.0286
            20  C1x C    14.4357  -16.3278
            21  C1x C    13.2444  -17.0286
            22  N1x N    13.2444  -18.4301
            23  C1x C    14.4357  -19.1308
            24  C1x C    15.6270  -18.3600
            25  X   Cl   27.8904  -15.4168
            26  O0  O    31.0438  -15.4168
BOND        27
            1     3   7 1
            2     3   8 1
            3     4   9 2
            4     5  10 1
            5     5  11 1
            6     6  12 2
            7     7  13 2
            8     8  14 2
            9    12  15 1
            10   14  16 1
            11   15  17 1
            12   15  18 2
            13    7  12 1
            14    9  14 1
            15   10  11 1
            16    9  19 1
            17    1   2 1
            18    1   3 2
            19    1   4 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  19 1
            26    2   5 1
            27    2   6 1


entry: C14001
name: --- - Sulbactam sodium
formula: C8H10NO5S. Na
kcf:
ATOM        16
            1   C1x C    24.4911  -14.6998
            2   C5x C    24.4911  -16.1007
            3   N1y N    25.8922  -16.1007
            4   C1y C    25.8922  -14.6998
            5   C1y C    27.2243  -16.5336
            6   C1z C    28.0477  -15.4003
            7   S2x S    27.2243  -14.2669
            8   C1a C    29.0382  -16.3908
            9   C1a C    29.0382  -14.4097
            10  C6a C    27.6533  -17.8541
            11  O0  O    29.0543  -17.8541 #-
            12  O6a O    26.8275  -18.9908
            13  O3c O    26.8625  -12.9166
            14  O3c O    28.2129  -13.2784
            15  O5x O    23.2787  -16.8007
            16  Z   Na   30.9676  -17.9716 #+
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    7  13 2
            15    7  14 2
            16    2  15 2


entry: C14002
name: --- - Lincomycin hydrochloride - Lincomycin hydrochloride monohydrate
formula: C18H34N2O6S. H2O. HCl
kcf:
ATOM        29
            1   X   Cl   42.1788  -19.2835
            2   O0  O    45.2424  -19.2835
            3   C1y C    33.9629  -17.5770
            4   C1c C    32.7631  -16.8814
            5   O2x O    35.1800  -16.8814
            6   C1y C    33.9629  -18.9680
            7   N1b N    31.5575  -17.5770
            8   C1c C    32.7515  -15.2123
            9   C1y C    36.3798  -17.5770
            10  C1y C    35.1800  -19.6636
            11  O1a O    32.7631  -19.6693
            12  C5a C    30.3463  -16.8873
            13  C1a C    33.9456  -14.5051
            14  O1a O    31.5400  -14.5226
            15  C1y C    36.3798  -18.9680
            16  S2a S    37.5913  -16.8814
            17  O1a O    35.1800  -21.0663
            18  C1y C    29.1348  -17.5770
            19  O5a O    30.3463  -15.4962
            20  O1a O    37.5913  -19.6636
            21  C1a C    38.7969  -17.5770
            22  C1x C    29.5637  -18.8928
            23  N1y N    27.7553  -17.5770
            24  C1y C    28.4449  -19.7041
            25  C1x C    27.3322  -18.8928
            26  C1a C    26.9380  -16.4583
            27  C1b C    28.4449  -21.0895
            28  C1b C    27.2395  -21.7735
            29  C1a C    26.0339  -21.0779
BOND        28
            1     3   4 1
            2     3   5 1
            3     3   6 1
            4     4   7 1 #Down
            5     4   8 1
            6     5   9 1
            7     6  10 1
            8     6  11 1 #Up
            9     7  12 1
            10    8  13 1
            11    8  14 1 #Down
            12    9  15 1
            13    9  16 1 #Down
            14   10  17 1 #Up
            15   18  12 1 #Down
            16   12  19 2
            17   15  20 1 #Down
            18   16  21 1
            19   18  22 1
            20   18  23 1
            21   22  24 1
            22   23  25 1
            23   23  26 1
            24   24  27 1 #Up
            25   27  28 1
            26   28  29 1
            27   10  15 1
            28   24  25 1


entry: C14004
name: --- - Ropivacaine hydrochloride
formula: C17H26N2O. HCl
kcf:
ATOM        21
            1   C1y C    17.8024  -13.5878
            2   N1y N    17.8375  -14.9700
            3   C5a C    16.5717  -12.8702
            4   C1x C    19.0388  -12.8877
            5   C1x C    19.0214  -15.7400
            6   C1b C    16.5658  -15.6991
            7   N1b N    15.3468  -13.5878
            8   O5a O    16.5601  -11.7912
            9   C1x C    20.2696  -13.6052
            10  C1x C    20.2639  -15.0284
            11  C1b C    15.3702  -14.9875
            12  C8y C    14.1102  -12.8761
            13  C1a C    14.1452  -15.6816
            14  C8y C    12.8796  -13.5935
            15  C8y C    14.1102  -11.4530
            16  C8x C    11.6431  -12.8761
            17  C1a C    12.8911  -14.9176
            18  C8x C    12.8796  -10.7414
            19  C1a C    15.3352  -10.7414
            20  C8x C    11.6431  -11.4530
            21  X   Cl   22.9108  -13.2722
BOND        21
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 2
            18   15  19 1
            19   16  20 2
            20    9  10 1
            21   18  20 1


entry: C14005
name: --- - Cefazolin sodium hydrate
formula: C13H16N9O4S3. 5H2O. Na
kcf:
ATOM        35
            1   C1y C    26.5187  -14.5749
            2   N1y N    26.5187  -15.9706
            3   C2y C    27.7276  -16.6683
            4   C2y C    28.9363  -15.9706
            5   C1x C    28.9363  -14.5749
            6   S2x S    27.7276  -13.8770
            7   C1y C    25.1229  -14.5749
            8   C5x C    25.1229  -15.9706
            9   N1b N    23.9143  -13.8770
            10  C5a C    22.7054  -14.5749
            11  O5a O    22.7054  -15.9706
            12  O5x O    23.9143  -16.6683
            13  C1b C    21.4966  -13.8770
            14  C1b C    30.1635  -16.6795
            15  C6a C    27.7276  -18.0639
            16  O6a O    26.5019  -18.7716
            17  O0  O    28.9193  -18.7521 #-
            18  N1y N    20.2685  -14.5865
            19  S2a S    31.3771  -15.9790
            20  C8y C    32.5855  -16.6770
            21  N5x N    33.0093  -18.0051
            22  N5x N    34.4060  -18.0165
            23  N4y N    34.8484  -16.6917
            24  S2x S    33.7252  -15.8615
            25  C1a C    36.2444  -16.6729
            26  C1x C    19.1169  -13.7756
            27  N2x N    17.9853  -14.6205
            28  N2x N    18.4390  -15.9579
            29  N2x N    19.8511  -15.9398
            30  Z   Na   30.3794  -18.6897 #+
            31  O0  O    34.0900  -14.0700
            32  O0  O    34.0900  -14.0700
            33  O0  O    34.0900  -14.0700
            34  O0  O    34.0900  -14.0700
            35  O0  O    34.0900  -14.0700
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   23  25 1
            28   18  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   18  29 2


entry: C14007
name: --- - Cefotetan disodium - Cefotetan sodium
formula: C17H15N7O8S4. 2Na
kcf:
ATOM        38
            1   C1y C    28.1691  -16.1553
            2   N1y N    28.1691  -17.5268
            3   C2y C    29.3569  -18.2124
            4   C2y C    30.5448  -17.5268
            5   C1x C    30.5448  -16.1553
            6   S2x S    29.3569  -15.4695
            7   C1z C    26.7975  -16.1553
            8   C5x C    26.7975  -17.5268
            9   N1b N    25.6099  -15.4695
            10  C5a C    24.4221  -16.1553
            11  O5a O    24.4221  -17.5268
            12  O5x O    25.6099  -18.2124
            13  C1y C    23.2343  -15.4695
            14  C1b C    31.7506  -18.2235
            15  C6a C    29.3569  -19.5839
            16  O6a O    28.1526  -20.2793
            17  O0  O    30.5280  -20.2600 #-
            18  S2a S    32.9431  -17.5350
            19  C8y C    34.1306  -18.2209
            20  N5x N    34.5965  -19.5098
            21  N5x N    35.9683  -19.5379
            22  N5x N    36.3529  -18.1506
            23  N4y N    35.2184  -17.3780
            24  O2a O    26.7975  -13.9603
            25  C1a C    27.9827  -13.2759
            26  C1a C    35.2184  -15.9813
            27  S2x S    22.8747  -14.1270
            28  C2y C    21.5322  -14.4866
            29  S2x S    21.8918  -15.8291
            30  C2c C    20.3013  -13.7754
            31  C5a C    19.0884  -14.4752
            32  C6a C    20.3019  -12.3938
            33  N1a N    17.9092  -13.7940
            34  O5a O    19.0875  -15.8952
            35  O0  O    21.5233  -11.6895 #-
            36  O6a O    19.0971  -11.6976
            37  Z   Na   22.9874  -11.7040 #+
            38  Z   Na   32.0282  -20.2542 #+
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   19  23 1
            26    7  24 1 #Down
            27   24  25 1
            28   23  26 1
            29   13  27 1
            30   27  28 1
            31   28  29 1
            32   13  29 1
            33   28  30 2
            34   30  31 1
            35   30  32 1
            36   31  33 1
            37   31  34 2
            38   32  35 1
            39   32  36 2


entry: C14010
name: --- - Sodium cloxacillin monohydrate - Cloxacillin sodium
formula: C19H17ClN3O5S. Na. H2O
kcf:
ATOM        31
            1   C1y C    27.5667  -14.8899
            2   C5x C    27.5667  -16.2792
            3   N1y N    28.9560  -16.2792
            4   C1y C    28.9560  -14.8899
            5   C1y C    30.2759  -16.6960
            6   C1z C    31.1096  -15.5845
            7   S2x S    30.2759  -14.4731
            8   C1a C    32.0821  -16.5571
            9   C1a C    32.0821  -14.6120
            10  C6a C    30.7622  -18.0854
            11  O0  O    32.1515  -18.0854 #-
            12  O6a O    29.9286  -19.1969
            13  N1b N    26.3858  -14.1952
            14  C5a C    25.2048  -14.8899
            15  O5x O    26.3858  -16.9739
            16  O5a O    25.2048  -16.2792
            17  C8y C    23.9544  -14.1952
            18  C8y C    23.9544  -12.8059
            19  O2x O    22.6330  -12.3765
            20  N5x N    21.8164  -13.5005
            21  C8y C    22.6330  -14.6246
            22  C1a C    25.0784  -11.9892
            23  C8y C    22.6330  -16.0504
            24  C8y C    21.3820  -16.7729
            25  C8x C    21.3822  -18.1987
            26  C8x C    22.6171  -18.9114
            27  C8x C    23.8680  -18.1889
            28  C8x C    23.8678  -16.7631
            29  X   Cl   20.1520  -16.0629
            30  Z   Na   33.7493  -18.1548 #+
            31  O0  O    34.0271  -19.9610
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   18  22 1
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   24  29 1


entry: C14011
name: --- - Cefoselis sulfate - FK 037
formula: C19H22N8O6S2. H2SO4
kcf:
ATOM        40
            1   S4a S    37.0697  -17.0635
            2   O3c O    37.0697  -15.6615
            3   O3c O    37.0697  -18.4655
            4   O1d O    38.4717  -17.0635
            5   O1d O    35.6677  -17.0635
            6   C1y C    24.6435  -15.2617
            7   N1y N    24.6435  -16.6619
            8   C2y C    25.8337  -17.3621
            9   C2y C    27.0240  -16.6619
            10  C1x C    27.0240  -15.2617
            11  S2x S    25.8337  -14.5615
            12  C1y C    23.2432  -15.2617
            13  C5x C    23.2432  -16.6619
            14  N1b N    21.9829  -14.5615
            15  C5a C    20.7927  -15.2617
            16  O5a O    20.7927  -16.6619
            17  O5x O    21.9829  -17.3621
            18  C2c C    19.6024  -14.5615
            19  C1b C    28.2843  -17.3621
            20  C8y C    18.3421  -15.2617
            21  N4y N    29.4746  -16.6619
            22  C8x C    17.2919  -14.4214
            23  S2x S    16.1017  -15.1916
            24  C8y C    16.5218  -16.5919
            25  N5x N    17.9220  -16.5919
            26  N2b N    19.6024  -13.1611
            27  O2a O    18.4121  -12.4610
            28  C1a C    17.2218  -13.0911
            29  C6a C    25.8337  -18.7624
            30  O6a O    27.0240  -19.4626
            31  O6a O    24.5735  -19.4626
            32  N1a N    15.6816  -17.7121
            33  N4y N    30.6247  -17.4651
            34  C8y C    31.7450  -16.6222
            35  C8x C    31.2896  -15.2962
            36  C8x C    29.8878  -15.3196
            37  N2a N    33.0790  -17.0310
            38  C1b C    30.5794  -18.8602
            39  C1b C    31.7816  -19.5265
            40  O1a O    32.9877  -18.8016
BOND        42
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    6  12 1
            12   12  13 1
            13    7  13 1
            14   12  14 1 #Up
            15   14  15 1
            16   15  16 2
            17   13  17 2
            18   15  18 1
            19    9  19 1
            20   18  20 1
            21   19  21 1
            22   20  22 2
            23   22  23 1
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   18  26 2
            28   26  27 1
            29   27  28 1
            30    8  29 1
            31   29  30 1
            32   29  31 2
            33   24  32 1
            34   21  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 2
            38   21  36 1
            39   34  37 2
            40   33  38 1
            41   38  39 1
            42   39  40 1


entry: C14015
name: --- - Diphenhydramine salicylate
formula: C17H21NO. C7H6O3
kcf:
ATOM        29
            1   C8y C    34.9974  -15.6793
            2   C8y C    36.2103  -16.3790
            3   C8x C    33.7845  -16.3790
            4   C6a C    34.9974  -14.2797
            5   C8x C    36.2103  -17.7785
            6   O1a O    37.4231  -15.6793
            7   C8x C    33.7845  -17.7785
            8   O6a O    36.2103  -13.5800
            9   O6a O    33.7845  -13.5800
            10  C8x C    34.9974  -18.4782
            11  C1c C    26.4146  -15.7455
            12  C8y C    25.2038  -16.4498
            13  C8y C    27.6313  -16.4498
            14  O2a O    26.4205  -14.3483
            15  C8x C    25.2038  -17.8529
            16  C8x C    23.9929  -15.7455
            17  C8x C    27.6256  -17.8529
            18  C8x C    28.8363  -15.7455
            19  C1b C    27.6313  -13.6439
            20  C8x C    23.9929  -18.5455
            21  C8x C    22.7761  -16.4498
            22  C8x C    28.8363  -18.5455
            23  C8x C    30.0530  -16.4498
            24  C8x C    22.7761  -17.8529
            25  C8x C    30.0471  -17.8529
            26  C1b C    28.8672  -14.3549
            27  N1c N    30.0637  -13.6615
            28  C1a C    31.2530  -14.3456
            29  C1a C    30.0615  -12.2526
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  10 2
            11   15  20 2
            12   16  21 1
            13   17  22 1
            14   18  23 2
            15   20  24 1
            16   22  25 2
            17   21  24 2
            18   23  25 1
            19   11  12 1
            20   11  13 1
            21   11  14 1
            22   12  15 1
            23   12  16 2
            24   13  17 2
            25   13  18 1
            26   14  19 1
            27   19  26 1
            28   26  27 1
            29   27  28 1
            30   27  29 1


entry: C14021
name: --- - Ticarcillin disodium - Aerugipen
formula: C15H14N2O6S2. 2Na
kcf:
ATOM        27
            1   C1y C    28.0863  -16.0194
            2   C5x C    28.0863  -17.4077
            3   N1y N    29.4747  -17.4077
            4   C1y C    29.4747  -16.0194
            5   C1y C    30.7938  -17.8241
            6   C1z C    31.6266  -16.7136
            7   S2x S    30.7938  -15.6029
            8   C1a C    32.5985  -17.6854
            9   C1a C    32.5985  -15.7417
            10  C6a C    31.2796  -19.2126
            11  O0  O    32.6679  -19.2126 #-
            12  O6a O    30.4465  -20.3234
            13  N1b N    26.9062  -15.3251
            14  C5a C    25.7260  -16.0194
            15  O5x O    26.9062  -18.1019
            16  O5a O    25.7260  -17.4077
            17  C1c C    24.4765  -15.3251
            18  C6a C    23.2621  -16.0532
            19  C8y C    24.5229  -13.8977
            20  O0  O    22.0179  -15.3620 #-
            21  O6a O    23.2155  -17.4594
            22  C8x C    25.6608  -13.0417
            23  C8x C    25.1983  -11.6950
            24  S2x S    23.7746  -11.7187
            25  C8x C    23.3571  -13.0800
            26  Z   Na   20.0681  -15.3935 #+
            27  Z   Na   34.0833  -19.2910 #+
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   19  25 2


entry: C14029
name: --- - Trimipramine maleate
formula: C20H26N2. C4H4O4
kcf:
ATOM        30
            1   N1y N    21.6439  -17.6437
            2   C8y C    23.0018  -17.6436
            3   C8y C    20.8947  -16.8477
            4   C1b C    21.6439  -19.0484
            5   C8y C    23.9851  -16.6605
            6   C8x C    23.3764  -18.9080
            7   C8y C    20.8947  -15.4899
            8   C8x C    19.7241  -17.5032
            9   C1c C    20.3797  -19.7976
            10  C1x C    23.9851  -15.4899
            11  C8x C    25.2493  -17.0350
            12  C8x C    24.6875  -19.2826
            13  C1x C    22.4399  -14.5533
            14  C8x C    19.7241  -14.7874
            15  C8x C    18.5534  -16.8477
            16  C1b C    19.1154  -19.0484
            17  C1a C    20.3797  -21.2492
            18  C8x C    25.6239  -18.2993
            19  C8x C    18.5535  -15.4899
            20  N1c N    17.8980  -19.7976
            21  C1a C    16.6338  -19.0484
            22  C1a C    17.8980  -21.2492
            23  C6a C    32.7894  -19.1655
            24  C2b C    32.1334  -17.9942
            25  O6a O    32.1334  -20.3369
            26  O6a O    34.1482  -19.1655
            27  C2b C    30.4934  -17.9942
            28  C6a C    29.7907  -19.1655
            29  O6a O    28.3850  -19.1655
            30  O6a O    30.4934  -20.3369
BOND        31
            1     3   8 1
            2     4   9 1
            3     5  10 1
            4     5  11 1
            5     6  12 2
            6     7  13 1
            7     7  14 1
            8     8  15 2
            9     9  16 1
            10    9  17 1
            11   11  18 2
            12   14  19 2
            13   16  20 1
            14   20  21 1
            15   20  22 1
            16   10  13 1
            17   12  18 1
            18   15  19 1
            19    1   2 1
            20    1   3 1
            21    1   4 1
            22    2   5 2
            23    2   6 1
            24    3   7 2
            25   23  24 1
            26   23  25 1
            27   23  26 2
            28   24  27 2
            29   27  28 1
            30   28  29 1
            31   28  30 2


entry: C14034
name: --- - Piperacillin - Piperacillin anhydrous
formula: C23H27N5O7S
kcf:
ATOM        36
            1   C1y C    30.0747  -16.2524
            2   C5x C    30.0747  -17.6518
            3   N1y N    31.4741  -17.6518
            4   C1y C    31.4741  -16.2524
            5   C1y C    32.8037  -18.0716
            6   C1z C    33.6432  -16.9522
            7   S2x S    32.8037  -15.8327
            8   C1a C    34.6228  -17.9317
            9   C1a C    34.6228  -15.9725
            10  C6a C    33.2934  -19.4709
            11  O6a O    34.6927  -19.4709
            12  O6a O    32.4538  -20.5904
            13  N1b N    28.8853  -15.5528
            14  C5a C    27.6959  -16.2524
            15  O5x O    28.8853  -18.3515
            16  O5a O    27.6959  -17.6518
            17  C1c C    26.4365  -15.5528
            18  C8y C    26.4365  -14.1533
            19  C8x C    27.6959  -13.4537
            20  C8x C    27.6959  -12.0543
            21  C8x C    26.4365  -11.3545
            22  C8x C    25.2469  -12.0543
            23  C8x C    25.2469  -13.4537
            24  N1b N    25.2469  -16.2524
            25  C5a C    24.0575  -15.5528
            26  O5a O    24.0575  -14.1533
            27  N1y N    22.8124  -16.2645
            28  C5x C    21.5974  -15.5630
            29  C5x C    20.3823  -16.2645
            30  N1y N    20.3823  -17.6675
            31  C1x C    21.5974  -18.3690
            32  C1x C    22.8124  -17.6675
            33  C1b C    19.1652  -18.3701
            34  C1a C    17.9849  -17.6886
            35  O5x O    19.1841  -15.5728
            36  O5x O    21.5972  -14.1819
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   17  24 1 #Up
            28   25  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   30  33 1
            37   33  34 1
            38   29  35 2
            39   28  36 2


entry: C14039
name: --- - 1,1-Dichloroethylene - Vinylidene chloride
formula: C2H2Cl2
kcf:
ATOM        4
            1   X   Cl   12.7400   -9.9400
            2   C2c C    13.9524  -10.6400
            3   C2a C    15.1655   -9.9396
            4   X   Cl   13.9524  -12.0400
BOND        3
            1     1   2 1
            2     2   3 2
            3     2   4 1


entry: C14040
name: --- - 1-Nitronaphthalene
formula: C10H7NO2
kcf:
ATOM        13
            1   C8x C    12.5533  -12.8800
            2   C8x C    12.5533  -14.2800
            3   C8x C    13.7658  -14.9800
            4   C8y C    14.9782  -14.2800
            5   C8y C    14.9782  -12.8800
            6   C8y C    13.7658  -12.1800
            7   C8x C    16.1906  -14.9800
            8   C8x C    17.4031  -14.2800
            9   C8x C    17.4031  -12.8800
            10  C8x C    16.1906  -12.1800
            11  N2b N    13.7658  -10.7800 #+
            12  O0  O    14.9789  -10.0796 #-
            13  O3a O    12.5540  -10.0804
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13   11  12 1
            14   11  13 2


