# compounds

entry: C14043
name: --- - ML-236C
formula: C18H26O3
kcf:
ATOM        21
            1   C1x C    16.5667  -18.7133
            2   C1x C    16.5667  -20.1133
            3   C2x C    17.7791  -20.8133
            4   C2y C    18.9915  -20.1133
            5   C1y C    18.9915  -18.7133
            6   C1x C    17.7791  -18.0133
            7   C2x C    20.2040  -20.8133
            8   C2x C    21.4164  -20.1133
            9   C1y C    21.4164  -18.7133
            10  C1y C    20.2040  -18.0133
            11  C1a C    22.6315  -18.0118
            12  C1b C    20.2040  -16.6133
            13  C1b C    21.4184  -15.9122
            14  C1y C    21.4200  -14.5133
            15  O7x O    22.6332  -13.8147
            16  C7x C    22.6348  -12.4147
            17  C1x C    21.4231  -11.7133
            18  C1y C    20.2099  -12.4120
            19  C1x C    20.2084  -13.8120
            20  O7x O    23.8475  -11.7164
            21  O1a O    18.9964  -11.7095
BOND        23
            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


entry: C14044
name: --- - C25-Allenic-apo-aldehyde
formula: C25H34O3
kcf:
ATOM        28
            1   C4a C    13.1133   -8.4933
            2   C2c C    13.1133   -9.8933
            3   C2b C    14.3267  -10.5933
            4   C2b C    14.3267  -11.9933
            5   C2b C    15.5400  -12.6933
            6   C2b C    15.5400  -14.0933
            7   C2c C    16.7533  -14.7933
            8   C2b C    16.7533  -16.1933
            9   C2b C    17.9667  -16.8933
            10  C2b C    17.9667  -18.2933
            11  C2c C    19.1800  -18.9933
            12  C2b C    19.1800  -20.3933
            13  C0  C    20.3933  -21.0933
            14  C1a C    11.9000  -10.5933
            15  C1a C    17.9667  -14.0933
            16  C1a C    20.3933  -18.2933
            17  C2y C    21.6067  -21.7933
            18  C1z C    21.6067  -23.1933
            19  C1x C    22.8200  -23.8933
            20  C1y C    24.0333  -23.1933
            21  C1x C    24.0333  -21.7933
            22  C1z C    22.8200  -21.0933
            23  O1a O    25.2467  -23.8933
            24  C1a C    22.1200  -19.8800
            25  C1a C    21.2333  -24.5467
            26  C1a C    23.5200  -19.8800
            27  O1a O    20.2533  -23.5667
            28  O4a O    11.9000   -7.7933
BOND        28
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    2  14 1
            14    7  15 1
            15   11  16 1
            16   13  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   17  22 1
            23   20  23 1 #Down
            24   22  24 1 #Down
            25   18  25 1 #Down
            26   22  26 1 #Up
            27   18  27 1 #Up
            28    1  28 2


entry: C14045
name: --- - C25-Epoxy-apo-aldehyde
formula: C25H34O3
kcf:
ATOM        28
            1   C4a C    18.4798   -9.1503
            2   C2c C    18.4797  -10.5506
            3   C2b C    19.6921  -11.2507
            4   C2b C    19.6920  -12.6510
            5   C2b C    20.9045  -13.3512
            6   C2b C    20.9043  -14.7514
            7   C2c C    22.1170  -15.4517
            8   C2b C    22.1168  -16.8519
            9   C2b C    23.3293  -17.5521
            10  C2b C    23.3292  -18.9522
            11  C2c C    24.5417  -19.6525
            12  C2b C    24.5441  -21.0452
            13  C2b C    25.7573  -21.7451
            14  C1z C    25.7543  -23.1404
            15  C1z C    24.5406  -23.8377
            16  C1x C    24.5375  -25.2372
            17  C1y C    25.7480  -25.9396
            18  C1x C    26.9619  -25.2423
            19  C1z C    26.9649  -23.8428
            20  C1a C    17.2678  -11.2500
            21  C1a C    23.3315  -14.7506
            22  C1a C    25.7574  -18.9493
            23  O1a O    25.7450  -27.3358
            24  C1a C    23.3264  -24.5368
            25  O2x O    24.5393  -22.4375
            26  C1a C    27.3423  -22.4894
            27  C1a C    28.3689  -23.8427
            28  O4a O    17.2667   -8.4467
BOND        29
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            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   14  19 1
            20    2  20 1
            21    7  21 1
            22   11  22 1
            23   17  23 1 #Down
            24   15  24 1 #Down
            25   15  25 1 #Up
            26   14  25 1 #Up
            27   19  26 1 #Down
            28   19  27 1 #Up
            29    1  28 2


entry: C14053
name: --- - 9,10-Dihydroergocornine methanesulfonate
formula: C31H41N5O5. CH4SO3
kcf:
ATOM        46
            1   C1z C    21.1636  -14.5174
            2   N1y N    21.1636  -15.8139
            3   C1y C    22.2748  -13.8228
            4   O2x O    20.0060  -13.8228
            5   O1a O    21.0472  -12.7546
            6   C1y C    22.2748  -16.4621
            7   C5x C    18.8484  -15.8139
            8   N1y N    23.4324  -14.5174
            9   C1x C    22.2748  -12.5263
            10  C1z C    18.8484  -14.5174
            11  C5x C    23.4324  -15.7676
            12  C1c C    22.2748  -17.8049
            13  O5x O    17.9224  -16.7400
            14  C1x C    24.5437  -13.8691
            15  C1x C    24.5437  -12.5263
            16  N1b N    17.1815  -13.7765
            17  C1c C    18.8484  -12.1720
            18  O5x O    24.5437  -16.4621
            19  C1a C    23.3861  -18.4531
            20  C5a C    15.6998  -14.4710
            21  C1y C    15.6998  -15.8139
            22  O5a O    14.5422  -13.8228
            23  C1x C    14.5422  -16.4621
            24  C1x C    16.8110  -16.4621
            25  C1y C    14.5422  -17.7586
            26  N1y N    16.8110  -17.7586
            27  C8y C    13.4309  -18.4068
            28  C1y C    15.6998  -18.4531
            29  C1a C    17.9686  -18.4531
            30  C8y C    13.4309  -19.7497
            31  C8x C    12.2734  -17.7586
            32  C1x C    15.6998  -19.7497
            33  C8y C    14.5422  -20.3979
            34  C8y C    12.2734  -20.3979
            35  C8x C    11.1621  -18.4068
            36  C8x C    14.5422  -21.6944
            37  N4x N    12.2734  -21.6944
            38  C8x C    11.1621  -19.7497
            39  C1a C    20.0523  -11.4775
            40  C1a C    17.6445  -11.4775
            41  C1a C    21.0819  -18.4900
            42  S4a S    31.0683  -16.5714
            43  C1a C    29.6678  -16.5714
            44  O1d O    32.4688  -16.5714
            45  O3c O    31.0683  -15.1710
            46  O3c O    31.0683  -17.9719
BOND        51
            1     4  10 1
            2     6  11 1
            3     6  12 1 #Down
            4     7  13 2
            5     8  14 1
            6     9  15 1
            7    10  16 1
            8    10  17 1 #Up
            9    11  18 2
            10   12  19 1
            11   16  20 1
            12   21  20 1 #Up
            13   20  22 2
            14   21  23 1
            15   21  24 1
            16   23  25 1
            17   24  26 1
            18   25  27 1
            19   25  28 1
            20   26  29 1
            21   27  30 1
            22   27  31 2
            23   28  32 1
            24   30  33 1
            25   30  34 2
            26   31  35 1
            27   33  36 2
            28   34  37 1
            29   34  38 1
            30    7  10 1
            31    8  11 1
            32   14  15 1
            33   26  28 1
            34   32  33 1
            35   35  38 2
            36   36  37 1
            37   17  39 1
            38   17  40 1
            39    1   2 1
            40    1   3 1
            41    1   4 1
            42    1   5 1 #Down
            43    2   6 1
            44    2   7 1
            45    3   8 1
            46    3   9 1
            47   12  41 1
            48   42  43 1
            49   42  44 1
            50   42  45 2
            51   42  46 2


entry: C14054
name: --- - Dihydro-beta-ergocryptine mesylate
formula: C32H43N5O5. CH4SO3
kcf:
ATOM        47
            1   C1z C    21.1509  -14.5422
            2   N1y N    21.1509  -15.8493
            3   C1y C    22.2713  -13.8420
            4   O2x O    19.9839  -13.8420
            5   O1a O    21.1042  -12.7685
            6   C1y C    22.2713  -16.5029
            7   C5x C    18.8168  -15.8493
            8   N1y N    23.4383  -14.5422
            9   C1x C    22.2713  -12.5350
            10  C1z C    18.8168  -14.5422
            11  C5x C    23.4383  -15.8027
            12  O5x O    17.9299  -16.7363
            13  C1x C    24.5119  -13.8887
            14  C1x C    24.5119  -12.5350
            15  N1b N    17.1830  -13.7953
            16  C1c C    18.8168  -12.2551
            17  O5x O    24.5119  -16.5029
            18  C5a C    15.6892  -14.4955
            19  C1y C    15.6892  -15.8493
            20  O5a O    14.5222  -13.8420
            21  C1x C    14.5222  -16.5029
            22  C1x C    16.8096  -16.5029
            23  C1y C    14.5222  -17.8099
            24  N1y N    16.8096  -17.8099
            25  C8y C    13.4018  -18.4168
            26  C1y C    15.6892  -18.4635
            27  C1a C    17.9766  -18.4635
            28  C8y C    13.4018  -19.7706
            29  C8x C    12.2814  -17.8099
            30  C1x C    15.6892  -19.7706
            31  C8y C    14.5222  -20.4240
            32  C8y C    12.2814  -20.4240
            33  C8x C    11.1612  -18.4168
            34  C8x C    14.5222  -21.7312
            35  N4x N    12.2814  -21.7312
            36  C8x C    11.1612  -19.7706
            37  C1a C    20.0305  -11.5549
            38  C1a C    17.6498  -11.5549
            39  C1c C    22.2713  -17.8566
            40  C1a C    23.3916  -18.4635
            41  C1b C    21.0576  -18.5101
            42  C1a C    21.0627  -19.9103
            43  S4a S    31.0484  -16.5962
            44  C1a C    29.6478  -16.5962
            45  O1d O    32.4490  -16.5962
            46  O3c O    31.0484  -15.1956
            47  O3c O    31.0484  -17.9968
BOND        52
            1     4  10 1
            2     6  11 1
            3     7  12 2
            4     8  13 1
            5     9  14 1
            6    10  15 1
            7    10  16 1 #Up
            8    11  17 2
            9    15  18 1
            10   19  18 1 #Up
            11   18  20 2
            12   19  21 1
            13   19  22 1
            14   21  23 1
            15   22  24 1
            16   23  25 1
            17   23  26 1
            18   24  27 1
            19   25  28 1
            20   25  29 2
            21   26  30 1
            22   28  31 1
            23   28  32 2
            24   29  33 1
            25   31  34 2
            26   32  35 1
            27   32  36 1
            28    7  10 1
            29    8  11 1
            30   13  14 1
            31   24  26 1
            32   30  31 1
            33   33  36 2
            34   34  35 1
            35   16  37 1
            36   16  38 1
            37    1   2 1
            38    1   3 1
            39    1   4 1
            40    1   5 1 #Down
            41    2   6 1
            42    2   7 1
            43    3   8 1
            44    3   9 1
            45   39  40 1 #Up
            46   39  41 1
            47   41  42 1
            48    6  39 1 #Down
            49   43  44 1
            50   43  45 1
            51   43  46 2
            52   43  47 2


entry: C14055
name: --- - Dihydroergotoxine mesylate - Dihydroergotoxine mesilate - Ergoloid mesylates
formula: C28H34N5O5R. CH4SO3
comment:
Dihydroergocornine (R=-CH(CH3)2) [CPD:C14053] Dihydroergocristine (R=-CH2C6H5) Dihydro-alpha-ergocryptine (R=-CH2CH(CH3)2) [CPD:C13167] Dihydro-beta-ergocryptine (R=-CH(CH3)CH2CH3) [CPD:C14054]

kcf:
ATOM        44
            1   C1z C    21.1206  -15.1100
            2   N1y N    21.1206  -16.3864
            3   C1y C    22.2147  -14.4262
            4   O2x O    19.9810  -14.4262
            5   O1a O    21.0751  -13.3081
            6   C1y C    22.2147  -17.0245
            7   C5x C    18.8413  -16.3864
            8   N1y N    23.3543  -15.1100
            9   C1x C    22.2147  -13.1497
            10  C1z C    18.8413  -15.1100
            11  C5x C    23.3543  -16.3407
            12  O5x O    17.9753  -17.2525
            13  C1x C    24.4028  -14.4718
            14  C1x C    24.4028  -13.1497
            15  N1b N    17.2458  -14.3806
            16  C1c C    18.8413  -12.6685
            17  O5x O    24.4028  -17.0245
            18  C5a C    15.7870  -15.0643
            19  C1y C    15.7870  -16.3864
            20  O5a O    14.6475  -14.4262
            21  C1x C    14.6475  -17.0245
            22  C1x C    16.8812  -17.0245
            23  C1y C    14.6475  -18.3010
            24  N1y N    16.8812  -18.3010
            25  C8y C    13.5534  -18.8936
            26  C1y C    15.7870  -18.9392
            27  C1a C    18.0208  -18.9392
            28  C8y C    13.5534  -20.2156
            29  C8x C    12.4593  -18.3010
            30  C1x C    15.7870  -20.2156
            31  C8y C    14.6475  -20.8538
            32  C8y C    12.4593  -20.8538
            33  C8x C    11.3653  -18.8936
            34  C8x C    14.6475  -22.1302
            35  N4x N    12.4593  -22.1302
            36  C8x C    11.3653  -20.2156
            37  C1a C    20.0266  -11.9848
            38  C1a C    17.7017  -11.9848
            39  R   R    22.2230  -18.3911
            40  S4a S    30.8828  -17.1573
            41  C1a C    29.5117  -17.1573
            42  O1d O    32.2539  -17.1573
            43  O3c O    30.8828  -15.7862
            44  O3c O    30.8828  -18.5284
BOND        49
            1     4  10 1
            2     6  11 1
            3     7  12 2
            4     8  13 1
            5     9  14 1
            6    10  15 1
            7    10  16 1 #Up
            8    11  17 2
            9    15  18 1
            10   19  18 1 #Up
            11   18  20 2
            12   19  21 1
            13   19  22 1
            14   21  23 1
            15   22  24 1
            16   23  25 1
            17   23  26 1
            18   24  27 1
            19   25  28 1
            20   25  29 2
            21   26  30 1
            22   28  31 1
            23   28  32 2
            24   29  33 1
            25   31  34 2
            26   32  35 1
            27   32  36 1
            28    7  10 1
            29    8  11 1
            30   13  14 1
            31   24  26 1
            32   30  31 1
            33   33  36 2
            34   34  35 1
            35   16  37 1
            36   16  38 1
            37    1   2 1
            38    1   3 1
            39    1   4 1
            40    1   5 1 #Down
            41    2   6 1
            42    2   7 1
            43    3   8 1
            44    3   9 1
            45    6  39 1 #Down
            46   40  41 1
            47   40  42 1
            48   40  43 2
            49   40  44 2


entry: C14056
name: --- - Leucomycin A1
formula: C40H67NO14
kcf:
ATOM        55
            1   C1y C    24.6941  -20.8783
            2   C1y C    25.7675  -21.5317
            3   O2a O    23.5738  -21.5317
            4   C1y C    24.6941  -19.6180
            5   C1y C    26.8878  -20.8783
            6   N1c N    25.7675  -22.7920
            7   C1y C    22.5002  -22.1852
            8   O2x O    25.7675  -19.0113
            9   C1y C    26.8878  -19.6180
            10  O1a O    27.9614  -21.5317
            11  C1a C    26.8411  -23.4454
            12  C1a C    24.6941  -23.4454
            13  C1x C    22.5002  -23.3988
            14  O2x O    21.3800  -21.5317
            15  O2a O    29.0816  -17.0509
            16  C1z C    21.3800  -24.0522
            17  C1y C    20.3065  -22.1852
            18  C1y C    25.7209  -13.4568
            19  C1y C    20.3065  -23.3988
            20  C1a C    20.5399  -25.2658
            21  O1a O    22.2669  -25.4058
            22  C1a C    19.2330  -21.5317
            23  C1y C    25.7209  -12.1499
            24  C1y C    24.6007  -14.1103
            25  O7a O    19.2330  -24.0522
            26  C1x C    24.5540  -11.5431
            27  C1b C    26.7944  -11.5431
            28  C1y C    24.6007  -15.4639
            29  O2a O    23.4338  -13.5035
            30  C1y C    24.5540  -10.2362
            31  C4a C    27.8680  -12.1499
            32  C1x C    23.4805  -16.0707
            33  C1y C    23.4805   -9.6295
            34  C1a C    25.6742   -9.6295
            35  O4a O    28.9882  -11.4964
            36  C7x C    22.3136  -15.4172
            37  C2x C    22.3603  -10.2362
            38  O1a O    23.4805   -8.3692
            39  O7x O    21.1933  -16.0707
            40  O7x O    22.3136  -14.1569
            41  C2x C    22.3603  -11.5431
            42  C1y C    20.0731  -15.3239
            43  C2x C    21.2401  -12.1499
            44  C1x C    20.0731  -14.0636
            45  C1a C    18.9529  -15.9774
            46  C2x C    21.2400  -13.5035
            47  C1a C    23.4337  -12.2432
            48  O1a O    25.7209  -16.1173
            49  C1a C    23.5738  -19.0113
            50  C7a C    18.0026  -23.3794
            51  C1b C    16.8226  -24.0974
            52  O7a O    18.0163  -21.9574
            53  C1c C    15.6142  -23.4363
            54  C1a C    14.4223  -24.1617
            55  C1a C    15.6293  -22.0510
BOND        57
            1     9  15 1 #Up
            2    13  16 1
            3    14  17 1
            4    18  15 1 #Down
            5    16  19 1
            6    16  20 1 #Down
            7    16  21 1 #Up
            8    17  22 1 #Down
            9    18  23 1
            10   18  24 1
            11   19  25 1 #Up
            12   23  26 1
            13   23  27 1 #Down
            14   24  28 1
            15   24  29 1 #Down
            16   26  30 1
            17   27  31 1
            18   28  32 1
            19   30  33 1
            20   30  34 1 #Down
            21   31  35 2
            22   32  36 1
            23   33  37 1
            24   33  38 1 #Down
            25   36  39 1
            26   36  40 2
            27   37  41 2
            28   39  42 1
            29   41  43 1
            30   42  44 1
            31   42  45 1 #Down
            32   43  46 2
            33    8   9 1
            34   17  19 1
            35   44  46 1
            36   29  47 1
            37    1   2 1
            38    1   3 1 #Down
            39    1   4 1
            40    2   5 1
            41    2   6 1 #Up
            42    7   3 1 #Up
            43    4   8 1
            44    5   9 1
            45    5  10 1 #Down
            46    6  11 1
            47   28  48 1 #Down
            48    6  12 1
            49    7  13 1
            50    7  14 1
            51    4  49 1 #Up
            52   25  50 1
            53   50  51 1
            54   50  52 2
            55   51  53 1
            56   53  54 1
            57   53  55 1


entry: C14057
name: --- - Leucomycin A4
formula: C41H67NO15
kcf:
ATOM        57
            1   C1y C    24.6914  -21.3664
            2   C1y C    25.7649  -22.0198
            3   O2a O    23.5714  -22.0198
            4   C1y C    24.6914  -20.1063
            5   C1y C    26.8850  -21.3664
            6   N1c N    25.7649  -23.2799
            7   C1y C    22.4979  -22.6733
            8   O2x O    25.7649  -19.4996
            9   C1y C    26.8850  -20.1063
            10  O1a O    27.9585  -22.0198
            11  C1a C    26.8383  -23.9334
            12  C1a C    24.6914  -23.9334
            13  C1x C    22.4979  -23.8867
            14  O2x O    21.3779  -22.0198
            15  O2a O    29.0786  -17.0494
            16  C1z C    21.3779  -24.5400
            17  C1y C    20.3044  -22.6733
            18  C1y C    25.7183  -13.4557
            19  C1y C    20.3044  -23.8867
            20  C1a C    20.5377  -25.7536
            21  O1a O    22.2645  -25.8935
            22  C1a C    19.2310  -22.0198
            23  C1y C    25.7183  -12.1489
            24  C1y C    24.5981  -14.1091
            25  O7a O    19.2310  -24.5400
            26  C1x C    24.5515  -11.5422
            27  C1b C    26.7917  -11.5422
            28  C1y C    24.5981  -15.4626
            29  O2a O    23.4313  -13.5024
            30  C1y C    24.5515  -10.2354
            31  C4a C    27.8652  -12.1489
            32  C1x C    23.4780  -16.0693
            33  C1y C    23.4780   -9.6286
            34  C1a C    25.6715   -9.6286
            35  O4a O    28.9852  -11.4955
            36  C7x C    22.3112  -15.4160
            37  C2x C    22.3579  -10.2354
            38  O1a O    23.4780   -8.3685
            39  O7x O    21.1912  -16.0693
            40  O7x O    22.3112  -14.1558
            41  C2x C    22.3579  -11.5422
            42  C1y C    20.0710  -15.3226
            43  C2x C    21.2378  -12.1489
            44  C1x C    20.0710  -14.0625
            45  C1a C    18.9509  -15.9760
            46  C2x C    21.2378  -13.5024
            47  C1a C    23.4313  -12.2422
            48  O7a O    25.7183  -16.1159
            49  C1a C    23.5714  -19.4996
            50  C7a C    25.7120  -17.5167
            51  C1a C    24.4926  -18.1668
            52  O7a O    26.9097  -18.2153
            53  C7a C    17.9845  -23.8585
            54  C1b C    16.7894  -24.5860
            55  O7a O    17.9994  -22.4791
            56  C1b C    15.5540  -23.9105
            57  C1a C    14.3633  -24.6354
BOND        59
            1     9  15 1 #Up
            2    13  16 1
            3    14  17 1
            4    18  15 1 #Down
            5    16  19 1
            6    16  20 1 #Down
            7    16  21 1 #Up
            8    17  22 1 #Down
            9    18  23 1
            10   18  24 1
            11   19  25 1 #Up
            12   23  26 1
            13   23  27 1 #Down
            14   24  28 1
            15   24  29 1 #Down
            16   26  30 1
            17   27  31 1
            18   28  32 1
            19   30  33 1
            20   30  34 1 #Down
            21   31  35 2
            22   32  36 1
            23   33  37 1
            24   33  38 1 #Down
            25   36  39 1
            26   36  40 2
            27   37  41 2
            28   39  42 1
            29   41  43 1
            30   42  44 1
            31   42  45 1 #Down
            32   43  46 2
            33    8   9 1
            34   17  19 1
            35   44  46 1
            36   29  47 1
            37    1   2 1
            38    1   3 1 #Down
            39    1   4 1
            40    2   5 1
            41    2   6 1 #Up
            42    7   3 1 #Up
            43    4   8 1
            44    5   9 1
            45    5  10 1 #Down
            46    6  11 1
            47   28  48 1 #Down
            48    6  12 1
            49    7  13 1
            50    7  14 1
            51    4  49 1 #Up
            52   48  50 1
            53   50  51 1
            54   50  52 2
            55   25  53 1
            56   53  54 1
            57   53  55 2
            58   54  56 1
            59   56  57 1


entry: C14058
name: --- - Leucomycin A5
formula: C39H65NO14
kcf:
ATOM        54
            1   C1y C    24.7023  -20.8550
            2   C1y C    25.7754  -21.5081
            3   O2a O    23.5826  -21.5081
            4   C1y C    24.7023  -19.5953
            5   C1y C    26.8951  -20.8550
            6   N1c N    25.7754  -22.7678
            7   C1y C    22.5096  -22.1613
            8   O2x O    25.7754  -18.9888
            9   C1y C    26.8951  -19.5953
            10  O1a O    27.9681  -21.5081
            11  C1a C    26.8484  -23.4209
            12  C1a C    24.7023  -23.4209
            13  C1x C    22.5096  -23.3743
            14  O2x O    21.3899  -21.5081
            15  O2a O    29.0878  -17.0294
            16  C1z C    21.3899  -24.0274
            17  C1y C    20.3169  -22.1613
            18  C1y C    25.7287  -13.4370
            19  C1y C    20.3169  -23.3743
            20  C1a C    20.5501  -25.2404
            21  O1a O    22.2763  -25.3804
            22  C1a C    19.2438  -21.5081
            23  C1y C    25.7287  -12.1307
            24  C1y C    24.6090  -14.0902
            25  O7a O    19.2438  -24.0274
            26  C1x C    24.5624  -11.5242
            27  C1b C    26.8018  -11.5242
            28  C1y C    24.6090  -15.4431
            29  O2a O    23.4427  -13.4837
            30  C1y C    24.5624  -10.2179
            31  C4a C    27.8748  -12.1307
            32  C1x C    23.4893  -16.0496
            33  C1y C    23.4893   -9.6114
            34  C1a C    25.6821   -9.6114
            35  O4a O    28.9945  -11.4776
            36  C7x C    22.3230  -15.3965
            37  C2x C    22.3696  -10.2179
            38  O1a O    23.4893   -8.3517
            39  O7x O    21.2033  -16.0496
            40  O7x O    22.3230  -14.1368
            41  C2x C    22.3696  -11.5242
            42  C1y C    20.0836  -15.3032
            43  C2x C    21.2499  -12.1307
            44  C1x C    20.0836  -14.0435
            45  C1a C    18.9639  -15.9563
            46  C2x C    21.2499  -13.4837
            47  C1a C    23.4427  -12.2240
            48  O1a O    25.7287  -16.0963
            49  C1a C    23.5826  -18.9888
            50  C7a C    17.9842  -23.3743
            51  C1b C    16.7712  -24.0741
            52  O7a O    17.9842  -21.9747
            53  C1b C    15.5582  -23.4209
            54  C1a C    14.3452  -24.1207
BOND        56
            1     9  15 1 #Up
            2    13  16 1
            3    14  17 1
            4    18  15 1 #Down
            5    16  19 1
            6    16  20 1 #Down
            7    16  21 1 #Up
            8    17  22 1 #Down
            9    18  23 1
            10   18  24 1
            11   19  25 1 #Up
            12   23  26 1
            13   23  27 1 #Down
            14   24  28 1
            15   24  29 1 #Down
            16   26  30 1
            17   27  31 1
            18   28  32 1
            19   30  33 1
            20   30  34 1 #Down
            21   31  35 2
            22   32  36 1
            23   33  37 1
            24   33  38 1 #Down
            25   36  39 1
            26   36  40 2
            27   37  41 2
            28   39  42 1
            29   41  43 1
            30   42  44 1
            31   42  45 1 #Down
            32   43  46 2
            33    8   9 1
            34   17  19 1
            35   44  46 1
            36   29  47 1
            37    1   2 1
            38    1   3 1 #Down
            39    1   4 1
            40    2   5 1
            41    2   6 1 #Up
            42    7   3 1 #Up
            43    4   8 1
            44    5   9 1
            45    5  10 1 #Down
            46    6  11 1
            47   28  48 1 #Down
            48    6  12 1
            49    7  13 1
            50    7  14 1
            51    4  49 1 #Up
            52   25  50 1
            53   50  51 1
            54   50  52 2
            55   51  53 1
            56   53  54 1


entry: C14059
name: --- - Leucomycin A6
formula: C40H65NO15
kcf:
ATOM        56
            1   C1y C    24.0877  -21.2844
            2   C1y C    25.1611  -21.9378
            3   O2a O    22.9676  -21.9378
            4   C1y C    24.0877  -20.0244
            5   C1y C    26.2811  -21.2844
            6   N1c N    25.1611  -23.1978
            7   C1y C    21.8943  -22.5911
            8   O2x O    25.1611  -19.4177
            9   C1y C    26.2811  -20.0244
            10  O1a O    27.3544  -21.9378
            11  C1a C    26.2344  -23.8512
            12  C1a C    24.0877  -23.8512
            13  C1x C    21.8943  -23.8045
            14  O2x O    20.7743  -21.9378
            15  O2a O    28.4744  -17.0378
            16  C1z C    20.7743  -24.4579
            17  C1y C    19.7009  -22.5911
            18  C1y C    25.1144  -13.4443
            19  C1y C    19.7009  -23.8045
            20  C1a C    19.9343  -25.6712
            21  O1a O    21.6610  -25.8111
            22  C1a C    18.6276  -21.9378
            23  C1y C    25.1144  -12.1377
            24  C1y C    23.9943  -14.0977
            25  O7a O    18.6276  -24.4579
            26  C1x C    23.9477  -11.5310
            27  C1b C    26.1878  -11.5310
            28  C1y C    23.9943  -15.4510
            29  O2a O    22.8277  -13.4909
            30  C1y C    23.9477  -10.2243
            31  C4a C    27.2611  -12.1377
            32  C1x C    22.8743  -16.0577
            33  C1y C    22.8743   -9.6176
            34  C1a C    25.0678   -9.6176
            35  O4a O    28.3811  -11.4843
            36  C7x C    21.7077  -15.4044
            37  C2x C    21.7543  -10.2243
            38  O1a O    22.8743   -8.3576
            39  O7x O    20.5877  -16.0577
            40  O7x O    21.7077  -14.1443
            41  C2x C    21.7543  -11.5310
            42  C1y C    19.4676  -15.3111
            43  C2x C    20.6343  -12.1377
            44  C1x C    19.4676  -14.0510
            45  C1a C    18.3476  -15.9643
            46  C2x C    20.6343  -13.4909
            47  C1a C    22.8277  -12.2310
            48  O7a O    25.1144  -16.1044
            49  C1a C    22.9676  -19.4177
            50  C7a C    17.3675  -23.8045
            51  C1b C    16.1542  -24.5045
            52  O7a O    17.3675  -22.4045
            53  C1a C    14.9409  -23.8512
            54  C7a C    25.1154  -17.5045
            55  O7a O    26.3286  -18.2039
            56  C1a C    23.9030  -18.1589
BOND        58
            1     9  15 1 #Up
            2    13  16 1
            3    14  17 1
            4    18  15 1 #Down
            5    16  19 1
            6    16  20 1 #Down
            7    16  21 1 #Up
            8    17  22 1 #Down
            9    18  23 1
            10   18  24 1
            11   19  25 1 #Up
            12   23  26 1
            13   23  27 1 #Down
            14   24  28 1
            15   24  29 1 #Down
            16   26  30 1
            17   27  31 1
            18   28  32 1
            19   30  33 1
            20   30  34 1 #Down
            21   31  35 2
            22   32  36 1
            23   33  37 1
            24   33  38 1 #Down
            25   36  39 1
            26   36  40 2
            27   37  41 2
            28   39  42 1
            29   41  43 1
            30   42  44 1
            31   42  45 1 #Down
            32   43  46 2
            33    8   9 1
            34   17  19 1
            35   44  46 1
            36   29  47 1
            37    1   2 1
            38    1   3 1 #Down
            39    1   4 1
            40    2   5 1
            41    2   6 1 #Up
            42    7   3 1 #Up
            43    4   8 1
            44    5   9 1
            45    5  10 1 #Down
            46    6  11 1
            47   28  48 1 #Down
            48    6  12 1
            49    7  13 1
            50    7  14 1
            51    4  49 1 #Up
            52   25  50 1
            53   50  51 1
            54   50  52 2
            55   51  53 1
            56   48  54 1
            57   54  55 2
            58   54  56 1


entry: C14060
name: --- - Leucomycin A7
formula: C38H63NO14
kcf:
ATOM        53
            1   C1y C    24.0955  -20.8548
            2   C1y C    25.1684  -21.5079
            3   O2a O    22.9758  -21.5079
            4   C1y C    24.0955  -19.5951
            5   C1y C    26.2881  -20.8548
            6   N1c N    25.1684  -22.7676
            7   C1y C    21.9027  -22.1611
            8   O2x O    25.1684  -18.9886
            9   C1y C    26.2881  -19.5951
            10  O1a O    27.3612  -21.5079
            11  C1a C    26.2415  -23.4208
            12  C1a C    24.0955  -23.4208
            13  C1x C    21.9027  -23.3741
            14  O2x O    20.7830  -21.5079
            15  O2a O    28.4809  -17.0292
            16  C1z C    20.7830  -24.0273
            17  C1y C    19.7100  -22.1611
            18  C1y C    25.1218  -13.4368
            19  C1y C    19.7100  -23.3741
            20  C1a C    19.9433  -25.2403
            21  O1a O    21.6695  -25.3802
            22  C1a C    18.6369  -21.5079
            23  C1y C    25.1218  -12.1305
            24  C1y C    24.0022  -14.0899
            25  O7a O    18.6369  -24.0273
            26  C1x C    23.9555  -11.5240
            27  C1b C    26.1948  -11.5240
            28  C1y C    24.0022  -15.4429
            29  O2a O    22.8358  -13.4834
            30  C1y C    23.9555  -10.2177
            31  C4a C    27.2679  -12.1305
            32  C1x C    22.8825  -16.0494
            33  C1y C    22.8825   -9.6112
            34  C1a C    25.0751   -9.6112
            35  O4a O    28.3876  -11.4773
            36  C7x C    21.7161  -15.3963
            37  C2x C    21.7628  -10.2177
            38  O1a O    22.8825   -8.3515
            39  O7x O    20.5964  -16.0494
            40  O7x O    21.7161  -14.1366
            41  C2x C    21.7628  -11.5240
            42  C1y C    19.4767  -15.3030
            43  C2x C    20.6431  -12.1305
            44  C1x C    19.4767  -14.0433
            45  C1a C    18.3570  -15.9561
            46  C2x C    20.6431  -13.4834
            47  C1a C    22.8358  -12.2238
            48  O1a O    25.1218  -16.0961
            49  C1a C    22.9758  -18.9886
            50  C7a C    17.3773  -23.3741
            51  C1b C    16.1643  -24.0739
            52  O7a O    17.3773  -21.9745
            53  C1a C    14.9513  -23.4208
BOND        55
            1     9  15 1 #Up
            2    13  16 1
            3    14  17 1
            4    18  15 1 #Down
            5    16  19 1
            6    16  20 1 #Down
            7    16  21 1 #Up
            8    17  22 1 #Down
            9    18  23 1
            10   18  24 1
            11   19  25 1 #Up
            12   23  26 1
            13   23  27 1 #Down
            14   24  28 1
            15   24  29 1 #Down
            16   26  30 1
            17   27  31 1
            18   28  32 1
            19   30  33 1
            20   30  34 1 #Down
            21   31  35 2
            22   32  36 1
            23   33  37 1
            24   33  38 1 #Down
            25   36  39 1
            26   36  40 2
            27   37  41 2
            28   39  42 1
            29   41  43 1
            30   42  44 1
            31   42  45 1 #Down
            32   43  46 2
            33    8   9 1
            34   17  19 1
            35   44  46 1
            36   29  47 1
            37    1   2 1
            38    1   3 1 #Down
            39    1   4 1
            40    2   5 1
            41    2   6 1 #Up
            42    7   3 1 #Up
            43    4   8 1
            44    5   9 1
            45    5  10 1 #Down
            46    6  11 1
            47   28  48 1 #Down
            48    6  12 1
            49    7  13 1
            50    7  14 1
            51    4  49 1 #Up
            52   25  50 1
            53   50  51 1
            54   50  52 2
            55   51  53 1


entry: C14061
name: --- - Leucomycin A8
formula: C39H63NO15
kcf:
ATOM        55
            1   C1y C    23.4711  -21.2079
            2   C1y C    24.5441  -21.8610
            3   O2a O    22.3515  -21.8610
            4   C1y C    23.4711  -19.9483
            5   C1y C    25.6637  -21.2079
            6   N1c N    24.5441  -23.1206
            7   C1y C    21.2785  -22.5141
            8   O2x O    24.5441  -19.3418
            9   C1y C    25.6637  -19.9483
            10  O1a O    26.7368  -21.8610
            11  C1a C    25.6171  -23.7737
            12  C1a C    23.4711  -23.7737
            13  C1x C    21.2785  -23.7271
            14  O2x O    20.1589  -21.8610
            15  O2a O    27.8563  -17.0325
            16  C1z C    20.1589  -24.3801
            17  C1y C    19.0858  -22.5141
            18  C1y C    24.4974  -13.4403
            19  C1y C    19.0858  -23.7271
            20  C1a C    19.3191  -25.5931
            21  O1a O    21.0452  -25.7331
            22  C1a C    18.0129  -21.8610
            23  C1y C    24.4974  -12.1341
            24  C1y C    23.3779  -14.0934
            25  O7a O    18.0129  -24.3801
            26  C1x C    23.3311  -11.5275
            27  C1b C    25.5704  -11.5275
            28  C1y C    23.3779  -15.4463
            29  O2a O    22.2115  -13.4869
            30  C1y C    23.3311  -10.2213
            31  C4a C    26.6434  -12.1341
            32  C1x C    22.2582  -16.0527
            33  C1y C    22.2582   -9.6149
            34  C1a C    24.4508   -9.6149
            35  O4a O    27.7630  -11.4809
            36  C7x C    21.0919  -15.3997
            37  C2x C    21.1385  -10.2213
            38  O1a O    22.2582   -8.3553
            39  O7x O    19.9722  -16.0527
            40  O7x O    21.0919  -14.1401
            41  C2x C    21.1385  -11.5275
            42  C1y C    18.8526  -15.3063
            43  C2x C    20.0189  -12.1341
            44  C1x C    18.8526  -14.0467
            45  C1a C    17.7330  -15.9595
            46  C2x C    20.0189  -13.4869
            47  C1a C    22.2115  -12.2273
            48  O7a O    24.4974  -16.0994
            49  C1a C    22.3515  -19.3418
            50  C7a C    16.7533  -23.7271
            51  C1a C    15.5404  -24.4268
            52  O7a O    16.7533  -22.3275
            53  C7a C    24.5071  -17.5038
            54  O7a O    25.7246  -18.1955
            55  C1a C    23.2992  -18.1656
BOND        57
            1     9  15 1 #Up
            2    13  16 1
            3    14  17 1
            4    18  15 1 #Down
            5    16  19 1
            6    16  20 1 #Down
            7    16  21 1 #Up
            8    17  22 1 #Down
            9    18  23 1
            10   18  24 1
            11   19  25 1 #Up
            12   23  26 1
            13   23  27 1 #Down
            14   24  28 1
            15   24  29 1 #Down
            16   26  30 1
            17   27  31 1
            18   28  32 1
            19   30  33 1
            20   30  34 1 #Down
            21   31  35 2
            22   32  36 1
            23   33  37 1
            24   33  38 1 #Down
            25   36  39 1
            26   36  40 2
            27   37  41 2
            28   39  42 1
            29   41  43 1
            30   42  44 1
            31   42  45 1 #Down
            32   43  46 2
            33    8   9 1
            34   17  19 1
            35   44  46 1
            36   29  47 1
            37    1   2 1
            38    1   3 1 #Down
            39    1   4 1
            40    2   5 1
            41    2   6 1 #Up
            42    7   3 1 #Up
            43    4   8 1
            44    5   9 1
            45    5  10 1 #Down
            46    6  11 1
            47   28  48 1 #Down
            48    6  12 1
            49    7  13 1
            50    7  14 1
            51    4  49 1 #Up
            52   25  50 1
            53   50  51 1
            54   50  52 2
            55   48  53 1
            56   53  54 2
            57   53  55 1


entry: C14062
name: --- - Leucomycin A9
formula: C37H61NO14
kcf:
ATOM        52
            1   C1y C    23.4879  -19.5933
            2   C1y C    24.5606  -20.2463
            3   O2a O    22.3685  -20.2463
            4   C1y C    23.4879  -18.3340
            5   C1y C    25.6800  -19.5933
            6   N1c N    24.5606  -21.5056
            7   C1y C    21.2958  -20.8992
            8   O2x O    24.5606  -17.7277
            9   C1y C    25.6800  -18.3340
            10  O1a O    26.7527  -20.2463
            11  C1a C    25.6334  -22.1585
            12  C1a C    23.4879  -22.1585
            13  C1x C    21.2958  -22.1119
            14  O2x O    20.1765  -20.2463
            15  O2a O    27.8721  -15.8388
            16  C1z C    20.1765  -22.7648
            17  C1y C    19.1037  -20.8992
            18  C1y C    24.5140  -13.4375
            19  C1y C    19.1037  -22.1119
            20  C1a C    19.3369  -23.9775
            21  O1a O    21.0626  -24.1174
            22  C1a C    18.0310  -20.2463
            23  C1y C    24.5140  -12.1316
            24  C1y C    23.3946  -14.0905
            25  O7a O    18.0310  -22.7648
            26  C1x C    23.3480  -11.5252
            27  C1b C    25.5867  -11.5252
            28  C1y C    23.3946  -15.4430
            29  O2a O    22.2286  -13.4841
            30  C1y C    23.3480  -10.2193
            31  C4a C    26.6595  -12.1316
            32  C1x C    22.2753  -16.0494
            33  C1y C    22.2753   -9.6130
            34  C1a C    24.4674   -9.6130
            35  O4a O    27.7788  -11.4786
            36  C7x C    21.1093  -15.3964
            37  C2x C    21.1559  -10.2193
            38  O1a O    22.2753   -8.3537
            39  O7x O    19.9899  -16.0494
            40  O7x O    21.1093  -14.1371
            41  C2x C    21.1559  -11.5252
            42  C1y C    18.8705  -15.3031
            43  C2x C    20.0365  -12.1316
            44  C1x C    18.8705  -14.0438
            45  C1a C    17.7512  -15.9561
            46  C2x C    20.0365  -13.4841
            47  C1a C    22.2286  -12.2248
            48  O1a O    24.5140  -16.0960
            49  C1a C    22.3685  -17.7277
            50  C7a C    16.7717  -22.1119
            51  C1a C    15.5591  -22.8115
            52  O7a O    16.7717  -20.7127
BOND        54
            1     9  15 1 #Up
            2    13  16 1
            3    14  17 1
            4    18  15 1 #Down
            5    16  19 1
            6    16  20 1 #Down
            7    16  21 1 #Up
            8    17  22 1 #Down
            9    18  23 1
            10   18  24 1
            11   19  25 1 #Up
            12   23  26 1
            13   23  27 1 #Down
            14   24  28 1
            15   24  29 1 #Down
            16   26  30 1
            17   27  31 1
            18   28  32 1
            19   30  33 1
            20   30  34 1 #Down
            21   31  35 2
            22   32  36 1
            23   33  37 1
            24   33  38 1 #Down
            25   36  39 1
            26   36  40 2
            27   37  41 2
            28   39  42 1
            29   41  43 1
            30   42  44 1
            31   42  45 1 #Down
            32   43  46 2
            33    8   9 1
            34   17  19 1
            35   44  46 1
            36   29  47 1
            37    1   2 1
            38    1   3 1 #Down
            39    1   4 1
            40    2   5 1
            41    2   6 1 #Up
            42    7   3 1 #Up
            43    4   8 1
            44    5   9 1
            45    5  10 1 #Down
            46    6  11 1
            47   28  48 1 #Down
            48    6  12 1
            49    7  13 1
            50    7  14 1
            51    4  49 1 #Up
            52   25  50 1
            53   50  51 1
            54   50  52 2


entry: C14063
name: --- - Leucomycin A13
formula: C41H69NO14
kcf:
ATOM        56
            1   C1y C    25.9429  -19.6658
            2   C1y C    27.0154  -20.3187
            3   O2a O    24.8236  -20.3187
            4   C1y C    25.9429  -18.4066
            5   C1y C    28.1347  -19.6658
            6   N1c N    27.0154  -21.5779
            7   C1y C    23.7510  -20.9716
            8   O2x O    27.0154  -17.8004
            9   C1y C    28.1347  -18.4066
            10  O1a O    29.2073  -20.3187
            11  C1a C    28.0880  -22.2308
            12  C1a C    25.9429  -22.2308
            13  C1x C    23.7510  -22.1841
            14  O2x O    22.6317  -20.3187
            15  O2a O    30.3266  -15.9817
            16  C1z C    22.6317  -22.8370
            17  C1y C    21.5591  -20.9716
            18  C1y C    26.9689  -13.4407
            19  C1y C    21.5591  -22.1841
            20  C1a C    21.7923  -24.0495
            21  O1a O    23.5178  -24.1894
            22  C1a C    20.4864  -20.3187
            23  C1y C    26.9689  -12.1350
            24  C1y C    25.8496  -14.0937
            25  O7a O    20.4864  -22.8370
            26  C1x C    25.8029  -11.5287
            27  C1b C    28.0414  -11.5287
            28  C1y C    25.8496  -15.4461
            29  O2a O    24.6837  -13.4874
            30  C1y C    25.8029  -10.2228
            31  C4a C    29.1140  -12.1350
            32  C1x C    24.7303  -16.0524
            33  C1y C    24.7303   -9.6166
            34  C1a C    26.9222   -9.6166
            35  O4a O    30.2333  -11.4820
            36  C7x C    23.5644  -15.3994
            37  C2x C    23.6110  -10.2228
            38  O1a O    24.7303   -8.3574
            39  O7x O    22.4451  -16.0524
            40  O7x O    23.5644  -14.1403
            41  C2x C    23.6110  -11.5287
            42  C1y C    21.3259  -15.3061
            43  C2x C    22.4918  -12.1350
            44  C1x C    21.3259  -14.0470
            45  C1a C    20.2066  -15.9591
            46  C2x C    22.4918  -13.4874
            47  C1a C    24.6837  -12.2282
            48  O1a O    26.9689  -16.0990
            49  C1a C    24.8236  -17.8004
            50  C7a C    19.2273  -22.1841
            51  C1b C    18.0148  -22.8836
            52  O7a O    19.2273  -20.7851
            53  C1b C    16.8019  -22.1828
            54  C1b C    15.5843  -22.8852
            55  C1b C    14.3737  -22.1857
            56  C1a C    13.1588  -22.8866
BOND        58
            1     9  15 1 #Up
            2    13  16 1
            3    14  17 1
            4    18  15 1 #Down
            5    16  19 1
            6    16  20 1 #Down
            7    16  21 1 #Up
            8    17  22 1 #Down
            9    18  23 1
            10   18  24 1
            11   19  25 1 #Up
            12   23  26 1
            13   23  27 1 #Down
            14   24  28 1
            15   24  29 1 #Down
            16   26  30 1
            17   27  31 1
            18   28  32 1
            19   30  33 1
            20   30  34 1 #Down
            21   31  35 2
            22   32  36 1
            23   33  37 1
            24   33  38 1 #Down
            25   36  39 1
            26   36  40 2
            27   37  41 2
            28   39  42 1
            29   41  43 1
            30   42  44 1
            31   42  45 1 #Down
            32   43  46 2
            33    8   9 1
            34   17  19 1
            35   44  46 1
            36   29  47 1
            37    1   2 1
            38    1   3 1 #Down
            39    1   4 1
            40    2   5 1
            41    2   6 1 #Up
            42    7   3 1 #Up
            43    4   8 1
            44    5   9 1
            45    5  10 1 #Down
            46    6  11 1
            47   28  48 1 #Down
            48    6  12 1
            49    7  13 1
            50    7  14 1
            51    4  49 1 #Up
            52   25  50 1
            53   50  51 1
            54   50  52 2
            55   51  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1


entry: C14064
name: --- - Kitasamycin
formula: C35H57NO13(R1)(R2)
comment:
Leucomycin A1 (R1 = -H, R2 = -COCH2CH(CH3)2) [CPD:C14056] Leucomycin A3 (R1 = -COCH3, R2 = -COCH2CH(CH3)2) [CPD:C12662] [DR:D01235] Leucomycin A4 (R1 = -COCH3, R2 = -CO(CH2)2CH3) [CPD:C14057] Leucomycin A5 (R1 = -H, R2 = -CO(CH2)2CH3) [CPD:C14058] Leucomycin A6 (R1=-COCH3, R2=-COCH2CH3) [CPD:C14059] Leucomycin A7 (R1=-H, R2=-COCH2CH3) [CPD:C14060] Leucomycin A8 (R1=-COCH3, R2=-COCH3) [CPD:C14061] Leucomycin A9 (R1=-H, R2=-COCH3) [CPD:C14062] Leucomycin A13 (R1=-H, R2=-CO(CH2)4CH3) [CPD:C14063] Leucomycin V (R1=-H, R2=-H) [CPD:C13103]

kcf:
ATOM        51
            1   C1y C    23.1049  -20.8255
            2   C1y C    24.1724  -21.4752
            3   O2a O    21.9910  -21.4752
            4   C1y C    23.1049  -19.5723
            5   C1y C    25.2863  -20.8255
            6   N1c N    24.1724  -22.7283
            7   C1y C    20.9236  -22.1250
            8   O2x O    24.1724  -18.9690
            9   C1y C    25.2863  -19.5723
            10  O1a O    26.3538  -21.4752
            11  C1a C    25.2399  -23.3781
            12  C1a C    23.1049  -23.3781
            13  C1x C    20.9236  -23.3316
            14  O2x O    19.8097  -21.4752
            15  O2a O    27.4677  -17.0196
            16  C1z C    19.8097  -23.9814
            17  C1y C    18.7422  -22.1250
            18  C1y C    24.1260  -13.4458
            19  C1y C    18.7422  -23.3316
            20  C1a C    18.9743  -25.1881
            21  O1a O    20.6915  -25.3274
            22  C1a C    17.6747  -21.4752
            23  C1y C    24.1260  -12.1463
            24  C1y C    23.0121  -14.0956
            25  O2a O    17.6747  -23.9814
            26  C1x C    22.9657  -11.5429
            27  C1b C    25.1934  -11.5429
            28  C1y C    23.0121  -15.4415
            29  O2a O    21.8518  -13.4922
            30  C1y C    22.9657  -10.2433
            31  C4a C    26.2610  -12.1463
            32  C1x C    21.8982  -16.0448
            33  C1y C    21.8982   -9.6400
            34  C1a C    24.0795   -9.6400
            35  O4a O    27.3749  -11.4965
            36  C7x C    20.7379  -15.3951
            37  C2x C    20.7843  -10.2433
            38  O1a O    21.8982   -8.3868
            39  O7x O    19.6240  -16.0448
            40  O7x O    20.7379  -14.1420
            41  C2x C    20.7843  -11.5429
            42  C1y C    18.5101  -15.3022
            43  C2x C    19.6704  -12.1463
            44  C1x C    18.5101  -14.0491
            45  C1a C    17.3962  -15.9520
            46  C2x C    19.6704  -13.4922
            47  C1a C    21.8518  -12.2391
            48  O2a O    24.1260  -16.0913
            49  C1a C    21.9910  -18.9690
            50  Z   R#   16.0283  -23.3096
            51  Z   R#   24.1197  -17.4803
BOND        53
            1     9  15 1 #Up
            2    13  16 1
            3    14  17 1
            4    18  15 1 #Down
            5    16  19 1
            6    16  20 1 #Down
            7    16  21 1 #Up
            8    17  22 1 #Down
            9    18  23 1
            10   18  24 1
            11   19  25 1 #Up
            12   23  26 1
            13   23  27 1 #Down
            14   24  28 1
            15   24  29 1 #Down
            16   26  30 1
            17   27  31 1
            18   28  32 1
            19   30  33 1
            20   30  34 1 #Down
            21   31  35 2
            22   32  36 1
            23   33  37 1
            24   33  38 1 #Down
            25   36  39 1
            26   36  40 2
            27   37  41 2
            28   39  42 1
            29   41  43 1
            30   42  44 1
            31   42  45 1 #Down
            32   43  46 2
            33    8   9 1
            34   17  19 1
            35   44  46 1
            36   29  47 1
            37    1   2 1
            38    1   3 1 #Down
            39    1   4 1
            40    2   5 1
            41    2   6 1 #Up
            42    7   3 1 #Up
            43    4   8 1
            44    5   9 1
            45    5  10 1 #Down
            46    6  11 1
            47   28  48 1 #Down
            48    6  12 1
            49    7  13 1
            50    7  14 1
            51    4  49 1 #Up
            52   25  50 1
            53   48  51 1


entry: C14077
name: --- - Phthalocyanine - 29H,31H-Phthalocyanine - Pigment blue 16
formula: C32H18N8
kcf:
ATOM        40
            1   C8x C    11.1608   -9.1158
            2   C8x C    11.1608   -7.7207
            3   C8x C    12.3234   -7.0232
            4   C8x C    13.5325   -7.7207
            5   C8y C    13.5325   -9.1158
            6   C8y C    12.3234   -9.8134
            7   C8y C    14.5556  -10.0459
            8   N4x N    13.9975  -11.3015
            9   C8y C    12.6024  -11.1620
            10  N5x N    15.7647   -9.3483
            11  C8y C    18.1364   -9.1623
            12  C8x C    18.1364   -7.7672
            13  C8x C    19.3454   -7.0697
            14  C8x C    20.5545   -7.7672
            15  C8x C    20.5545   -9.1623
            16  C8y C    19.3454   -9.8599
            17  C8y C    19.0664  -11.2085
            18  N5x N    17.6713  -11.3480
            19  C8y C    17.1133  -10.0924
            20  N5x N    11.6687  -12.1986
            21  N5x N    20.0001  -12.2451
            22  C8x C    11.0683  -15.3469
            23  C8x C    11.0683  -16.7420
            24  C8x C    12.2310  -17.4396
            25  C8x C    13.4401  -16.7420
            26  C8y C    13.4401  -15.3469
            27  C8y C    12.2310  -14.6493
            28  C8y C    14.4633  -14.4167
            29  N5x N    13.9052  -13.1611
            30  C8y C    12.5100  -13.3006
            31  N5x N    15.6724  -15.1143
            32  C8y C    18.0442  -15.3004
            33  C8x C    18.0442  -16.6955
            34  C8x C    19.2533  -17.3931
            35  C8x C    20.4625  -16.6955
            36  C8x C    20.4625  -15.3004
            37  C8y C    19.2533  -14.6028
            38  C8y C    18.9743  -13.2541
            39  N4x N    17.5791  -13.1146
            40  C8y C    17.0211  -14.3702
BOND        48
            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    6   9 1
            11    7  10 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   11  19 1
            22   10  19 1
            23    9  20 2
            24   17  21 2
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   26  28 1
            32   28  29 1
            33   29  30 2
            34   27  30 1
            35   28  31 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   32  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 1
            45   32  40 2
            46   31  40 1
            47   20  30 1
            48   21  38 1


entry: C14078
name: --- - Congo red - Direct red 28 - Sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate
formula: C32H22N6O6S2. 2Na
kcf:
ATOM        48
            1   C8y C    16.0996  -15.4930
            2   C8x C    16.7996  -16.7063
            3   C8x C    18.1996  -16.7067
            4   C8y C    18.9000  -15.4946
            5   C8x C    18.2000  -14.2812
            6   C8x C    16.8000  -14.2808
            7   C8y C    20.2995  -15.4950
            8   C8x C    20.9983  -16.7061
            9   C8x C    22.3982  -16.7066
            10  C8y C    23.0986  -15.4944
            11  C8x C    22.3999  -14.2833
            12  C8x C    20.9999  -14.2828
            13  N2b N    24.4994  -15.4948
            14  N2b N    25.8975  -15.4918
            15  C8y C    27.2974  -15.4918
            16  C8x C    27.9973  -16.7041
            17  C8y C    29.3971  -16.7041
            18  C8y C    30.0971  -15.4918
            19  C8y C    29.3971  -14.2795
            20  C8y C    27.9973  -14.2795
            21  C8x C    31.4969  -15.4918
            22  C8x C    32.1969  -14.2795
            23  C8x C    31.4969  -13.0672
            24  C8x C    30.0971  -13.0672
            25  N1a N    27.2970  -13.0665
            26  S4a S    30.0975  -17.9171
            27  N2b N    14.6986  -15.4918
            28  N2b N    13.2987  -15.4918
            29  C8y C    11.8988  -15.4918
            30  C8y C    11.1989  -14.2795
            31  C8y C     9.7990  -14.2795
            32  C8y C     9.0991  -15.4918
            33  C8y C     9.7990  -16.7041
            34  C8x C    11.1989  -16.7041
            35  C8x C     9.0991  -13.0672
            36  C8x C     7.6993  -13.0672
            37  C8x C     6.9993  -14.2795
            38  C8x C     7.6993  -15.4918
            39  N1a N    11.8992  -13.0665
            40  S4a S     9.0987  -17.9171
            41  O0  O    31.4981  -17.9171 #-
            42  O3c O    29.3969  -19.1305
            43  O3c O    30.7984  -19.1312
            44  O3c O     8.1200  -18.8971
            45  O0  O     9.8003  -19.1323 #-
            46  O3c O     8.4003  -16.7074
            47  Z   Na   11.1067  -19.1333 #+
            48  Z   Na   33.1800  -17.9200 #+
BOND        51
            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 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   20  25 1
            29   17  26 1
            30    1  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   31  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   32  38 1
            44   30  39 1
            45   33  40 1
            46   26  41 1
            47   26  42 2
            48   26  43 2
            49   40  44 2
            50   40  45 1
            51   40  46 2


entry: C14079
name: --- - (-)-Catechin
formula: C15H14O6
kcf:
ATOM        21
            1   C1y C    15.3660  -11.1366
            2   O2x O    14.1596  -10.4313
            3   C1y C    15.3601  -12.5411
            4   C8y C    12.9416  -11.1307
            5   C1x C    14.1480  -13.2288
            6   O1a O    16.5724  -13.2404
            7   C8y C    12.9358  -12.5294
            8   C8x C    11.7294  -10.4256
            9   C8y C    11.7294  -13.2288
            10  C8y C    10.5171  -11.1307
            11  C8x C    10.5171  -12.5294
            12  O1a O    11.7352  -14.6275
            13  O1a O     9.2991  -10.4256
            14  C8y C    16.5841  -10.4372
            15  C8x C    16.5841   -9.0385
            16  C8x C    17.7905  -11.1540
            17  C8y C    17.8022   -8.3508
            18  C8x C    19.0086  -10.4546
            19  C8y C    19.0143   -9.0502
            20  O1a O    17.7612   -6.9578
            21  O1a O    20.2207   -8.3565
BOND        23
            1     7   9 1
            2     8  10 2
            3     9  11 2
            4     9  12 1
            5    10  13 1
            6     5   7 1
            7    10  11 1
            8     1  14 1 #Up
            9     1   2 1
            10    1   3 1
            11    2   4 1
            12    3   5 1
            13    3   6 1 #Down
            14    4   7 2
            15    4   8 1
            16   14  15 1
            17   14  16 2
            18   15  17 2
            19   16  18 1
            20   17  19 1
            21   17  20 1
            22   19  21 1
            23   18  19 2


entry: C14081
name: --- - CBS 113A
formula: C10H10N2OS. HCl
comment: Target: COX; 5-Lipoxygenase
kcf:
ATOM        15
            1   C8y C    16.1933  -12.3200
            2   N1b N    17.5933  -12.3200
            3   C8y C    18.2933  -11.1076
            4   C8y C    19.6933  -11.1076
            5   C8x C    20.3933   -9.8951
            6   C8y C    19.6933   -8.6827
            7   C8x C    18.2933   -8.6827
            8   C8x C    17.5933   -9.8951
            9   O1a O    20.3929  -12.3193
            10  C1a C    20.3945   -7.4682
            11  S2x S    15.3704  -11.1874
            12  C8x C    14.0389  -11.6200
            13  C8x C    14.0389  -13.0200
            14  N5x N    15.3704  -13.4526
            15  X   Cl   24.0333  -10.0333
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     3   8 1
            9     4   9 1
            10    6  10 1
            11    1  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    1  14 2


entry: C14082
name: --- - 1-Methylnaphthalene - alpha-Methylnaphthalene
formula: C11H10
kcf:
ATOM        11
            1   C8x C    -1.7708   -0.7667
            2   C8x C    -1.7708   -1.5958
            3   C8x C    -1.0505   -2.0125
            4   C8y C    -1.0505   -0.3500
            5   C8y C    -0.3343   -0.7667
            6   C8y C    -0.3378   -1.5958
            7   C8x C     0.3790   -2.0155
            8   C8x C     1.0994   -1.6019
            9   C8x C     1.1030   -0.7728
            10  C8x C     0.3861   -0.3531
            11  C1a C    -1.0494    0.4792
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   4 2
            5     4   1 1
            6     5   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10   5 1
            12    4  11 1


entry: C14083
name: --- - cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene
formula: C11H12O2
kcf:
ATOM        13
            1   C8x C    -1.8125   -8.0333
            2   C8x C    -1.8125   -8.8625
            3   C8x C    -1.0921   -9.2792
            4   C8y C    -1.0921   -7.6208
            5   C8y C    -0.3760   -8.0333
            6   C8y C    -0.3795   -8.8625
            7   C2x C     0.3332   -9.2822
            8   C2x C     1.0536   -8.8686
            9   C1y C     1.0571   -8.0394
            10  C1y C     0.3403   -7.6239
            11  C1a C    -1.0911   -6.7917
            12  O1a O     0.3438   -6.7947
            13  O1a O     1.7775   -7.6300
BOND        14
            1     3   6 2
            2     5   4 2
            3     4   1 1
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 1
            9    10   5 1
            10    4  11 1
            11    1   2 2
            12   10  12 1 #Up
            13    2   3 1
            14    9  13 1 #Up


entry: C14084
name: --- - 1,2-Dihydroxy-8-methylnaphthalene
formula: C11H10O2
kcf:
ATOM        13
            1   C8x C    -1.6958  -16.2917
            2   C8x C    -1.6958  -17.1208
            3   C8x C    -0.9755  -17.5375
            4   C8y C    -0.9755  -15.8792
            5   C8y C    -0.2593  -16.2917
            6   C8y C    -0.2628  -17.1208
            7   C8x C     0.4499  -17.5405
            8   C8x C     1.1703  -17.1269
            9   C8y C     1.1738  -16.2978
            10  C8y C     0.4569  -15.8822
            11  C1a C    -0.9744  -15.0500
            12  O1a O     0.4604  -15.0531
            13  O1a O     1.8942  -15.8883
BOND        14
            1     3   6 2
            2     5   4 2
            3     4   1 1
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10   5 1
            10    4  11 1
            11    1   2 2
            12   10  12 1
            13    2   3 1
            14    9  13 1


entry: C14085
name: --- - 2-Hydroxy-8-methylchromene-2-carboxylate
formula: C11H10O4
kcf:
ATOM        15
            1   C8x C    -1.4333  -24.0833
            2   C8x C    -1.4333  -24.9083
            3   C8x C    -0.7171  -25.3208
            4   C8y C    -0.7171  -23.6708
            5   C8y C    -0.0051  -24.0833
            6   C8y C    -0.0087  -24.9083
            7   C2x C     0.7040  -25.3239
            8   C2x C     1.4203  -24.9144
            9   C1z C     1.4238  -24.0894
            10  O2x O     0.7111  -23.6739
            11  O1a O     2.1692  -24.4550
            12  C6a C     1.8292  -23.3708
            13  O6a O     2.6541  -23.3626
            14  O6a O     1.4096  -22.6605
            15  C1a C    -0.7161  -22.8458
BOND        16
            1     4   1 1
            2     5   6 1
            3     6   7 1
            4     7   8 2
            5     8   9 1
            6     9  10 1
            7    10   5 1
            8     9  11 1
            9     1   2 2
            10    9  12 1
            11    2   3 1
            12   12  13 1
            13    3   6 2
            14   12  14 2
            15    5   4 2
            16    4  15 1


entry: C14086
name: --- - 2-Hydroxy-3-methylbenzalpyruvate
formula: C11H10O4
kcf:
ATOM        15
            1   C8x C    -1.0875  -31.9667
            2   C8x C    -1.0875  -32.7917
            3   C8x C    -0.3713  -33.2042
            4   C8y C    -0.3713  -31.5542
            5   C8y C     0.3407  -31.9667
            6   C8y C     0.3372  -32.7917
            7   C2b C     1.0499  -33.2072
            8   C2b C     1.7661  -32.7978
            9   C5a C     1.7696  -31.9728
            10  O1a O     1.0569  -31.5572
            11  O5a O     2.5150  -32.3383
            12  C6a C     2.1750  -31.2542
            13  O6a O     3.0000  -31.2459
            14  O6a O     1.7554  -30.5438
            15  C1a C    -0.3703  -30.7292
BOND        15
            1     4   1 1
            2     5   6 1
            3     6   7 1
            4     7   8 2
            5     8   9 1
            6    10   5 1
            7     9  11 2
            8     1   2 2
            9     9  12 1
            10    2   3 1
            11   12  13 1
            12    3   6 2
            13   12  14 2
            14    5   4 2
            15    4  15 1


entry: C14087
name: --- - 3-Methylsalicylaldehyde - 2-Hydroxy-3-methylbenzaldehyde
formula: C8H8O2
kcf:
ATOM        10
            1   C8x C    -0.4958  -40.4167
            2   C8x C    -0.4958  -41.2458
            3   C8x C     0.2245  -41.6625
            4   C8y C     0.2245  -40.0000
            5   C8y C     0.9407  -40.4167
            6   C8y C     0.9372  -41.2458
            7   C4a C     1.6540  -41.6655
            8   O4a O     2.3744  -41.2519
            9   O1a O     1.6611  -40.0031
            10  C1a C     0.2256  -39.1708
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   4 2
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     9   5 1
            9     4   1 1
            10    4  10 1


entry: C14088
name: --- - 3-Methylsalicylate
formula: C8H8O3
kcf:
ATOM        11
            1   C8x C    -0.3292  -48.1792
            2   C8x C    -0.3292  -49.0083
            3   C8x C     0.3912  -49.4250
            4   C8y C     0.3912  -47.7667
            5   C8y C     1.1074  -48.1792
            6   C8y C     1.1038  -49.0083
            7   C6a C     1.8207  -49.4280
            8   O6a O     2.5411  -49.0144
            9   O1a O     1.8278  -47.7697
            10  C1a C     0.3922  -46.9375
            11  O6a O     1.8172  -50.2572
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   4 2
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     9   5 1
            9     4   1 1
            10    4  10 1
            11    7  11 1


entry: C14089
name: --- - 1-Hydroxymethylnaphthalene - 1-Naphthalenemethanol
formula: C11H10O
kcf:
ATOM        12
            1   C8x C     6.6958   -0.9333
            2   C8x C     6.6958   -1.7625
            3   C8x C     7.4162   -2.1792
            4   C8y C     7.4162   -0.5208
            5   C8y C     8.1324   -0.9333
            6   C8y C     8.1288   -1.7625
            7   C8x C     8.8457   -2.1822
            8   C8x C     9.5661   -1.7686
            9   C8x C     9.5696   -0.9394
            10  C8x C     8.8528   -0.5239
            11  C1b C     7.4172    0.3083
            12  O1a O     8.1364    0.7241
BOND        13
            1     2   3 1
            2     3   6 2
            3     5   4 2
            4     4   1 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10   5 1
            11    4  11 1
            12    1   2 2
            13   11  12 1


entry: C14090
name: --- - 1-Naphthaldehyde - 1-Formylnaphthalene
formula: C11H8O
kcf:
ATOM        12
            1   C8x C    16.0042   -0.9667
            2   C8x C    16.0042   -1.7958
            3   C8x C    16.7245   -2.2125
            4   C8y C    16.7245   -0.5542
            5   C8y C    17.4407   -0.9667
            6   C8y C    17.4372   -1.7958
            7   C8x C    18.1540   -2.2155
            8   C8x C    18.8744   -1.8019
            9   C8x C    18.8780   -0.9728
            10  C8x C    18.1611   -0.5572
            11  C4a C    16.7256    0.2750
            12  O4a O    17.4447    0.6908
BOND        13
            1     2   3 1
            2     3   6 2
            3     5   4 2
            4     4   1 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10   5 1
            11    4  11 1
            12    1   2 2
            13   11  12 2


entry: C14091
name: --- - 1-Naphthoic acid - 1-Carboxynaphthalene - alpha-Naphthoic acid
formula: C11H8O2
kcf:
ATOM        13
            1   C8x C    24.7167   -1.0833
            2   C8x C    24.7167   -1.9125
            3   C8x C    25.4370   -2.3292
            4   C8y C    25.4370   -0.6708
            5   C8y C    26.1532   -1.0833
            6   C8y C    26.1497   -1.9125
            7   C8x C    26.8665   -2.3322
            8   C8x C    27.5869   -1.9186
            9   C8x C    27.5905   -1.0894
            10  C8x C    26.8736   -0.6739
            11  C6a C    25.4381    0.1583
            12  O6a O    26.1572    0.5741
            13  O6a O    24.7199    0.5759
BOND        14
            1     3   6 2
            2     5   4 2
            3     4   1 1
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10   5 1
            10    4  11 1
            11    1   2 2
            12   11  12 2
            13    2   3 1
            14   11  13 1


entry: C14092
name: --- - cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene
formula: C11H10O4
kcf:
ATOM        15
            1   C8x C    24.7417   -8.2458
            2   C8x C    24.7417   -9.0750
            3   C8x C    25.4620   -9.4917
            4   C8y C    25.4620   -7.8333
            5   C8y C    26.1782   -8.2458
            6   C8y C    26.1747   -9.0750
            7   C2x C    26.8874   -9.4947
            8   C2x C    27.6078   -9.0811
            9   C1y C    27.6113   -8.2519
            10  C1y C    26.8944   -7.8364
            11  C6a C    25.4631   -7.0042
            12  O6a O    26.1822   -6.5884
            13  O6a O    24.7449   -6.5866
            14  O1a O    26.8980   -7.0072
            15  O1a O    28.3317   -7.8425
BOND        16
            1     4   1 1
            2     5   6 1
            3     6   7 1
            4     7   8 2
            5     8   9 1
            6     9  10 1
            7    10   5 1
            8     4  11 1
            9     1   2 2
            10   11  12 2
            11    2   3 1
            12   11  13 1
            13    3   6 2
            14   10  14 1 #Up
            15    5   4 2
            16    9  15 1 #Up


entry: C14093
name: --- - 1,2-Dihydroxy-8-carboxynaphthalene - 7,8-Dihydroxy-1-naphthalenecarboxylic acid
formula: C11H8O4
kcf:
ATOM        15
            1   C8x C    24.8500  -15.9083
            2   C8x C    24.8500  -16.7375
            3   C8x C    25.5704  -17.1542
            4   C8y C    25.5704  -15.4958
            5   C8y C    26.2865  -15.9083
            6   C8y C    26.2830  -16.7375
            7   C8x C    26.9957  -17.1572
            8   C8x C    27.7161  -16.7436
            9   C8y C    27.7196  -15.9144
            10  C8y C    27.0028  -15.4989
            11  C6a C    25.5714  -14.6667
            12  O6a O    26.2906  -14.2509
            13  O6a O    24.8533  -14.2491
            14  O1a O    27.0063  -14.6697
            15  O1a O    28.4400  -15.5050
BOND        16
            1     4   1 1
            2     5   6 1
            3     6   7 1
            4     7   8 2
            5     8   9 1
            6     9  10 2
            7    10   5 1
            8     4  11 1
            9     1   2 2
            10   11  12 2
            11    2   3 1
            12   11  13 1
            13    3   6 2
            14   10  14 1
            15    5   4 2
            16    9  15 1


entry: C14094
name: --- - 2-Carboxy-2-hydroxy-8-carboxychromene
formula: C11H8O6
kcf:
ATOM        17
            1   C8x C    24.9750  -23.6583
            2   C8x C    24.9750  -24.4875
            3   C8x C    25.6954  -24.9042
            4   C8y C    25.6954  -23.2458
            5   C8y C    26.4074  -23.6583
            6   C8y C    26.4038  -24.4875
            7   C2x C    27.1207  -24.9072
            8   C2x C    27.8411  -24.4936
            9   C1z C    27.8446  -23.6644
            10  O2x O    27.1278  -23.2489
            11  C6a C    25.6964  -22.4167
            12  O6a O    26.4114  -22.0009
            13  O6a O    24.9783  -21.9991
            14  C6a C    28.0542  -22.8583
            15  O1a O    28.6708  -23.6625
            16  O6a O    28.8539  -22.6399
            17  O6a O    27.4672  -22.2786
BOND        18
            1     6   7 1
            2     7   8 2
            3     8   9 1
            4     9  10 1
            5    10   5 1
            6     4  11 1
            7     1   2 2
            8    11  12 2
            9     2   3 1
            10   11  13 1
            11    3   6 2
            12    9  14 1
            13    5   4 2
            14    9  15 1
            15    4   1 1
            16   14  16 2
            17    5   6 1
            18   14  17 1


entry: C14095
name: --- - 2-Hydroxy-3-carboxybenzalpyruvate - 3-(3-Carboxy-3-oxo-1-propenyl)-2-hydroxy-benzoic acid
formula: C11H8O6
kcf:
ATOM        17
            1   C8x C    25.2833  -31.5833
            2   C8x C    25.2833  -32.4125
            3   C8x C    26.0037  -32.8292
            4   C8y C    26.0037  -31.1708
            5   C8y C    26.7157  -31.5833
            6   C8y C    26.7122  -32.4125
            7   C2b C    27.4290  -32.8322
            8   C2b C    28.1494  -32.4186
            9   C5a C    28.1530  -31.5894
            10  O1a O    27.4361  -31.1739
            11  C6a C    26.0047  -30.3417
            12  O6a O    26.7197  -29.9259
            13  O6a O    25.2866  -29.9241
            14  C6a C    28.3625  -30.7833
            15  O5a O    28.9792  -31.5875
            16  O6a O    29.1622  -30.5649
            17  O6a O    27.7755  -30.2036
BOND        17
            1     6   7 1
            2     7   8 2
            3     8   9 1
            4    10   5 1
            5     4  11 1
            6     1   2 2
            7    11  12 2
            8     2   3 1
            9    11  13 1
            10    3   6 2
            11    9  14 1
            12    5   4 2
            13    9  15 2
            14    4   1 1
            15   14  16 2
            16    5   6 1
            17   14  17 1


entry: C14096
name: --- - 3-Formylsalicylic acid - 2-Hydroxyisophthalaldehydic acid
formula: C8H6O4
kcf:
ATOM        12
            1   C8x C    25.6250  -39.9917
            2   C8x C    25.6250  -40.8208
            3   C8x C    26.3454  -41.2375
            4   C8y C    26.3454  -39.5792
            5   C8y C    27.0615  -39.9917
            6   C8y C    27.0580  -40.8208
            7   O1a O    27.7819  -39.5822
            8   C6a C    26.3464  -38.7500
            9   O6a O    27.0656  -38.3342
            10  O6a O    25.6283  -38.3324
            11  C4a C    27.7765  -41.2377
            12  O4a O    28.4953  -40.8213
BOND        12
            1     2   3 1
            2     5   6 1
            3     7   5 1
            4     3   6 2
            5     4   8 1
            6     5   4 2
            7     8   9 2
            8     4   1 1
            9     8  10 1
            10    6  11 1
            11    1   2 2
            12   11  12 2


entry: C14097
name: --- - 2-Hydroxyisophthalic acid - 2-Hydroxy-1,3-benzenedicarboxylic acid
formula: C8H6O5
kcf:
ATOM        13
            1   C8x C    25.7542  -47.4417
            2   C8x C    25.7542  -48.2708
            3   C8x C    26.4745  -48.6833
            4   C8y C    26.4745  -47.0250
            5   C8y C    27.1907  -47.4417
            6   C8y C    27.1872  -48.2708
            7   O1a O    27.9111  -47.0281
            8   C6a C    26.4756  -46.1958
            9   O6a O    27.1947  -45.7842
            10  O6a O    25.7574  -45.7824
            11  C6a C    27.9057  -48.6835
            12  O6a O    28.6245  -48.2713
            13  O6a O    27.9054  -49.5127
BOND        13
            1     5   6 1
            2     7   5 1
            3     3   6 2
            4     4   8 1
            5     5   4 2
            6     8   9 2
            7     4   1 1
            8     8  10 1
            9     6  11 1
            10    1   2 2
            11   11  12 2
            12    2   3 1
            13   11  13 1


entry: C14098
name: --- - 2-Methylnaphthalene - beta-Methylnaphthalene
formula: C11H10
kcf:
ATOM        11
            1   C8y C     5.6250    1.3667
            2   C8x C     5.6250    0.5333
            3   C8x C     6.3454    0.1208
            4   C8x C     6.3454    1.7792
            5   C8y C     7.0574    1.3667
            6   C8y C     7.0538    0.5375
            7   C8x C     7.7707    0.1178
            8   C8x C     8.4911    0.5272
            9   C8x C     8.4946    1.3564
            10  C8x C     7.7778    1.7761
            11  C1a C     4.9066    1.7795
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   4 2
            5     4   1 1
            6     5   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10   5 1
            12    1  11 1


entry: C14099
name: --- - 2-Naphthaldehyde - 2-Naphthalenecarboxaldehyde
formula: C11H8O
kcf:
ATOM        12
            1   C8y C     5.8917  -11.9125
            2   C8x C     5.8917  -12.7458
            3   C8x C     6.6120  -13.1583
            4   C8x C     6.6120  -11.5000
            5   C8y C     7.3282  -11.9125
            6   C8y C     7.3247  -12.7417
            7   C8x C     8.0415  -13.1614
            8   C8x C     8.7619  -12.7519
            9   C8x C     8.7655  -11.9228
            10  C8x C     8.0486  -11.5031
            11  C4a C     5.1732  -11.4996
            12  O4a O     4.4544  -11.9118
BOND        13
            1     2   3 1
            2     3   6 2
            3     5   4 2
            4     4   1 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10   5 1
            11    1  11 1
            12    1   2 2
            13   11  12 2


entry: C14100
name: --- - 4-Formylsalicylic acid - 4-Formyl-2-hydroxybenzoic acid
formula: C8H6O4
kcf:
ATOM        12
            1   C8y C    -2.7167  -11.7417
            2   C8x C    -2.7167  -12.5708
            3   C8x C    -1.9963  -12.9833
            4   C8x C    -1.9963  -11.3250
            5   C8y C    -1.2801  -11.7417
            6   C8y C    -1.2837  -12.5708
            7   C6a C    -0.5668  -12.9864
            8   O1a O    -0.5597  -11.3281
            9   C4a C    -3.4351  -11.3246
            10  O4a O    -4.1539  -11.7409
            11  O6a O    -0.5703  -13.8155
            12  O6a O     0.1494  -12.5769
BOND        12
            1     2   3 1
            2     3   6 2
            3     5   6 1
            4     6   7 1
            5     8   5 1
            6     5   4 2
            7     1   9 1
            8     4   1 1
            9     9  10 2
            10    7  11 2
            11    1   2 2
            12    7  12 1


entry: C14101
name: --- - 2-Naphthoic acid - 2-Naphthalenecarboxylic acid - beta-Naphthoic acid
formula: C11H8O2
kcf:
ATOM        13
            1   C8y C     6.0000  -19.9625
            2   C8x C     6.0000  -20.7917
            3   C8x C     6.7204  -21.2083
            4   C8x C     6.7204  -19.5500
            5   C8y C     7.4365  -19.9625
            6   C8y C     7.4330  -20.7917
            7   C8x C     8.1499  -21.2114
            8   C8x C     8.8703  -20.7978
            9   C8x C     8.8738  -19.9686
            10  C8x C     8.1569  -19.5531
            11  C6a C     5.2816  -19.5496
            12  O6a O     4.5627  -19.9618
            13  O6a O     5.2820  -18.7205
BOND        14
            1     3   6 2
            2     5   4 2
            3     4   1 1
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10   5 1
            10    1  11 1
            11    1   2 2
            12   11  12 2
            13    2   3 1
            14   11  13 1


entry: C14102
name: --- - cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene
formula: C11H12O2
kcf:
ATOM        13
            1   C8y C    14.6958    1.0792
            2   C8x C    14.6958    0.2500
            3   C8x C    15.4162   -0.1667
            4   C8x C    15.4162    1.4917
            5   C8y C    16.1324    1.0792
            6   C8y C    16.1288    0.2500
            7   C2x C    16.8457   -0.1697
            8   C2x C    17.5661    0.2439
            9   C1y C    17.5696    1.0731
            10  C1y C    16.8528    1.4886
            11  C1a C    13.9774    1.4920
            12  O1a O    16.8563    2.3178
            13  O1a O    18.2900    1.4825
BOND        14
            1     3   6 2
            2     5   4 2
            3     4   1 1
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 1
            9    10   5 1
            10    1  11 1
            11    1   2 2
            12   10  12 1 #Up
            13    2   3 1
            14    9  13 1 #Up


entry: C14103
name: --- - 4-Methylsalicylate - m-Cresotic acid - 2-Hydroxy-4-methylbenzoic acid
formula: C8H8O3
kcf:
ATOM        11
            1   C8y C    24.2167    1.1417
            2   C8x C    24.2167    0.3125
            3   C8x C    24.9370   -0.1000
            4   C8x C    24.9370    1.5583
            5   C8y C    25.6490    1.1417
            6   C8y C    25.6455    0.3125
            7   C6a C    26.3624   -0.1030
            8   O1a O    26.3694    1.5553
            9   C1a C    23.4982    1.5587
            10  O6a O    27.0828    0.3064
            11  O6a O    26.3589   -0.9322
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   6 1
            5     6   7 1
            6     8   5 1
            7     5   4 2
            8     1   9 1
            9     4   1 1
            10    7  10 2
            11    7  11 1


entry: C14104
name: --- - cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene
formula: C11H12O3
kcf:
ATOM        14
            1   C8y C    15.0875   -4.4583
            2   C8x C    15.0875   -5.2875
            3   C8x C    15.8079   -5.7042
            4   C8x C    15.8079   -4.0458
            5   C8y C    16.5199   -4.4583
            6   C8y C    16.5163   -5.2875
            7   C2x C    17.2332   -5.7072
            8   C2x C    17.9536   -5.2936
            9   C1y C    17.9571   -4.4644
            10  C1y C    17.2403   -4.0489
            11  C1b C    14.3691   -4.0455
            12  O1a O    13.6502   -4.4576
            13  O1a O    17.2438   -3.2197
            14  O1a O    18.6775   -4.0550
BOND        15
            1     5   4 2
            2     4   1 1
            3     5   6 1
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 1
            8    10   5 1
            9     1  11 1
            10    1   2 2
            11   11  12 1
            12    2   3 1
            13   10  13 1 #Up
            14    3   6 2
            15    9  14 1 #Up


entry: C14105
name: --- - 1,2-Dihydroxy-7-hydroxymethylnaphthalene
formula: C11H10O3
kcf:
ATOM        14
            1   C8y C    15.2833  -12.3375
            2   C8x C    15.2833  -13.1667
            3   C8x C    16.0037  -13.5833
            4   C8x C    16.0037  -11.9250
            5   C8y C    16.7157  -12.3375
            6   C8y C    16.7122  -13.1667
            7   C8x C    17.4290  -13.5864
            8   C8x C    18.1494  -13.1728
            9   C8y C    18.1530  -12.3436
            10  C8y C    17.4361  -11.9281
            11  C1b C    14.5649  -11.9246
            12  O1a O    13.8461  -12.3368
            13  O1a O    17.4396  -11.0989
            14  O1a O    18.8733  -11.9342
BOND        15
            1     5   4 2
            2     4   1 1
            3     5   6 1
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     1  11 1
            10    1   2 2
            11   11  12 1
            12    2   3 1
            13   10  13 1
            14    3   6 2
            15    9  14 1


entry: C14106
name: --- - 2-Hydroxy-7-hydroxymethylchromene-2-carboxylate
formula: C11H10O5
kcf:
ATOM        16
            1   C8y C    15.3708  -19.5917
            2   C8x C    15.3708  -20.4167
            3   C8x C    16.0870  -20.8292
            4   C8x C    16.0870  -19.1792
            5   C8y C    16.7990  -19.5917
            6   C8y C    16.7955  -20.4167
            7   C2x C    17.5082  -20.8322
            8   C2x C    18.2244  -20.4228
            9   C1z C    18.2280  -19.5978
            10  O2x O    17.5153  -19.1822
            11  C1b C    14.6566  -19.1788
            12  O1a O    13.9419  -19.5909
            13  O1a O    18.9733  -19.9633
            14  C6a C    18.6333  -18.8792
            15  O6a O    19.4583  -18.8709
            16  O6a O    18.2137  -18.1688
BOND        17
            1     5   6 1
            2     6   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 1
            6    10   5 1
            7     1  11 1
            8     1   2 2
            9    11  12 1
            10    2   3 1
            11    9  13 1
            12    3   6 2
            13    9  14 1
            14    5   4 2
            15   14  15 1
            16    4   1 1
            17   14  16 2


entry: C14107
name: --- - 2-Hydroxy-4-hydroxymethylbenzalpyruvate
formula: C11H10O5
kcf:
ATOM        16
            1   C8y C    15.4917  -26.8792
            2   C8x C    15.4917  -27.7042
            3   C8x C    16.2079  -28.1167
            4   C8x C    16.2079  -26.4667
            5   C8y C    16.9199  -26.8792
            6   C8y C    16.9163  -27.7042
            7   C2b C    17.6290  -28.1197
            8   C2b C    18.3453  -27.7103
            9   C5a C    18.3488  -26.8853
            10  O1a O    17.6361  -26.4697
            11  C1b C    14.7774  -26.4663
            12  O1a O    14.0627  -26.8784
            13  O5a O    19.0942  -27.2508
            14  C6a C    18.7542  -26.1667
            15  O6a O    19.5791  -26.1584
            16  O6a O    18.3346  -25.4563
BOND        16
            1     5   6 1
            2     6   7 1
            3     7   8 2
            4     8   9 1
            5    10   5 1
            6     1  11 1
            7     1   2 2
            8    11  12 1
            9     2   3 1
            10    9  13 2
            11    3   6 2
            12    9  14 1
            13    5   4 2
            14   14  15 1
            15    4   1 1
            16   14  16 2


entry: C14108
name: --- - 4-Hydroxymethylsalicylaldehyde - 2-Hydroxy-4-hydroxymethyl-benzaldehyde
formula: C8H8O3
kcf:
ATOM        11
            1   C8y C    15.8042  -34.2208
            2   C8x C    15.8042  -35.0458
            3   C8x C    16.5204  -35.4583
            4   C8x C    16.5204  -33.8083
            5   C8y C    17.2324  -34.2208
            6   C8y C    17.2288  -35.0458
            7   C4a C    17.9415  -35.4614
            8   O1a O    17.9486  -33.8114
            9   C1b C    15.0899  -33.8080
            10  O1a O    14.3752  -34.2201
            11  O4a O    18.6578  -35.0519
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   6 1
            5     6   7 1
            6     8   5 1
            7     5   4 2
            8     1   9 1
            9     4   1 1
            10    9  10 1
            11    7  11 2


entry: C14109
name: --- - 4-Hydroxymethylsalicylate - 2-Hydroxy-4-hydroxymethylbenzoic acid
formula: C8H8O4
kcf:
ATOM        12
            1   C8y C    16.0958  -41.8458
            2   C8x C    16.0958  -42.6708
            3   C8x C    16.8120  -43.0833
            4   C8x C    16.8120  -41.4333
            5   C8y C    17.5240  -41.8458
            6   C8y C    17.5205  -42.6708
            7   C6a C    18.2332  -43.0864
            8   O1a O    18.2403  -41.4364
            9   C1b C    15.3816  -41.4330
            10  O1a O    14.6669  -41.8451
            11  O6a O    18.9494  -42.6769
            12  O6a O    18.2297  -43.9114
BOND        12
            1     2   3 1
            2     3   6 2
            3     5   6 1
            4     6   7 1
            5     8   5 1
            6     5   4 2
            7     1   9 1
            8     4   1 1
            9     9  10 1
            10    7  11 2
            11    1   2 2
            12    7  12 1


entry: C14110
name: --- - 4-Hydroxymethylcatechol
formula: C7H8O3
kcf:
ATOM        10
            1   C8y C    16.2625  -49.6333
            2   C8x C    16.2625  -50.4625
            3   C8x C    16.9787  -50.8792
            4   C8x C    16.9787  -49.2208
            5   C8y C    17.6949  -49.6333
            6   C8y C    17.6913  -50.4625
            7   O1a O    18.4082  -50.8822
            8   O1a O    18.4153  -49.2239
            9   C1b C    15.5441  -49.2205
            10  O1a O    14.8252  -49.6326
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   6 1
            5     6   7 1
            6     8   5 1
            7     5   4 2
            8     1   9 1
            9     4   1 1
            10    9  10 1


entry: C14111
name: --- - 5,6,7,8-Tetrahydro-2-naphthoic acid
formula: C11H12O2
kcf:
ATOM        13
            1   C8y C     6.3708   -6.6958
            2   C8x C     6.3708   -7.5250
            3   C8x C     7.0912   -7.9417
            4   C8x C     7.0912   -6.2833
            5   C8y C     7.8074   -6.6958
            6   C8y C     7.8038   -7.5250
            7   C1x C     8.5207   -7.9447
            8   C1x C     9.2411   -7.5311
            9   C1x C     9.2446   -6.7019
            10  C1x C     8.5278   -6.2864
            11  C6a C     5.6524   -6.2830
            12  O6a O     4.9336   -6.6951
            13  O6a O     5.6528   -5.4538
BOND        14
            1     3   6 2
            2     5   4 2
            3     4   1 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10   5 1
            10    1  11 1
            11    1   2 2
            12   11  12 2
            13    2   3 1
            14   11  13 1


entry: C14112
name: --- - cis-2-Carboxycyclohexyl-acetic acid
formula: C9H14O4
kcf:
ATOM        13
            1   C1y C     7.8375  -21.6667
            2   C1y C     7.8375  -22.4958
            3   C1x C     8.5579  -22.9125
            4   C1x C     8.5579  -21.2542
            5   C1x C     9.2740  -21.6667
            6   C1x C     9.2705  -22.4958
            7   C6a C     7.4008  -20.9625
            8   O6a O     6.5724  -20.9845
            9   O6a O     7.7943  -20.2327
            10  C1b C     7.1229  -22.9080
            11  C6a C     6.4086  -22.4953
            12  O6a O     5.6939  -22.9075
            13  O6a O     6.4089  -21.6703
BOND        13
            1     2   3 1
            2     1   7 1 #Up
            3     3   6 1
            4     7   8 2
            5     5   4 1
            6     7   9 1
            7     4   1 1
            8     2  10 1 #Up
            9    10  11 1
            10    1   2 1
            11   11  12 1
            12    5   6 1
            13   11  13 2


entry: C14113
name: --- - Decahydro-2-naphthoic acid - Decahydro-2-naphthalenecarboxylic acid
formula: C11H18O2
kcf:
ATOM        13
            1   C1y C    17.9625  -13.6708
            2   C1x C    17.9625  -14.5000
            3   C1x C    18.6829  -14.9167
            4   C1x C    18.6829  -13.2583
            5   C1y C    19.3990  -13.6708
            6   C1y C    19.3955  -14.5000
            7   C1x C    20.1124  -14.9197
            8   C1x C    20.8328  -14.5061
            9   C1x C    20.8363  -13.6769
            10  C1x C    20.1194  -13.2614
            11  C6a C    17.2441  -13.2580
            12  O6a O    16.5252  -13.6701
            13  O6a O    17.2445  -12.4288
BOND        14
            1     3   6 1
            2     5   4 1
            3     4   1 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10   5 1
            10    1  11 1
            11    1   2 1
            12   11  12 2
            13    2   3 1
            14   11  13 1


entry: C14114
name: --- - Tetralin - 1,2,3,4-Tetrahydronaphthalene
formula: C10H12
kcf:
ATOM        10
            1   C8x C    17.3375   -6.9042
            2   C8x C    17.3375   -7.7333
            3   C8x C    18.0579   -8.1500
            4   C8x C    18.0579   -6.4917
            5   C8y C    18.7740   -6.9042
            6   C8y C    18.7705   -7.7333
            7   C1x C    19.4874   -8.1530
            8   C1x C    20.2078   -7.7394
            9   C1x C    20.2113   -6.9103
            10  C1x C    19.4944   -6.4947
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   4 2
            5     4   1 1
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10   5 1


entry: C14115
name: --- - Naphthyl-2-methyl-succinic acid
formula: C15H14O4
kcf:
ATOM        19
            1   C8y C     3.5750   -6.5208
            2   C8x C     3.5750   -7.3500
            3   C8x C     4.2954   -7.7667
            4   C8x C     4.2954   -6.1083
            5   C8y C     5.0115   -6.5208
            6   C8y C     5.0080   -7.3500
            7   C8x C     5.7249   -7.7697
            8   C8x C     6.4453   -7.3561
            9   C8x C     6.4488   -6.5269
            10  C8x C     5.7319   -6.1114
            11  C1b C     2.8566   -6.1080
            12  C1c C     2.1429   -6.5219
            13  C6a C     1.4276   -6.1108
            14  C1b C     2.1446   -7.3469
            15  C6a C     1.4309   -7.7608
            16  O6a O     0.7140   -6.5247
            17  O6a O     1.4260   -5.2858
            18  O6a O     0.7156   -7.3497
            19  O6a O     1.4326   -8.5858
BOND        20
            1     8   9 1
            2     9  10 2
            3    10   5 1
            4     1  11 1
            5     1   2 2
            6    11  12 1
            7     2   3 1
            8    12  13 1
            9     3   6 2
            10   12  14 1
            11    5   4 2
            12   14  15 1
            13    4   1 1
            14   13  16 2
            15    5   6 1
            16   13  17 1
            17    6   7 1
            18   15  18 2
            19    7   8 2
            20   15  19 1


entry: C14116
name: --- - Naphthyl-2-methyl-succinyl-CoA
formula: C36H48N7O19P3S
kcf:
ATOM        66
            1   C8y C     8.3333   -9.4875
            2   C8x C     8.3333  -10.3167
            3   C8x C     9.0537  -10.7333
            4   C8x C     9.0537   -9.0750
            5   C8y C     9.7699   -9.4875
            6   C8y C     9.7663  -10.3167
            7   C8x C    10.4832  -10.7364
            8   C8x C    11.2036  -10.3228
            9   C8x C    11.2071   -9.4936
            10  C8x C    10.4903   -9.0781
            11  C1b C     7.6149   -9.0746
            12  C1c C     6.9013   -9.4886
            13  C5a C     6.1860   -9.0775
            14  C1b C     6.9029  -10.3136
            15  C6a C     6.1893  -10.7275
            16  O5a O     5.4723   -9.4914
            17  O6a O     5.4740  -10.3164
            18  O6a O     6.1909  -11.5525
            19  S2a S     6.1792   -8.2500
            20  N4y N     2.1415   -3.5699
            21  C1y C     1.8311   -4.8734
            22  C8y C     0.8311   -3.5699
            23  C8x C     2.1449   -2.8148
            24  O2x O     1.2105   -4.4251
            25  C1y C     1.6036   -5.5803
            26  C8y C     0.8311   -2.8148
            27  N5x N     0.1725   -3.9561
            28  N5x N     1.4898   -2.4320
            29  C1y C     0.6001   -4.8630
            30  C1y C     0.8380   -5.5803
            31  O1a O     2.0449   -6.1837
            32  C8y C     0.1725   -2.4389
            33  C8x C    -0.4758   -3.5699
            34  C1b C    -0.0999   -4.6423
            35  O2b O     0.4553   -6.1182
            36  N5x N    -0.4758   -2.8148
            37  N1a N     0.1725   -1.6878
            38  O2b O    -1.1275   -5.1286
            39  P1b P    -0.3413   -6.1113
            40  P1b P    -2.3240   -5.1423
            41  O1c O    -0.2861   -5.3975
            42  O1c O    -1.0757   -6.1286
            43  O3b O    -0.3482   -6.8665
            44  O2c O    -2.3240   -6.7286
            45  O1c O    -2.3171   -4.3837
            46  O3b O    -3.0758   -5.1286
            47  P1b P    -2.3206   -8.2596
            48  O2b O    -1.5378   -8.2424
            49  O1c O    -2.3309   -9.1458
            50  O3b O    -3.0723   -8.2458
            51  C1b C    -0.8930   -7.8699
            52  C1d C    -0.2413   -8.2424
            53  C1c C     0.4070   -7.8699
            54  C1a C    -0.2516   -8.9113
            55  C1a C    -0.2585   -7.4699
            56  C5a C     1.0587   -8.2424
            57  O1a O     0.4070   -7.1182
            58  N1b N     1.7070   -7.8699
            59  O5a O     1.0587   -8.9941
            60  C1b C     2.3553   -8.2424
            61  C1b C     3.0070   -7.8699
            62  C5a C     3.6553   -8.2424
            63  N1b N     4.3036   -7.8699
            64  O5a O     3.6553   -8.9941
            65  C1b C     4.9553   -8.2424
            66  C1b C     5.6036   -7.8665
BOND        70
            1     1   2 2
            2    11  12 1
            3     2   3 1
            4    12  13 1
            5     3   6 2
            6    12  14 1
            7     5   4 2
            8    14  15 1
            9     4   1 1
            10   13  16 2
            11    5   6 1
            12   15  17 2
            13    6   7 1
            14   15  18 1
            15    7   8 2
            16   13  19 1
            17    8   9 1
            18    9  10 2
            19   10   5 1
            20    1  11 1
            21   21  20 1 #Up
            22   20  22 1
            23   20  23 1
            24   21  24 1
            25   21  25 1
            26   22  26 2
            27   22  27 1
            28   23  28 2
            29   24  29 1
            30   25  30 1
            31   25  31 1 #Down
            32   26  32 1
            33   27  33 2
            34   29  34 1 #Up
            35   30  35 1 #Down
            36   32  36 2
            37   32  37 1
            38   34  38 1
            39   35  39 1
            40   38  40 1
            41   39  41 1
            42   39  42 1
            43   39  43 2
            44   40  44 1
            45   40  45 1
            46   40  46 2
            47   44  47 1
            48   47  48 1
            49   47  49 1
            50   47  50 2
            51   48  51 1
            52   51  52 1
            53   52  53 1
            54   52  54 1
            55   52  55 1
            56   53  56 1
            57   53  57 1
            58   56  58 1
            59   56  59 2
            60   58  60 1
            61   60  61 1
            62   61  62 1
            63   62  63 1
            64   62  64 2
            65   63  65 1
            66   65  66 1
            67   66  19 1
            68   26  28 1
            69   29  30 1
            70   33  36 1


entry: C14117
name: --- - Naphthyl-2-methylene-succinyl-CoA
formula: C36H46N7O19P3S
kcf:
ATOM        66
            1   C8y C     9.2917  -28.7375
            2   C8x C     9.2917  -29.5667
            3   C8x C    10.0120  -29.9833
            4   C8x C    10.0120  -28.3250
            5   C8y C    10.7282  -28.7375
            6   C8y C    10.7247  -29.5667
            7   C8x C    11.4415  -29.9864
            8   C8x C    12.1619  -29.5728
            9   C8x C    12.1655  -28.7436
            10  C8x C    11.4486  -28.3281
            11  C2b C     8.5732  -28.3246
            12  C2c C     7.8596  -28.7386
            13  C5a C     7.1443  -28.3275
            14  C1b C     7.8612  -29.5636
            15  C6a C     7.1476  -29.9775
            16  O5a O     6.4307  -28.7414
            17  O6a O     6.4323  -29.5664
            18  O6a O     7.1492  -30.8025
            19  S2a S     7.1375  -27.5000
            20  N4y N     3.0999  -22.8199
            21  C1y C     2.7895  -24.1234
            22  C8y C     1.7895  -22.8199
            23  C8x C     3.1033  -22.0648
            24  O2x O     2.1689  -23.6751
            25  C1y C     2.5620  -24.8303
            26  C8y C     1.7895  -22.0648
            27  N5x N     1.1309  -23.2061
            28  N5x N     2.4482  -21.6820
            29  C1y C     1.5585  -24.1130
            30  C1y C     1.7964  -24.8303
            31  O1a O     3.0033  -25.4337
            32  C8y C     1.1309  -21.6889
            33  C8x C     0.4826  -22.8199
            34  C1b C     0.8585  -23.8923
            35  O2b O     1.4137  -25.3682
            36  N5x N     0.4826  -22.0648
            37  N1a N     1.1309  -20.9378
            38  O2b O    -0.1691  -24.3786
            39  P1b P     0.6171  -25.3613
            40  P1b P    -1.3656  -24.3923
            41  O1c O     0.6723  -24.6475
            42  O1c O    -0.1173  -25.3786
            43  O3b O     0.6102  -26.1165
            44  O2c O    -1.3656  -25.9786
            45  O1c O    -1.3587  -23.6337
            46  O3b O    -2.1174  -24.3786
            47  P1b P    -1.3622  -27.5096
            48  O2b O    -0.5794  -27.4924
            49  O1c O    -1.3725  -28.3958
            50  O3b O    -2.1139  -27.4958
            51  C1b C     0.0654  -27.1199
            52  C1d C     0.7171  -27.4924
            53  C1c C     1.3654  -27.1199
            54  C1a C     0.7068  -28.1613
            55  C1a C     0.6999  -26.7199
            56  C5a C     2.0171  -27.4924
            57  O1a O     1.3654  -26.3682
            58  N1b N     2.6654  -27.1199
            59  O5a O     2.0171  -28.2441
            60  C1b C     3.3137  -27.4924
            61  C1b C     3.9654  -27.1199
            62  C5a C     4.6137  -27.4924
            63  N1b N     5.2620  -27.1199
            64  O5a O     4.6137  -28.2441
            65  C1b C     5.9137  -27.4924
            66  C1b C     6.5620  -27.1165
BOND        70
            1     1   2 2
            2    11  12 2
            3     2   3 1
            4    12  13 1
            5     3   6 2
            6    12  14 1
            7     5   4 2
            8    14  15 1
            9     4   1 1
            10   13  16 2
            11    5   6 1
            12   15  17 2
            13    6   7 1
            14   15  18 1
            15    7   8 2
            16   13  19 1
            17    8   9 1
            18    9  10 2
            19   10   5 1
            20    1  11 1
            21   21  20 1 #Up
            22   20  22 1
            23   20  23 1
            24   21  24 1
            25   21  25 1
            26   22  26 2
            27   22  27 1
            28   23  28 2
            29   24  29 1
            30   25  30 1
            31   25  31 1 #Down
            32   26  32 1
            33   27  33 2
            34   29  34 1 #Up
            35   30  35 1 #Down
            36   32  36 2
            37   32  37 1
            38   34  38 1
            39   35  39 1
            40   38  40 1
            41   39  41 1
            42   39  42 1
            43   39  43 2
            44   40  44 1
            45   40  45 1
            46   40  46 2
            47   44  47 1
            48   47  48 1
            49   47  49 1
            50   47  50 2
            51   48  51 1
            52   51  52 1
            53   52  53 1
            54   52  54 1
            55   52  55 1
            56   53  56 1
            57   53  57 1
            58   56  58 1
            59   56  59 2
            60   58  60 1
            61   60  61 1
            62   61  62 1
            63   62  63 1
            64   62  64 2
            65   63  65 1
            66   65  66 1
            67   66  19 1
            68   26  28 1
            69   29  30 1
            70   33  36 1


entry: C14118
name: --- - Naphthyl-2-hydroxymethyl-succinyl CoA
formula: C36H48N7O20P3S
kcf:
ATOM        67
            1   C8y C    26.4292   -7.3042
            2   C8x C    26.4292   -8.1333
            3   C8x C    27.1495   -8.5500
            4   C8x C    27.1495   -6.8917
            5   C8y C    27.8657   -7.3042
            6   C8y C    27.8622   -8.1333
            7   C8x C    28.5790   -8.5530
            8   C8x C    29.2994   -8.1394
            9   C8x C    29.3030   -7.3103
            10  C8x C    28.5861   -6.8947
            11  C1c C    25.7107   -6.8913
            12  C1c C    24.9971   -7.3052
            13  C5a C    24.2818   -6.8942
            14  C1b C    24.9987   -8.1302
            15  C6a C    24.2851   -8.5441
            16  O5a O    23.5682   -7.3081
            17  O6a O    23.5698   -8.1331
            18  O6a O    24.2867   -9.3691
            19  S2a S    24.2750   -6.0667
            20  N4y N    20.2374   -1.3866
            21  C1y C    19.9270   -2.6901
            22  C8y C    18.9270   -1.3866
            23  C8x C    20.2408   -0.6315
            24  O2x O    19.3064   -2.2418
            25  C1y C    19.6995   -3.3970
            26  C8y C    18.9270   -0.6315
            27  N5x N    18.2684   -1.7728
            28  N5x N    19.5857   -0.2487
            29  C1y C    18.6960   -2.6797
            30  C1y C    18.9339   -3.3970
            31  O1a O    20.1408   -4.0004
            32  C8y C    18.2684   -0.2556
            33  C8x C    17.6201   -1.3866
            34  C1b C    17.9960   -2.4590
            35  O2b O    18.5512   -3.9349
            36  N5x N    17.6201   -0.6315
            37  N1a N    18.2684    0.4956
            38  O2b O    16.9684   -2.9453
            39  P1b P    17.7546   -3.9280
            40  P1b P    15.7719   -2.9590
            41  O1c O    17.8098   -3.2142
            42  O1c O    17.0202   -3.9453
            43  O3b O    17.7477   -4.6832
            44  O2c O    15.7719   -4.5453
            45  O1c O    15.7788   -2.2004
            46  O3b O    15.0201   -2.9453
            47  P1b P    15.7753   -6.0763
            48  O2b O    16.5581   -6.0591
            49  O1c O    15.7650   -6.9625
            50  O3b O    15.0236   -6.0625
            51  C1b C    17.2029   -5.6866
            52  C1d C    17.8546   -6.0591
            53  C1c C    18.5029   -5.6866
            54  C1a C    17.8443   -6.7280
            55  C1a C    17.8374   -5.2866
            56  C5a C    19.1546   -6.0591
            57  O1a O    18.5029   -4.9349
            58  N1b N    19.8029   -5.6866
            59  O5a O    19.1546   -6.8108
            60  C1b C    20.4512   -6.0591
            61  C1b C    21.1029   -5.6866
            62  C5a C    21.7512   -6.0591
            63  N1b N    22.3995   -5.6866
            64  O5a O    21.7512   -6.8108
            65  C1b C    23.0512   -6.0591
            66  C1b C    23.6995   -5.6832
            67  O1a O    25.7091   -6.0663
BOND        71
            1    11  12 1
            2     2   3 1
            3    12  13 1
            4     3   6 2
            5    12  14 1
            6     5   4 2
            7    14  15 1
            8     4   1 1
            9    13  16 2
            10    5   6 1
            11   15  17 2
            12    6   7 1
            13   15  18 1
            14    7   8 2
            15   13  19 1
            16    8   9 1
            17    9  10 2
            18   10   5 1
            19    1  11 1
            20   21  20 1 #Up
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 2
            26   22  27 1
            27   23  28 2
            28   24  29 1
            29   25  30 1
            30   25  31 1 #Down
            31   26  32 1
            32   27  33 2
            33   29  34 1 #Up
            34   30  35 1 #Down
            35   32  36 2
            36   32  37 1
            37   34  38 1
            38   35  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   39  43 2
            43   40  44 1
            44   40  45 1
            45   40  46 2
            46   44  47 1
            47   47  48 1
            48   47  49 1
            49   47  50 2
            50   48  51 1
            51   51  52 1
            52   52  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 1
            57   56  58 1
            58   56  59 2
            59   58  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   62  64 2
            64   63  65 1
            65   65  66 1
            66   66  19 1
            67   26  28 1
            68   29  30 1
            69   33  36 1
            70    1   2 2
            71   11  67 1


entry: C14119
name: --- - Naphthyl-2-oxomethyl-succinyl-CoA
formula: C36H46N7O20P3S
kcf:
ATOM        67
            1   C8y C    26.1792  -20.3042
            2   C8x C    26.1792  -21.1333
            3   C8x C    26.8995  -21.5500
            4   C8x C    26.8995  -19.8917
            5   C8y C    27.6157  -20.3042
            6   C8y C    27.6122  -21.1333
            7   C8x C    28.3290  -21.5530
            8   C8x C    29.0494  -21.1394
            9   C8x C    29.0530  -20.3103
            10  C8x C    28.3361  -19.8947
            11  C5a C    25.4607  -19.8913
            12  C1c C    24.7471  -20.3052
            13  C5a C    24.0318  -19.8942
            14  C1b C    24.7487  -21.1302
            15  C6a C    24.0351  -21.5441
            16  O5a O    23.3182  -20.3081
            17  O6a O    23.3198  -21.1331
            18  O6a O    24.0367  -22.3691
            19  S2a S    24.0250  -19.0667
            20  N4y N    19.9874  -14.3866
            21  C1y C    19.6770  -15.6901
            22  C8y C    18.6770  -14.3866
            23  C8x C    19.9908  -13.6315
            24  O2x O    19.0564  -15.2418
            25  C1y C    19.4495  -16.3970
            26  C8y C    18.6770  -13.6315
            27  N5x N    18.0184  -14.7728
            28  N5x N    19.3357  -13.2487
            29  C1y C    18.4460  -15.6797
            30  C1y C    18.6839  -16.3970
            31  O1a O    19.8908  -17.0004
            32  C8y C    18.0184  -13.2556
            33  C8x C    17.3701  -14.3866
            34  C1b C    17.7460  -15.4590
            35  O2b O    18.3012  -16.9349
            36  N5x N    17.3701  -13.6315
            37  N1a N    18.0184  -12.5044
            38  O2b O    16.7184  -15.9453
            39  P1b P    17.5046  -16.9280
            40  P1b P    15.5219  -15.9590
            41  O1c O    17.5598  -16.2142
            42  O1c O    16.7702  -16.9453
            43  O3b O    17.4977  -17.6832
            44  O2c O    15.5219  -17.5453
            45  O1c O    15.5288  -15.2004
            46  O3b O    14.7701  -15.9453
            47  P1b P    15.5253  -19.0763
            48  O2b O    16.3081  -19.0591
            49  O1c O    15.5150  -19.9625
            50  O3b O    14.7736  -19.0625
            51  C1b C    16.9529  -18.6866
            52  C1d C    17.6046  -19.0591
            53  C1c C    18.2529  -18.6866
            54  C1a C    17.5943  -19.7280
            55  C1a C    17.5874  -18.2866
            56  C5a C    18.9046  -19.0591
            57  O1a O    18.2529  -17.9349
            58  N1b N    19.5529  -18.6866
            59  O5a O    18.9046  -19.8108
            60  C1b C    20.2012  -19.0591
            61  C1b C    20.8529  -18.6866
            62  C5a C    21.5012  -19.0591
            63  N1b N    22.1495  -18.6866
            64  O5a O    21.5012  -19.8108
            65  C1b C    22.8012  -19.0591
            66  C1b C    23.4495  -18.6832
            67  O5a O    25.4591  -19.0663
BOND        71
            1    11  12 1
            2     2   3 1
            3    12  13 1
            4     3   6 2
            5    12  14 1
            6     5   4 2
            7    14  15 1
            8     4   1 1
            9    13  16 2
            10    5   6 1
            11   15  17 2
            12    6   7 1
            13   15  18 1
            14    7   8 2
            15   13  19 1
            16    8   9 1
            17    9  10 2
            18   10   5 1
            19    1  11 1
            20   21  20 1 #Up
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 2
            26   22  27 1
            27   23  28 2
            28   24  29 1
            29   25  30 1
            30   25  31 1 #Down
            31   26  32 1
            32   27  33 2
            33   29  34 1 #Up
            34   30  35 1 #Down
            35   32  36 2
            36   32  37 1
            37   34  38 1
            38   35  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   39  43 2
            43   40  44 1
            44   40  45 1
            45   40  46 2
            46   44  47 1
            47   47  48 1
            48   47  49 1
            49   47  50 2
            50   48  51 1
            51   51  52 1
            52   52  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 1
            57   56  58 1
            58   56  59 2
            59   58  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   62  64 2
            64   63  65 1
            65   65  66 1
            66   66  19 1
            67   26  28 1
            68   29  30 1
            69   33  36 1
            70    1   2 2
            71   11  67 2


entry: C14120
name: --- - 2-Naphthoyl-CoA
formula: C32H42N7O17P3S
kcf:
ATOM        60
            1   C8y C    26.4542  -31.8250
            2   C8x C    26.4542  -32.6542
            3   C8x C    27.1745  -33.0708
            4   C8x C    27.1745  -31.4125
            5   C8y C    27.8907  -31.8250
            6   C8y C    27.8872  -32.6542
            7   C8x C    28.6040  -33.0739
            8   C8x C    29.3244  -32.6603
            9   C8x C    29.3280  -31.8311
            10  C8x C    28.6111  -31.4156
            11  C5a C    25.7401  -31.4150
            12  N4y N    20.9415  -27.1533
            13  C1y C    20.6311  -28.4568
            14  C8y C    19.6311  -27.1533
            15  C8x C    20.9449  -26.3982
            16  O2x O    20.0105  -28.0085
            17  C1y C    20.4036  -29.1637
            18  C8y C    19.6311  -26.3982
            19  N5x N    18.9725  -27.5395
            20  N5x N    20.2898  -26.0154
            21  C1y C    19.4001  -28.4464
            22  C1y C    19.6380  -29.1637
            23  O1a O    20.8449  -29.7671
            24  C8y C    18.9725  -26.0223
            25  C8x C    18.3242  -27.1533
            26  C1b C    18.7001  -28.2257
            27  O2b O    19.2553  -29.7016
            28  N5x N    18.3242  -26.3982
            29  N1a N    18.9725  -25.2711
            30  O2b O    17.6725  -28.7120
            31  P1b P    18.4587  -29.6947
            32  P1b P    16.4760  -28.7257
            33  O1c O    18.5139  -28.9809
            34  O1c O    17.7243  -29.7120
            35  O3b O    18.4518  -30.4499
            36  O2c O    16.4760  -30.3120
            37  O1c O    16.4829  -27.9671
            38  O3b O    15.7242  -28.7120
            39  P1b P    16.4794  -31.8430
            40  O2b O    17.2622  -31.8258
            41  O1c O    16.4691  -32.7292
            42  O3b O    15.7277  -31.8292
            43  C1b C    17.9070  -31.4533
            44  C1d C    18.5587  -31.8258
            45  C1c C    19.2070  -31.4533
            46  C1a C    18.5484  -32.4947
            47  C1a C    18.5415  -31.0533
            48  C5a C    19.8587  -31.8258
            49  O1a O    19.2070  -30.7016
            50  N1b N    20.5070  -31.4533
            51  O5a O    19.8587  -32.5775
            52  C1b C    21.1553  -31.8258
            53  C1b C    21.8070  -31.4533
            54  C5a C    22.4553  -31.8258
            55  N1b N    23.1036  -31.4533
            56  O5a O    22.4553  -32.5775
            57  C1b C    23.7553  -31.8258
            58  C1b C    24.4036  -31.4499
            59  S2a S    24.9810  -31.8341
            60  O5a O    25.7383  -30.5913
BOND        64
            1    10   5 1
            2     1  11 1
            3     1   2 2
            4     2   3 1
            5     3   6 2
            6     5   4 2
            7     4   1 1
            8     5   6 1
            9     6   7 1
            10    7   8 2
            11    8   9 1
            12   13  12 1 #Up
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Down
            23   18  24 1
            24   19  25 2
            25   21  26 1 #Up
            26   22  27 1 #Down
            27   24  28 2
            28   24  29 1
            29   26  30 1
            30   27  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1
            34   31  35 2
            35   32  36 1
            36   32  37 1
            37   32  38 2
            38   36  39 1
            39   39  40 1
            40   39  41 1
            41   39  42 2
            42   40  43 1
            43   43  44 1
            44   44  45 1
            45   44  46 1
            46   44  47 1
            47   45  48 1
            48   45  49 1
            49   48  50 1
            50   48  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   54  56 2
            56   55  57 1
            57   57  58 1
            58   58  59 1
            59   18  20 1
            60   21  22 1
            61   25  28 1
            62    9  10 2
            63   11  60 2
            64   59  11 1


entry: C14122
formula: C32H31BrN2O2
comment: The compound belongs to a new family of anti-TB agents called diarylquinolines (DARQ).
name:
--- 
- R207910
- 1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1- yl-1-phenyl-butan-2-ol

kcf:
ATOM        37
            1   C8y C     7.8867   -9.4267
            2   C8x C     7.8867  -10.8267
            3   C8x C     9.0991  -11.5267
            4   C8y C    10.3115  -10.8267
            5   C8y C    10.3115   -9.4267
            6   C8x C     9.0991   -8.7267
            7   N5x N    11.5240  -11.5267
            8   C8y C    12.7364  -10.8267
            9   C8y C    12.7364   -9.4267
            10  C8x C    11.5240   -8.7267
            11  C1c C    13.9524   -8.7267
            12  C1d C    15.1649   -9.4267
            13  C1b C    16.3773   -8.7267
            14  C1b C    17.5897   -9.4267
            15  N1c N    18.8022   -8.7267
            16  C8y C    13.9533   -7.3267
            17  C8x C    15.1662   -6.6274
            18  C8x C    15.1671   -5.2274
            19  C8x C    13.9551   -4.5267
            20  C8x C    12.7422   -5.2259
            21  C8x C    12.7413   -6.6259
            22  C8y C    15.5608  -10.7709
            23  C8x C    14.5953  -11.7848
            24  C8x C    14.9907  -13.1278
            25  C8x C    16.3515  -13.4569
            26  C8y C    17.3169  -12.4430
            27  C8y C    16.9215  -11.1000
            28  C8x C    18.6776  -12.7721
            29  C8x C    19.6430  -11.7582
            30  C8x C    19.2477  -10.4152
            31  C8x C    17.8869  -10.0861
            32  O1a O    15.5400   -8.0733
            33  C1a C    20.0180   -9.4286
            34  C1a C    18.8022   -7.3267
            35  O2a O    13.9515  -11.5282
            36  C1a C    13.9533  -12.9267
            37  X   Br    6.6742   -8.7267
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1 #Up
            15   13  14 1
            16   14  15 1
            17   11  16 1 #Up
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   12  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   26  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   27  31 1
            36   12  32 1 #Down
            37   15  33 1
            38   15  34 1
            39    8  35 1
            40   35  36 1
            41    1  37 1


entry: C14123
name: --- - BMS-268770
formula: C23H30N4O4S2
comment: Target: CDK2 inhibitor
kcf:
ATOM        33
            1   C8y C    20.0667  -14.5133
            2   N1b N    21.4667  -14.5133
            3   S2x S    19.2438  -13.3807
            4   C8y C    17.9123  -13.8133
            5   C8x C    17.9123  -15.2133
            6   N5x N    19.2438  -15.6460
            7   C5a C    22.1667  -13.3009
            8   C1b C    23.5667  -13.3009
            9   O5a O    21.4663  -12.0878
            10  C8y C    24.2663  -14.5127
            11  C8x C    23.5661  -15.7254
            12  C8x C    24.2661  -16.9379
            13  C8y C    25.6661  -16.9379
            14  C8x C    26.3663  -15.7251
            15  C8x C    25.6663  -14.5127
            16  C1b C    26.3672  -18.1522
            17  N1b N    27.7667  -18.1522
            18  C1c C    28.4672  -19.3655
            19  C1b C    29.8667  -19.3655
            20  C1b C    27.7665  -20.5790
            21  O1a O    26.3667  -20.5790
            22  O1a O    30.5661  -18.1539
            23  S2a S    16.7847  -12.9941
            24  C1b C    15.5262  -13.5542
            25  C8y C    14.3930  -12.7306
            26  O2x O    14.3931  -11.3401
            27  C8y C    13.0707  -10.9104
            28  C8x C    12.2533  -12.0353
            29  N5x N    13.0705  -13.1602
            30  C1d C    12.6405   -9.5864
            31  C1a C    12.2267   -8.2133
            32  C1a C    11.3158  -10.0011
            33  C1a C    13.9877   -9.1648
BOND        35
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   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   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
            22   20  21 1
            23   19  22 1
            24    4  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   25  29 2
            32   27  30 1
            33   30  31 1
            34   30  32 1
            35   30  33 1


entry: C14125
name: --- - UR-12947
formula: C26H37N5O5S2
comment: Target: alphaIIb beta3 antagonist
kcf:
ATOM        38
            1   C8y C    20.1133  -14.2800
            2   N1y N    21.5133  -14.2800
            3   S2x S    19.3200  -13.1600
            4   C8y C    17.9667  -13.5800
            5   C8y C    17.9667  -14.9800
            6   N5x N    19.3200  -15.4467
            7   C1x C    22.2133  -15.4924
            8   C1x C    23.6133  -15.4924
            9   C1y C    24.3133  -14.2800
            10  C1x C    23.6133  -13.0676
            11  C1x C    22.2133  -13.0676
            12  C1y C    25.7133  -14.2800
            13  C1x C    26.4133  -15.4924
            14  C1x C    27.8133  -15.4924
            15  N1x N    28.5133  -14.2800
            16  C1x C    27.8133  -13.0676
            17  C1x C    26.4133  -13.0676
            18  C5a C    16.7542  -12.8800
            19  N1b N    15.5418  -13.5800
            20  C1b C    14.3294  -12.8800
            21  C1c C    13.1169  -13.5800
            22  C6a C    11.9045  -12.8800
            23  O6a O    10.6921  -13.5800
            24  O5a O    16.7542  -11.4800
            25  O6a O    11.9045  -11.4800
            26  N1b N    13.1169  -14.9800
            27  S4a S    11.9018  -15.6816
            28  C8y C    11.9018  -17.0800
            29  C8x C    10.6880  -17.7808
            30  C8x C    10.6880  -19.1808
            31  C8x C    11.9005  -19.8808
            32  C8x C    13.1142  -19.1800
            33  C8x C    13.1142  -17.7800
            34  C1c C    16.7542  -15.6800
            35  C1a C    15.5418  -14.9800
            36  C1a C    16.7542  -17.0800
            37  O3c O    11.5267  -14.3267
            38  O3c O    10.5467  -16.0533
BOND        41
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    2  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20    4  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  24 2
            27   22  25 2
            28   21  26 1 #Down
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37    5  34 1
            38   34  35 1
            39   34  36 1
            40   27  37 2
            41   27  38 2


entry: C14126
name: --- - Ro 61-8048
formula: C17H15N3O6S2
comment: Target: Kynurenine-3-hydroxylase
kcf:
ATOM        28
            1   C8y C    17.8267  -12.8800
            2   N1b N    19.2267  -12.8800
            3   S2x S    16.9867  -11.7600
            4   C8x C    15.6800  -12.1800
            5   C8y C    15.6800  -13.5800
            6   N5x N    16.9867  -14.0000
            7   S4a S    19.9267  -11.6667
            8   C8y C    21.3267  -11.6667
            9   C8x C    22.0267  -12.8800
            10  C8x C    23.4267  -12.8800
            11  C8y C    24.1267  -11.6667
            12  C8y C    23.4267  -10.4533
            13  C8x C    22.0267  -10.4533
            14  O3c O    20.3000  -10.3133
            15  O3c O    18.5733  -11.2933
            16  O2a O    24.1267   -9.2400
            17  C1a C    23.4267   -8.0267
            18  O2a O    25.5267  -11.6667
            19  C1a C    26.2267  -12.8800
            20  C8y C    12.0400  -14.2800
            21  C8x C    12.0400  -15.6800
            22  C8x C    13.2533  -16.3800
            23  C8x C    14.4667  -15.6800
            24  C8y C    14.4667  -14.2800
            25  C8x C    13.2533  -13.5800
            26  N2b N    10.8267  -13.5800 #+
            27  O0  O     9.6133  -14.2800 #-
            28  O3a O    10.8267  -12.1800
BOND        30
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 2
            16    7  15 2
            17   12  16 1
            18   16  17 1
            19   11  18 1
            20   18  19 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   24   5 1
            28   20  26 1
            29   26  27 1
            30   26  28 2


entry: C14127
name: --- - Acotiamide - MZ-338
formula: C21H30N4O5S
comment: Target: Adenosine A1; Muscarinic M1 and M2 antagonist; AChE inhibitor
kcf:
ATOM        31
            1   C8y C    20.9067  -14.8400
            2   N1b N    22.3067  -14.8400
            3   S2x S    20.0667  -13.7200
            4   C8x C    18.7600  -14.1400
            5   C8y C    18.7600  -15.5400
            6   N5x N    20.0667  -15.9600
            7   C5a C    23.0067  -13.6267
            8   C8y C    24.4067  -13.6267
            9   C8x C    25.1067  -14.8400
            10  C8y C    26.5067  -14.8400
            11  C8y C    27.2067  -13.6267
            12  C8x C    26.5067  -12.4133
            13  C8y C    25.1067  -12.4133
            14  C5a C    17.5476  -16.2400
            15  N1b N    16.3351  -15.5400
            16  C1b C    15.1227  -16.2400
            17  C1b C    13.9103  -15.5400
            18  N1c N    12.6978  -16.2400
            19  C1c C    11.4854  -15.5400
            20  C1a C    10.2730  -16.2400
            21  O5a O    17.5476  -17.6400
            22  C1c C    12.6978  -17.6400
            23  C1a C    11.4820  -18.3419
            24  C1a C    13.9069  -18.3381
            25  C1a C    11.4854  -14.1400
            26  O5a O    22.3065  -12.4143
            27  O1a O    24.4065  -11.2010
            28  O2a O    28.6067  -13.6267
            29  O2a O    27.2069  -16.0523
            30  C1a C    26.5066  -17.2657
            31  C1a C    29.3067  -12.4142
BOND        32
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    5  14 1
            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   14  21 2
            23   18  22 1
            24   22  23 1
            25   22  24 1
            26   19  25 1
            27    7  26 2
            28   13  27 1
            29   11  28 1
            30   10  29 1
            31   29  30 1
            32   28  31 1


entry: C14128
name: --- - CGH 2466
formula: C14H9Cl2N3S
comment: Target: Adenosine A3 antagonist; PDE-4; p38 MAP
kcf:
ATOM        20
            1   C8y C    17.9667  -12.0400
            2   N1a N    19.3667  -12.0400
            3   S2x S    17.1438  -10.9074
            4   C8y C    15.8123  -11.3400
            5   C8y C    15.8123  -12.7400
            6   N5x N    17.1438  -13.1726
            7   C8y C    14.6847  -13.5592
            8   C8y C    14.6847  -10.5208
            9   C8x C    14.8332   -9.1064
            10  C8x C    13.7005   -8.2836
            11  N5x N    12.4216   -8.8532
            12  C8x C    12.2731  -10.2676
            13  C8x C    13.4058  -11.0904
            14  C8x C    13.4262  -12.9991
            15  C8y C    12.2937  -13.8222
            16  C8y C    12.4403  -15.2145
            17  C8x C    13.6988  -15.7746
            18  C8x C    14.8313  -14.9516
            19  X   Cl   10.9943  -13.2440
            20  X   Cl   11.3214  -16.0279
BOND        22
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20    7  18 1
            21   15  19 1
            22   16  20 1


entry: C14129
name: --- - SSR 125543
formula: C27H28ClFN2OS
comment: Target: CRF-1 antagonist
kcf:
ATOM        33
            1   C8y C     0.8875   -3.3375
            2   N1c N     1.7125   -3.3375
            3   S2x S     0.4016   -2.6637
            4   C8y C    -0.3831   -2.9186
            5   C8y C    -0.3830   -3.7436
            6   N5x N     0.4016   -3.9986
            7   C1a C    -1.0506   -2.4338
            8   C8y C    -1.0504   -4.2286
            9   C8x C    -1.7988   -3.8908
            10  C8y C    -2.4663   -4.3758
            11  C8y C    -2.3800   -5.1963
            12  C8x C    -1.6263   -5.5318
            13  C8y C    -0.9589   -5.0469
            14  X   Cl   -0.2041   -5.3799
            15  O2a O    -3.0474   -5.6812
            16  C1a C    -3.8011   -5.3457
            17  C1a C    -3.2199   -4.0403
            18  C1c C     2.1250   -4.0520
            19  C1b C     2.1250   -2.6230
            20  C3b C     1.7125   -1.9086
            21  C3a C     1.2917   -1.1917
            22  C8y C     2.9500   -4.0500
            23  C1b C     1.7134   -4.7669
            24  C1y C     2.1267   -5.4809
            25  C1x C     2.1275   -6.3037
            26  C1x C     2.8428   -5.8878
            27  C8x C     3.3642   -4.7635
            28  C8x C     4.1892   -4.7615
            29  C8y C     4.6000   -4.0461
            30  C8y C     4.1858   -3.3326
            31  C8x C     3.3608   -3.3345
            32  X   F     4.5966   -2.6171
            33  C1a C     5.4250   -4.0441
BOND        36
            1    15  16 1
            2     5   8 1
            3    10  17 1
            4     1   3 1
            5     2  18 1
            6     3   4 1
            7     2  19 1
            8     4   5 2
            9    19  20 1
            10    5   6 1
            11   20  21 3
            12    6   1 2
            13   18  22 1
            14    8   9 2
            15   18  23 1 #Down
            16    9  10 1
            17   23  24 1
            18   10  11 2
            19   11  12 1
            20   24  25 1
            21   24  26 1
            22   26  25 1
            23   12  13 2
            24   13   8 1
            25   13  14 1
            26    4   7 1
            27   22  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   31  22 1
            33   11  15 1
            34   30  32 1
            35    1   2 1
            36   29  33 1


entry: C14130
name: --- - 2-tert-Butylphenol
formula: C10H14O
kcf:
ATOM        11
            1   C8x C    23.8491  -18.2934
            2   C8x C    22.6367  -18.9934
            3   C8x C    23.8491  -16.8934
            4   C8x C    21.4243  -18.2934
            5   C8y C    22.6367  -16.1934
            6   C8y C    21.4243  -16.8934
            7   C1a C    22.6367  -13.3934
            8   C1a C    24.0367  -14.7934
            9   C1a C    21.2367  -14.7934
            10  C1d C    22.6367  -14.7934
            11  O1a O    20.2118  -16.1934
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5  10 1
            8     6  11 1
            9     7  10 1
            10    8  10 1
            11    9  10 1


entry: C14131
name: --- - Equol
formula: C15H14O3
kcf:
ATOM        18
            1   C8y C    17.8958  -14.3953
            2   C8x C    17.8958  -15.7952
            3   C8x C    19.1080  -16.4951
            4   C8y C    20.3203  -15.7952
            5   C8y C    20.3203  -14.3953
            6   C8x C    19.1080  -13.6954
            7   C1x C    21.5327  -16.4951
            8   C1y C    22.7449  -15.7952
            9   C1x C    22.7449  -14.3953
            10  O2x O    21.5327  -13.6954
            11  C8y C    23.9599  -16.4966
            12  O1a O    16.6834  -13.6954
            13  C8x C    23.9599  -17.8949
            14  C8x C    25.1722  -18.5948
            15  C8y C    26.3845  -17.8949
            16  C8x C    26.3845  -16.4966
            17  C8x C    25.1722  -15.7967
            18  O1a O    27.5995  -18.5963
BOND        20
            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    8  11 1 #Down
            13    1  12 1
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   11  17 1
            20   15  18 1


entry: C14132
name: --- - 4-Octylphenol - 4-n-Octylphenol
formula: C14H22O
kcf:
ATOM        15
            1   C8x C    17.8720  -14.7775
            2   C8x C    19.1090  -16.8710
            3   C8x C    16.7335  -15.4918
            4   C8x C    17.9005  -17.5853
            5   C8y C    19.0947  -15.4670
            6   C8y C    16.7475  -16.8956
            7   C1a C    28.8210  -15.3683
            8   C1b C    20.3034  -14.7527
            9   C1b C    27.5980  -14.6787
            10  C1b C    21.5263  -15.4425
            11  C1b C    26.3894  -15.3930
            12  C1b C    22.7350  -14.7282
            13  C1b C    25.1665  -14.7035
            14  C1b C    23.9578  -15.4177
            15  O1a O    15.4688  -17.6098
BOND        15
            1     1   3 2
            2     1   5 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   6 2
            7     5   8 1
            8     6  15 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   10  12 1
            13   11  13 1
            14   12  14 1
            15   13  14 1


entry: C14133
formula: C14H8Cl4
name:
--- 
- 2,2-(2-Chlorophenyl-4'-chlorophenyl)-1,1-dichloroethene
- 1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethylene
- 2,4'-DDE
- o,p'-DDE

kcf:
ATOM        18
            1   C8x C    11.9700  -12.1100
            2   C8y C    11.9700  -13.5100
            3   C8x C    13.1824  -14.2100
            4   C8x C    14.3949  -13.5100
            5   C8y C    14.3949  -12.1100
            6   C8x C    13.1824  -11.4100
            7   C2c C    15.6260  -11.3990
            8   C8y C    16.8312  -12.0947
            9   C2c C    15.6257  -10.0101
            10  X   Cl   14.4014   -9.3034
            11  X   Cl   16.8262   -9.3166
            12  C8y C    16.8316  -13.5096
            13  C8x C    18.0442  -14.2093
            14  C8x C    19.2565  -13.5089
            15  C8x C    19.2560  -12.0939
            16  C8x C    18.0434  -11.3943
            17  X   Cl   10.7576  -14.2100
            18  X   Cl   15.5958  -14.2240
BOND        19
            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 2
            10    9  10 1
            11    9  11 1
            12    8  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17    8  16 1
            18    2  17 1
            19   12  18 1


entry: C14134
name: --- - Triphenylethylene
formula: C20H16
kcf:
ATOM        20
            1   C2c C    17.3326  -16.8677
            2   C2b C    17.3443  -18.2470
            3   C8y C    16.0990  -16.1345
            4   C8y C    18.6070  -16.1230
            5   C8y C    16.1456  -18.9569
            6   C8x C    16.0931  -14.7554
            7   C8x C    14.9002  -16.8387
            8   C8x C    18.6072  -14.7904
            9   C8x C    19.8175  -16.8561
            10  C8x C    14.9410  -18.2702
            11  C8x C    16.1630  -20.3302
            12  C8x C    14.8828  -14.0630
            13  C8x C    13.6782  -16.1753
            14  C8x C    19.7824  -14.0571
            15  C8x C    20.9929  -16.1930
            16  C8x C    13.7481  -18.9685
            17  C8x C    14.9701  -21.0400
            18  C8x C    13.6840  -14.7671
            19  C8x C    21.0103  -14.7613
            20  C8x C    13.7538  -20.3592
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   14  19 1
            19   16  20 2
            20   13  18 2
            21   15  19 2
            22   17  20 1


entry: C14135
name: --- - 4,4'-Methylenebis(N,N-dimethylaniline) - Michler's base
formula: C17H22N2
kcf:
ATOM        19
            1   C1a C    16.0986  -16.2069
            2   C1a C    17.3219  -18.3004
            3   C1a C    28.2216  -16.1434
            4   C1a C    27.0203  -18.2496
            5   C8x C    19.7245  -14.0881
            6   C8x C    20.9478  -16.1816
            7   C8x C    23.3724  -16.1689
            8   C8x C    24.5737  -14.0628
            9   C8x C    18.5159  -14.7944
            10  C8x C    19.7392  -16.8878
            11  C8x C    24.5883  -16.8624
            12  C8x C    25.7896  -14.7563
            13  C1b C    22.1490  -14.0754
            14  C8y C    20.9404  -14.7816
            15  C8y C    23.3650  -14.7690
            16  C8y C    18.5232  -16.1942
            17  C8y C    25.7270  -16.1561
            18  N1c N    17.3145  -16.9004
            19  N1c N    27.0129  -16.8496
BOND        20
            1     1  18 1
            2     2  18 1
            3     3  19 1
            4     4  19 1
            5     5   9 2
            6     5  14 1
            7     6  10 1
            8     6  14 2
            9     7  11 2
            10    7  15 1
            11    8  12 1
            12    8  15 2
            13    9  16 1
            14   10  16 2
            15   11  17 1
            16   12  17 2
            17   13  14 1
            18   13  15 1
            19   16  18 1
            20   17  19 1


entry: C14136
name: --- - 1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane - HPTE - p,p'-Hydroxy-DDT
formula: C14H11Cl3O2
kcf:
ATOM        19
            1   C8y C    15.0303  -13.7596
            2   C1c C    13.8185  -13.0571
            3   C8x C    15.0303  -15.1585
            4   C8x C    16.2477  -13.0571
            5   C8y C    12.6068  -13.7536
            6   C1d C    13.8185  -11.6522
            7   C8x C    16.2477  -15.8550
            8   C8x C    17.4537  -13.7596
            9   C8x C    12.6068  -15.1528
            10  C8x C    11.3951  -13.0571
            11  X   Cl   15.0360  -10.9555
            12  X   Cl   12.6068  -10.9555
            13  X   Cl   15.1708  -12.0209
            14  C8y C    17.4537  -15.1585
            15  C8x C    11.3951  -15.8550
            16  C8x C    10.1834  -13.7536
            17  O1a O    18.6712  -15.8550
            18  C8y C    10.1834  -15.1528
            19  O1a O     8.9716  -15.8550
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 2
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   18  19 1
            19    8  14 2
            20   16  18 2


entry: C14137
name: --- - 6-Hydroxyflavone - 6-Hydroxy-2-phenyl-4-benzopyrone
formula: C15H10O3
kcf:
ATOM        18
            1   C8x C    26.9611  -13.7256
            2   C8x C    26.9611  -15.0562
            3   C8x C    25.7006  -13.0254
            4   C8x C    25.7706  -15.8265
            5   C8x C    24.5101  -13.7256
            6   C8x C    18.4876  -15.9666
            7   C8x C    19.7481  -15.1963
            8   C8x C    19.8182  -18.0674
            9   C8x C    23.3896  -17.2271
            10  C8y C    24.5101  -15.1963
            11  C8y C    18.4876  -17.3672
            12  C8y C    21.0087  -15.8965
            13  C8y C    21.0087  -17.2971
            14  C8y C    22.1992  -17.9974
            15  C8y C    23.3896  -15.8965
            16  O1a O    17.3672  -18.1375
            17  O5x O    22.2692  -19.3280
            18  O2x O    22.1291  -15.1963
BOND        20
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4  10 2
            6     5  10 1
            7     6   7 2
            8     6  11 1
            9     7  12 1
            10    8  11 2
            11    8  13 1
            12    9  14 1
            13    9  15 2
            14   10  15 1
            15   11  16 1
            16   12  13 2
            17   12  18 1
            18   13  14 1
            19   14  17 2
            20   15  18 1


entry: C14138
name: --- - 2-sec-Butylphenol - 2-(1-Methylpropyl)phenol
formula: C10H14O
kcf:
ATOM        11
            1   C8x C    19.4170  -18.0820
            2   C8x C    19.4170  -19.4850
            3   C8x C    20.6319  -20.1865
            4   C8x C    21.8470  -19.4850
            5   C8y C    21.8470  -18.0820
            6   C8y C    20.6319  -17.3806
            7   O1a O    20.6319  -15.9778
            8   C1c C    23.0807  -17.3695
            9   C1b C    24.2885  -18.0667
            10  C1a C    23.0804  -15.9777
            11  C1a C    25.4733  -17.3825
BOND        11
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 1


entry: C14139
name: --- - 4-sec-Butylphenol - 4-(1-Methylpropyl)phenol - 1-Hydroxy-4-sec-butylbenzene
formula: C10H14O
kcf:
ATOM        11
            1   C8y C    22.4700  -18.0600
            2   C8x C    22.4700  -19.4600
            3   C8x C    21.2100  -20.1600
            4   C8y C    20.0200  -19.4600
            5   C8x C    20.0200  -18.0600
            6   C8x C    21.2100  -17.3600
            7   C1c C    23.6600  -17.3600
            8   C1b C    24.8500  -18.0600
            9   C1a C    23.6600  -15.9600
            10  C1a C    26.0400  -17.3600
            11  O1a O    18.7600  -20.2300
BOND        11
            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     1   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    4  11 1


entry: C14142
name: --- - sec-Butylbenzene - (1-Methylpropyl)benzene - 2-Phenylbutane
formula: C10H14
kcf:
ATOM        10
            1   C8y C    21.8400  -18.0600
            2   C8x C    21.8400  -19.4600
            3   C8x C    20.6500  -20.1600
            4   C8x C    19.3900  -19.4600
            5   C8x C    19.3900  -18.0600
            6   C8x C    20.6500  -17.3600
            7   C1c C    23.0300  -17.3600
            8   C1b C    24.2200  -18.0600
            9   C1a C    23.0300  -15.9600
            10  C1a C    25.4100  -17.3600
BOND        10
            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     1   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1


entry: C14143
name: --- - Adipyl-CoA - 5-Carboxypentanoyl-CoA
formula: C27H44N7O19P3S
kcf:
ATOM        57
            1   N4y N    19.4980  -13.6220
            2   C1y C    18.9981  -15.8715
            3   C8y C    17.2485  -13.6220
            4   C8x C    19.4980  -12.3722
            5   O2x O    17.9984  -15.1216
            6   C1y C    18.6232  -17.1212
            7   C8y C    17.2485  -12.3722
            8   N5x N    16.1238  -14.3718
            9   N5x N    18.3733  -11.7474
            10  C1y C    16.8736  -15.8715
            11  C1y C    17.2485  -17.1212
            12  O1a O    19.3731  -18.1209
            13  C8y C    16.1238  -11.7474
            14  C8x C    15.1240  -13.6220
            15  C1b C    15.7489  -15.4965
            16  O2b O    16.6237  -17.9960
            17  N5x N    15.1240  -12.3722
            18  N1a N    16.1238  -10.4977
            19  O2b O    13.9993  -16.3713
            20  P1b P    15.2490  -17.9960
            21  P1b P    11.8747  -16.3713
            22  O1c O    15.2806  -16.7463
            23  O1c O    13.9993  -17.9960
            24  O3b O    15.2490  -19.2457
            25  O2c O    11.8747  -18.9958
            26  O1c O    11.8597  -15.1216
            27  O3b O    10.6250  -16.3713
            28  P1b P    11.8597  -21.6202
            29  O2b O    13.2494  -21.6202
            30  O1c O    11.8747  -23.1198
            31  O3b O    10.6250  -21.6202
            32  C1b C    14.3742  -20.9953
            33  C1d C    15.4989  -21.6202
            34  C1c C    16.6237  -20.9953
            35  C1a C    15.4989  -22.7449
            36  C1a C    14.9389  -20.2921
            37  C5a C    17.6234  -21.6202
            38  O1a O    16.6237  -19.7456
            39  N1b N    18.7482  -20.9953
            40  O5a O    17.6234  -22.8699
            41  C1b C    19.8729  -21.6202
            42  C1b C    20.9977  -20.9953
            43  C5a C    22.1224  -21.6202
            44  N1b N    23.2472  -20.9953
            45  O5a O    22.1224  -22.8699
            46  C1b C    24.2470  -21.6202
            47  C1b C    25.3717  -20.9953
            48  S2a S    26.4965  -21.6202
            49  C5a C    27.7462  -20.8703
            50  C1b C    28.8709  -21.6202
            51  C1b C    30.1206  -20.8703
            52  C1b C    31.3704  -21.6202
            53  C1b C    32.6201  -20.8703
            54  C6a C    33.7448  -21.6202
            55  O6a O    34.9946  -20.8703
            56  O5a O    27.7462  -19.4956
            57  O6a O    33.7448  -22.9949
BOND        59
            1     2   1 1 #Up
            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     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   49  56 2
            59   54  57 2


entry: C14144
name: --- - 5-Carboxy-2-pentenoyl-CoA
formula: C27H42N7O19P3S
kcf:
ATOM        57
            1   N4y N    19.5533  -13.6267
            2   C1y C    19.0400  -15.8667
            3   C8y C    17.2667  -13.6267
            4   C8x C    19.5533  -12.3667
            5   O2x O    18.0133  -15.1200
            6   C1y C    18.6667  -17.1267
            7   C8y C    17.2667  -12.3667
            8   N5x N    16.1467  -14.3733
            9   N5x N    18.3867  -11.7600
            10  C1y C    16.8933  -15.8667
            11  C1y C    17.2667  -17.1267
            12  O1a O    19.4133  -18.1067
            13  C8y C    16.1467  -11.7600
            14  C8x C    15.1667  -13.6267
            15  C1b C    15.7733  -15.4933
            16  O2b O    16.6600  -17.9667
            17  N5x N    15.1667  -12.3667
            18  N1a N    16.1467  -10.5000
            19  O2b O    14.0467  -16.3800
            20  P1b P    15.3067  -17.9667
            21  P1b P    11.9000  -16.3800
            22  O1c O    15.3067  -16.7533
            23  O1c O    14.0467  -17.9667
            24  O3b O    15.3067  -19.2267
            25  O2c O    11.9000  -18.9933
            26  O1c O    11.9000  -15.1200
            27  O3b O    10.6867  -16.3800
            28  P1b P    11.9000  -21.6067
            29  O2b O    13.3000  -21.6067
            30  O1c O    11.9000  -23.1000
            31  O3b O    10.6867  -21.6067
            32  C1b C    14.4200  -21.0000
            33  C1d C    15.5400  -21.6067
            34  C1c C    16.6600  -21.0000
            35  C1a C    15.5400  -22.7267
            36  C1a C    14.9800  -20.3000
            37  C5a C    17.6400  -21.6067
            38  O1a O    16.6600  -19.7400
            39  N1b N    18.8067  -21.0000
            40  O5a O    17.6400  -22.8667
            41  C1b C    19.9267  -21.6067
            42  C1b C    21.0467  -21.0000
            43  C5a C    22.1667  -21.6067
            44  N1b N    23.2867  -21.0000
            45  O5a O    22.1667  -22.8667
            46  C1b C    24.2667  -21.6067
            47  C1b C    25.3867  -21.0000
            48  S2a S    26.5067  -21.6067
            49  C5a C    27.7667  -20.8600
            50  C2b C    28.8867  -21.6067
            51  C2b C    30.1467  -20.8600
            52  C1b C    31.4067  -21.6067
            53  C1b C    32.6667  -20.8600
            54  C6a C    33.7867  -21.6067
            55  O6a O    35.0000  -20.8600
            56  O5a O    27.7667  -19.5067
            57  O6a O    33.7867  -22.9600
BOND        59
            1     2   1 1 #Up
            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     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 2
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   49  56 2
            59   54  57 2


entry: C14145
name: --- - (3S)-3-Hydroxyadipyl-CoA
formula: C27H44N7O20P3S
kcf:
ATOM        58
            1   N4y N    19.5018  -13.6559
            2   C1y C    18.9873  -15.9006
            3   C8y C    17.2102  -13.6559
            4   C8x C    19.5018  -12.3932
            5   O2x O    17.9585  -15.1523
            6   C1y C    18.6132  -17.1633
            7   C8y C    17.2102  -12.3932
            8   N5x N    16.0878  -14.4040
            9   N5x N    18.3326  -11.7852
            10  C1y C    16.8361  -15.9006
            11  C1y C    17.2102  -17.1633
            12  O1a O    19.3615  -18.1454
            13  C8y C    16.0878  -11.7852
            14  C8x C    15.1057  -13.6559
            15  C1b C    15.7137  -15.5264
            16  O2b O    16.6022  -18.0051
            17  N5x N    15.1057  -12.3932
            18  N1a N    16.0878  -10.5225
            19  O2b O    13.9833  -16.4150
            20  P1b P    15.2460  -18.0051
            21  P1b P    11.8320  -16.4150
            22  O1c O    15.2460  -16.7891
            23  O1c O    13.9833  -18.0051
            24  O3b O    15.2460  -19.2678
            25  O2c O    11.8320  -19.0339
            26  O1c O    11.8320  -15.1523
            27  O3b O    10.6161  -16.4150
            28  P1b P    11.8320  -21.6529
            29  O2b O    13.2350  -21.6529
            30  O1c O    11.8320  -23.1494
            31  O3b O    10.6161  -21.6529
            32  C1b C    14.3574  -21.0449
            33  C1d C    15.4798  -21.6529
            34  C1c C    16.6022  -21.0449
            35  C1a C    15.4798  -22.7753
            36  C1a C    14.9186  -20.3434
            37  C5a C    17.5843  -21.6529
            38  O1a O    16.6022  -19.7822
            39  N1b N    18.7535  -21.0449
            40  O5a O    17.5843  -22.9156
            41  C1b C    19.8759  -21.6529
            42  C1b C    20.9983  -21.0449
            43  C5a C    22.1207  -21.6529
            44  N1b N    23.2430  -21.0449
            45  O5a O    22.1207  -22.9156
            46  C1b C    24.2251  -21.6529
            47  C1b C    25.3475  -21.0449
            48  S2a S    26.5167  -21.6529
            49  C5a C    27.7794  -20.9046
            50  C1b C    28.9018  -21.6529
            51  C1c C    30.1645  -20.9046
            52  C1b C    31.4272  -21.6529
            53  C1b C    32.6899  -20.9046
            54  C6a C    33.8123  -21.6529
            55  O6a O    35.0282  -20.9046
            56  O5a O    27.7794  -19.5484
            57  O6a O    33.8123  -23.0091
            58  O1a O    30.1645  -19.5016
BOND        60
            1     2   1 1 #Up
            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     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   49  56 2
            59   54  57 2
            60   51  58 1 #Up


entry: C14146
name: --- - alpha-Zeacarotene
formula: C40H58
kcf:
ATOM        40
            1   C1y C     5.4132  -14.3729
            2   C2b C     6.6256  -13.6729
            3   C2b C     7.8379  -14.3729
            4   C2c C     9.0504  -13.6729
            5   C2b C    10.2627  -14.3729
            6   C2b C    11.4751  -13.6729
            7   C2b C    12.6875  -14.3729
            8   C2c C    13.8999  -13.6729
            9   C2b C    15.1123  -14.3729
            10  C2b C    16.3247  -13.6729
            11  C2b C    17.5370  -14.3729
            12  C2b C    18.7495  -13.6729
            13  C2c C    19.9618  -14.3729
            14  C2b C    21.1742  -13.6729
            15  C2b C    22.3866  -14.3729
            16  C2b C    23.5990  -13.6729
            17  C2c C    24.8113  -14.3729
            18  C1b C    26.0238  -13.6729
            19  C1b C    27.2361  -14.3729
            20  C2b C    28.4485  -13.6729
            21  C2c C    29.6609  -14.3729
            22  C1b C    30.8733  -13.6729
            23  C1b C    32.0856  -14.3729
            24  C2b C    33.2981  -13.6729
            25  C2c C    34.5104  -14.3729
            26  C1a C    35.7229  -13.6729
            27  C1z C     4.1999  -13.6729
            28  C1x C     2.9877  -14.3733
            29  C1x C     2.9882  -15.7732
            30  C2x C     4.2015  -16.4732
            31  C2y C     5.4136  -15.7728
            32  C1a C     6.6259  -16.4722
            33  C1a C     4.8998  -12.4597
            34  C1a C     3.4999  -12.4597
            35  C1a C     9.0504  -12.2730
            36  C1a C    13.8999  -12.2730
            37  C1a C    19.9618  -15.7728
            38  C1a C    24.8113  -15.7727
            39  C1a C    29.6609  -15.7727
            40  C1a C    34.5104  -15.7726
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26    1  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31    1  31 1
            32   31  32 1
            33   27  33 1
            34   27  34 1
            35    4  35 1
            36    8  36 1
            37   13  37 1
            38   17  38 1
            39   21  39 1
            40   25  40 1


entry: C14147
name: --- - Cyromazine - 2-Cyclopropylamino-4,6-diamino-s-triazine - Cyclopropylmelamine
formula: C6H10N6
kcf:
ATOM        12
            1   N5x N    12.2238  -10.4509
            2   C8y C    12.2238  -11.8506
            3   N5x N    13.4359  -12.5504
            4   C8y C    14.6481  -11.8506
            5   N5x N    14.6481  -10.4509
            6   C8y C    13.4359   -9.7511
            7   N1a N    13.4359   -8.3514
            8   N1a N    11.0116  -12.5504
            9   N1b N    15.8616  -12.5512
            10  C1y C    17.2626  -12.5504
            11  C1x C    18.4755  -11.8506
            12  C1x C    18.4755  -13.2503
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     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   11  12 1


entry: C14148
name: --- - N-Cyclopropylammeline - 2-Hydroxy-4-amino-6-(cyclopropylamino)-1,3,5-triazine
formula: C6H9N5O
kcf:
ATOM        12
            1   N5x N    12.2267  -10.4533
            2   C8y C    12.2267  -11.8533
            3   N5x N    13.4400  -12.5533
            4   C8y C    14.6533  -11.8533
            5   N5x N    14.6533  -10.4533
            6   C8y C    13.4400   -9.7533
            7   O1a O    13.4400   -8.3533
            8   N1a N    11.0133  -12.5533
            9   N1b N    15.8667  -12.5533
            10  C1y C    17.2667  -12.5533
            11  C1x C    18.4800  -11.8533
            12  C1x C    18.4800  -13.2533
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     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   11  12 1


entry: C14149
name: --- - N-Cyclopropylammelide - 2,4-Dihydroxy-6-(cyclopropylamino)-1,3,5-triazine
formula: C6H8N4O2
kcf:
ATOM        12
            1   N5x N    12.2267  -10.4533
            2   C8y C    12.2267  -11.8533
            3   N5x N    13.4400  -12.5533
            4   C8y C    14.6533  -11.8533
            5   N5x N    14.6533  -10.4533
            6   C8y C    13.4400   -9.7533
            7   O1a O    13.4400   -8.3533
            8   O1a O    11.0133  -12.5533
            9   N1b N    15.8667  -12.5533
            10  C1y C    17.2667  -12.5533
            11  C1x C    18.4800  -11.8533
            12  C1x C    18.4800  -13.2533
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     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   11  12 1


entry: C14150
name: --- - Cyclopropylamine
formula: C3H7N
kcf:
ATOM        4
            1   C1x C     8.5400   -5.0400
            2   C1x C     7.5600   -6.0200
            3   C1y C     8.9133   -6.3933
            4   N1a N     9.8933   -7.3733
BOND        4
            1     1   2 1
            2     2   3 1
            3     1   3 1
            4     3   4 1


entry: C14151
name: --- - delta-Tocopherol
formula: C27H46O2
kcf:
ATOM        29
            1   C8y C     7.4705  -11.4753
            2   C8y C     7.4705  -10.1047
            3   O2x O     8.7120  -12.2005
            4   C8y C     6.2968  -12.2005
            5   C1x C     8.7120   -9.3856
            6   C8x C     6.2968   -9.3856
            7   C1z C     9.8918  -11.4753
            8   C8x C     5.0553  -11.4753
            9   C1a C     6.2968  -13.5954
            10  C1x C     9.8918  -10.1047
            11  C8y C     5.0553  -10.1047
            12  C1b C    11.1456  -12.2005
            13  C1a C     9.8918  -12.8519
            14  O1a O     3.8200   -9.3856
            15  C1b C    12.3378  -11.5612
            16  C1b C    13.5607  -12.2741
            17  C1c C    14.8022  -11.6350
            18  C1b C    16.0129  -12.3601
            19  C1a C    14.8452  -10.2767
            20  C1b C    17.2421  -11.6350
            21  C1b C    18.4281  -12.3601
            22  C1c C    19.6695  -11.6718
            23  C1b C    20.8678  -12.4277
            24  C1a C    19.6695  -10.3199
            25  C1b C    22.0847  -11.7456
            26  C1b C    23.2708  -12.4954
            27  C1c C    24.5000  -11.7456
            28  C1a C    24.5000  -10.3936
            29  C1a C    25.6984  -12.4954
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    7  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    7  10 1
            30    8  11 2


entry: C14152
name: --- - beta-Tocopherol
formula: C28H48O2
kcf:
ATOM        30
            1   C8y C     7.4754  -10.7828
            2   C8y C     7.4754   -9.4113
            3   O2x O     8.7177  -11.5084
            4   C8y C     6.3009  -11.5084
            5   C1x C     8.7177   -8.6917
            6   C8y C     6.3009   -8.6917
            7   C1z C     9.8982  -10.7828
            8   C8x C     5.0586  -10.7828
            9   C1a C     6.3009  -12.9042
            10  C1x C     9.8982   -9.4113
            11  C8y C     5.0586   -9.4113
            12  C1b C    11.1528  -11.5084
            13  C1a C     9.8982  -12.1602
            14  O1a O     3.8225   -8.6917
            15  C1b C    12.3458  -10.8687
            16  C1b C    13.5695  -11.5821
            17  C1c C    14.8118  -10.9426
            18  C1b C    16.0233  -11.6681
            19  C1a C    14.8082   -9.5834
            20  C1b C    17.2533  -10.9426
            21  C1b C    18.4401  -11.6681
            22  C1c C    19.6823  -10.9794
            23  C1b C    20.8813  -11.7358
            24  C1a C    19.6823   -9.6266
            25  C1b C    22.0990  -11.0532
            26  C1b C    23.2859  -11.8035
            27  C1c C    24.5159  -11.0532
            28  C1a C    24.5159   -9.7003
            29  C1a C    25.7151  -11.8035
            30  C1a C     6.3183   -7.2801
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    7  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    7  10 1
            30    8  11 2
            31    6  30 1


entry: C14153
name: --- - alpha-Tocotrienol
formula: C29H44O2
kcf:
ATOM        31
            1   C8y C     7.4705  -11.4753
            2   C8y C     7.4705  -10.1047
            3   O2x O     8.7120  -12.2005
            4   C8y C     6.2968  -12.2005
            5   C1x C     8.7120   -9.3856
            6   C8y C     6.2968   -9.3856
            7   C1z C     9.8918  -11.4753
            8   C8y C     5.0553  -11.4753
            9   C1a C     6.2968  -13.5954
            10  C1x C     9.8918  -10.1047
            11  C8y C     5.0553  -10.1047
            12  C1a C     6.2968   -7.9907
            13  C1b C    11.1456  -12.2005
            14  C1a C     9.8918  -12.8519
            15  C1a C     3.8200  -12.2005
            16  O1a O     3.8200   -9.3856
            17  C1b C    12.3378  -11.5612
            18  C2b C    13.5607  -12.2741
            19  C2c C    14.8022  -11.6350
            20  C1b C    16.0129  -12.3601
            21  C1a C    14.7985  -10.2767
            22  C1b C    17.2421  -11.6350
            23  C2b C    18.4281  -12.3601
            24  C2c C    19.6695  -11.6718
            25  C1b C    20.8678  -12.4277
            26  C1a C    19.6695  -10.3199
            27  C1b C    22.0847  -11.7456
            28  C2b C    23.2708  -12.4954
            29  C2c C    24.5000  -11.7456
            30  C1a C    24.5000  -10.3936
            31  C1a C    25.6984  -12.4954
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    7  14 1 #Down
            14    8  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31    7  10 1
            32    8  11 2


entry: C14154
name: --- - beta-Tocotrienol
formula: C28H42O2
kcf:
ATOM        30
            1   C8y C     7.4735  -11.4801
            2   C8y C     7.4735  -10.1090
            3   O2x O     8.7155  -12.2055
            4   C8y C     6.2993  -12.2055
            5   C1x C     8.7155   -9.3895
            6   C8y C     6.2993   -9.3895
            7   C1z C     9.8957  -11.4801
            8   C8x C     5.0573  -11.4801
            9   C1a C     6.2993  -13.6010
            10  C1x C     9.8957  -10.1090
            11  C8y C     5.0573  -10.1090
            12  C1b C    11.1500  -12.2055
            13  C1a C     9.8957  -12.8572
            14  O1a O     3.8215   -9.3895
            15  C1b C    12.3427  -11.5660
            16  C2b C    13.5661  -12.2792
            17  C2c C    14.8081  -11.6399
            18  C1b C    16.0193  -12.3652
            19  C1a C    14.8045  -10.2810
            20  C1b C    17.2490  -11.6399
            21  C2b C    18.4355  -12.3652
            22  C2c C    19.6774  -11.6767
            23  C1b C    20.8761  -12.4329
            24  C1a C    19.6774  -10.3242
            25  C1b C    22.0935  -11.7504
            26  C2b C    23.2801  -12.5006
            27  C2c C    24.5098  -11.7504
            28  C1a C    24.5098  -10.3979
            29  C1a C    25.7087  -12.5006
            30  C1a C     6.3167   -7.9783
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    7  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   27  29 1
            29    7  10 1
            30    8  11 2
            31    6  30 1


entry: C14155
name: --- - gamma-Tocotrienol
formula: C28H42O2
kcf:
ATOM        30
            1   C8y C     9.7601  -12.4601
            2   C8y C     9.7601  -11.0890
            3   O2x O    11.0021  -13.1855
            4   C8y C     8.5859  -13.1855
            5   C1x C    11.0021  -10.3695
            6   C8x C     8.5859  -10.3695
            7   C1z C    12.1823  -12.4601
            8   C8y C     7.3439  -12.4601
            9   C1a C     8.5859  -14.5810
            10  C1x C    12.1823  -11.0890
            11  C8y C     7.3439  -11.0890
            12  C1b C    13.4366  -13.1855
            13  C1a C    12.1823  -13.8372
            14  O1a O     6.1082  -10.3695
            15  C1b C    14.6293  -12.5460
            16  C2b C    15.8527  -13.2592
            17  C2c C    17.0947  -12.6199
            18  C1b C    18.3059  -13.3452
            19  C1a C    17.0911  -11.2610
            20  C1b C    19.5356  -12.6199
            21  C2b C    20.7221  -13.3452
            22  C2c C    21.9640  -12.6567
            23  C1b C    23.1627  -13.4129
            24  C1a C    21.9640  -11.3042
            25  C1b C    24.3801  -12.7304
            26  C2b C    25.5667  -13.4806
            27  C2c C    26.7964  -12.7304
            28  C1a C    26.7964  -11.3779
            29  C1a C    27.9953  -13.4806
            30  C1a C     6.1169  -13.1645
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    7  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   27  29 1
            29    7  10 1
            30    8  11 2
            31    8  30 1


entry: C14156
name: --- - delta-Tocotrienol
formula: C27H40O2
kcf:
ATOM        29
            1   C8y C     9.7620  -11.7628
            2   C8y C     9.7620  -10.3913
            3   O2x O    11.0043  -12.4884
            4   C8y C     8.5876  -12.4884
            5   C1x C    11.0043   -9.6717
            6   C8x C     8.5876   -9.6717
            7   C1z C    12.1849  -11.7628
            8   C8x C     7.3452  -11.7628
            9   C1a C     8.5876  -13.8842
            10  C1x C    12.1849  -10.3913
            11  C8y C     7.3452  -10.3913
            12  C1b C    13.4395  -12.4884
            13  C1a C    12.1849  -13.1402
            14  O1a O     6.1091   -9.6717
            15  C1b C    14.6325  -11.8487
            16  C2b C    15.8562  -12.5621
            17  C2c C    17.0985  -11.9226
            18  C1b C    18.3100  -12.6481
            19  C1a C    17.0948  -10.5634
            20  C1b C    19.5400  -11.9226
            21  C2b C    20.7267  -12.6481
            22  C2c C    21.9689  -11.9594
            23  C1b C    23.1680  -12.7158
            24  C1a C    21.9689  -10.6066
            25  C1b C    24.3857  -12.0332
            26  C2b C    25.5726  -12.7835
            27  C2c C    26.8026  -12.0332
            28  C1a C    26.8026  -10.6803
            29  C1a C    28.0018  -12.7835
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    7  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   27  29 1
            29    7  10 1
            30    8  11 2


entry: C14157
name: --- - Stylisterol A
formula: C28H46O3
comment: Stylissa sp.
kcf:
ATOM        31
            1   C1y C    17.0106  -12.4669
            2   C1z C    15.8366  -13.1445
            3   C1z C    17.0106  -11.1118
            4   C1x C    19.3587  -12.4669
            5   C1y C    14.6683  -12.4669
            6   C1y C    15.8307  -14.4996
            7   C1y C    18.1963  -10.4343
            8   C1x C    15.8366  -10.4343
            9   C1a C    17.0047   -9.7567
            10  C1x C    19.3587  -11.1118
            11  C1z C    13.4826  -13.1445
            12  C1x C    14.6683  -11.1118
            13  C2x C    14.6683  -15.1772
            14  C1c C    18.1963   -9.0792
            15  C2y C    13.4826  -14.4996
            16  C1x C    12.3145  -12.4669
            17  C1a C    13.4709  -11.7894
            18  C2b C    19.3938   -8.3899
            19  C1a C    16.9930   -8.3842
            20  C1x C    12.3145  -15.1772
            21  C1x C    11.1405  -13.1445
            22  C2b C    20.5912   -9.0849
            23  C1y C    11.1405  -14.4996
            24  C1c C    21.7886   -8.3899
            25  O1a O     9.9548  -15.1772
            26  C1c C    22.9917   -9.0849
            27  C1a C    24.1891   -8.3957
            28  C1a C    22.9860  -10.4693
            29  O1a O    15.8249  -11.7894
            30  O1a O    17.0409  -15.1985
            31  C1a C    21.7872   -7.0000
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
            32    2  29 1 #Up
            33    6  30 1 #Up
            34   24  31 1


entry: C14158
name: --- - Stylisterol B
formula: C28H46O4
comment: Stylissa sp.
kcf:
ATOM        32
            1   C1y C    16.9996  -13.1233
            2   C1z C    15.8320  -13.8238
            3   C1z C    16.9996  -11.7689
            4   C1x C    19.3347  -13.1233
            5   C1y C    14.6644  -13.1233
            6   C1y C    15.8320  -15.1782
            7   C1y C    18.1671  -11.1152
            8   C1x C    15.8320  -11.1152
            9   C1a C    16.9996  -10.4146
            10  C1x C    19.3347  -11.7689
            11  C1z C    13.4502  -13.8238
            12  C1x C    14.6644  -11.7689
            13  C2x C    14.6644  -15.8320
            14  C1c C    18.1671   -9.7607
            15  C2y C    13.4502  -15.1782
            16  C1x C    12.2826  -13.1233
            17  C1b C    13.4502  -12.4695
            18  C2b C    19.3814   -9.0602
            19  C1a C    16.9529   -9.0602
            20  C1x C    12.2826  -15.8320
            21  C1x C    11.1152  -13.8238
            22  C2b C    20.5957   -9.7607
            23  C1y C    11.1152  -15.1782
            24  C1c C    21.7632   -9.0602
            25  O1a O     9.9008  -15.8320
            26  C1c C    22.9775   -9.7607
            27  C1a C    24.1917   -9.0602
            28  C1a C    22.9775  -11.1152
            29  O1a O    15.7853  -12.4695
            30  O1a O    16.9996  -15.8788
            31  C1a C    21.7632   -7.6591
            32  O1a O    12.4695  -11.4887
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
            32    2  29 1 #Up
            33    6  30 1 #Up
            34   24  31 1
            35   17  32 1


entry: C14159
name: --- - Stylisterol C
formula: C28H46O3
comment: Stylissa sp.
kcf:
ATOM        31
            1   C1y C    17.1905  -13.9727
            2   C1y C    16.0154  -14.6509
            3   C1z C    17.1905  -12.6163
            4   C1x C    19.5410  -13.9727
            5   C1y C    14.8460  -13.9727
            6   C1y C    16.0562  -16.0074
            7   C1y C    18.3774  -11.9380
            8   C1x C    16.0154  -11.9380
            9   C1a C    17.1846  -11.2598
            10  C1x C    19.5410  -12.6163
            11  C1z C    13.6591  -14.6509
            12  C1x C    14.8460  -12.6163
            13  C1y C    14.8460  -16.6856
            14  C1c C    18.3774  -10.5817
            15  C2y C    13.6591  -16.0074
            16  C1x C    12.4899  -13.9727
            17  C1a C    13.6474  -13.2945
            18  C2b C    19.5761   -9.8917
            19  C1a C    17.1729   -9.8860
            20  C2x C    12.4899  -16.6856
            21  C1x C    11.3147  -14.6509
            22  C2b C    20.7747  -10.5874
            23  C1y C    11.3147  -16.0074
            24  C1c C    21.9732   -9.8917
            25  O1a O    10.1278  -16.6856
            26  C1c C    23.1775  -10.5874
            27  C1a C    24.3761   -9.8975
            28  C1a C    23.1718  -11.9731
            29  O1a O    17.2209  -16.7069
            30  C1a C    21.9718   -8.5004
            31  O1a O    14.8405  -18.0658
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1
            19   15  20 2
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 1
            31   21  23 1
            32    6  29 1 #Down
            33   24  30 1
            34   13  31 1 #Up


entry: C14160
name: --- - Hatomasterol
formula: C28H46O3
comment: Stylissa sp.
kcf:
ATOM        31
            1   C1y C    16.9805  -12.4793
            2   C1y C    15.8054  -13.1576
            3   C1z C    16.9805  -11.1229
            4   C1x C    19.3310  -12.4793
            5   C1y C    14.6360  -12.4793
            6   C1y C    15.7996  -14.5140
            7   C1y C    18.1674  -10.4447
            8   C1x C    15.8054  -10.4447
            9   C1a C    16.9746   -9.7665
            10  C1x C    19.3310  -11.1229
            11  C1z C    13.4491  -13.1576
            12  C1x C    14.6360  -11.1229
            13  C1y C    14.6360  -15.1923
            14  C1c C    18.1674   -9.0883
            15  C1z C    13.4491  -14.5140
            16  C1x C    12.2799  -12.4793
            17  C2b C    19.3661   -8.3984
            18  C1a C    16.9629   -8.3927
            19  C1x C    12.2799  -15.1923
            20  C1x C    11.1047  -13.1576
            21  C2b C    20.5647   -9.0940
            22  C1y C    11.1047  -14.5140
            23  C1c C    21.7632   -8.3984
            24  O1a O     9.9178  -15.1923
            25  C1c C    22.9675   -9.0940
            26  C1a C    24.1661   -8.4042
            27  C1a C    22.9618  -10.4798
            28  O1a O    17.0109  -15.2136
            29  C1a C    21.7618   -7.0071
            30  O1a O    14.6305  -16.5725
            31  C1x C    12.2267  -13.8600
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   25  26 1
            26   25  27 1
            27    7  10 1
            28    8  12 1
            29   13  15 1
            30   20  22 1
            31    6  28 1 #Down
            32   23  29 1
            33   13  30 1 #Up
            34   11  31 1 #Up
            35   15  31 1 #Up


entry: C14161
name: --- - Gibberellin A37
formula: C20H26O5
kcf:
ATOM        25
            1   C1y C    13.9004  -11.6177
            2   C1z C    16.0494  -10.3679
            3   C1y C    14.9801   -9.7431
            4   C1y C    16.0555  -11.6055
            5   C1x C    17.1249   -9.7492
            6   C1x C    17.1129  -10.9808
            7   C1z C    13.9048  -10.3679
            8   C1x C    14.9801   -8.5056
            9   C6a C    17.2089  -12.2784
            10  C1y C    17.1249   -8.5115
            11  C2y C    18.1882   -9.1183
            12  C1x C    12.8234   -9.7431
            13  C1x C    13.8928   -9.1183
            14  C1x C    16.0494   -7.8929
            15  C1z C    12.8234  -12.2364
            16  O6a O    18.3803  -11.5935
            17  O6a O    17.2030  -13.6302
            18  C2a C    19.3778   -8.7999
            19  C1x C    11.7540  -10.3679
            20  O7x O    12.7573   -8.4695
            21  C1y C    11.7540  -11.6115
            22  C7x C    11.6138   -9.1206
            23  O7x O    10.1764   -9.1206
            24  C1a C    12.8115  -13.6722
            25  O1a O    10.5406  -12.3078
BOND        29
            1     2   4 1
            2     2   5 1
            3     2   6 1 #Up
            4     3   7 1
            5     3   8 1
            6     4   1 1
            7     4   9 1 #Up
            8     5  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 1 #Down
            12    8  14 1
            13    1  15 1
            14    9  16 1
            15    9  17 2
            16   11  18 2
            17   13  20 1
            18   15  21 1
            19    7   1 1
            20   10  11 1 #Up
            21   10  14 1
            22   19  21 1
            23   20  22 1
            24   15  22 1 #Down
            25   22  23 2
            26    2   3 1
            27   15  24 1 #Up
            28   19  12 1
            29   21  25 1 #Up


entry: C14162
name: --- - Gibberellin A15
formula: C20H26O4
kcf:
ATOM        24
            1   C1y C    13.8941  -11.6201
            2   C1z C    16.0349  -10.3750
            3   C1y C    14.9696   -9.7526
            4   C1y C    16.0409  -11.6079
            5   C1x C    17.1063   -9.7587
            6   C1x C    17.0943  -10.9856
            7   C1z C    13.8984  -10.3750
            8   C1x C    14.9696   -8.5198
            9   C6a C    17.1899  -12.2782
            10  C1y C    17.1063   -8.5257
            11  C2y C    18.1655   -9.1302
            12  C1x C    12.8212   -9.7526
            13  C1x C    13.8865   -9.1302
            14  C1x C    16.0349   -7.9095
            15  C1z C    12.8212  -12.2364
            16  O6a O    18.3569  -11.5960
            17  O6a O    17.1841  -13.6249
            18  C2a C    19.3506   -8.8130
            19  C1x C    11.7558  -10.3750
            20  O7x O    12.7553   -8.4839
            21  C1x C    11.7558  -11.6139
            22  C7x C    11.6162   -9.1325
            23  O7x O    10.1843   -9.1325
            24  C1a C    12.8093  -13.6667
BOND        28
            1     2   4 1
            2     2   5 1
            3     2   6 1 #Up
            4     3   7 1
            5     3   8 1
            6     4   1 1
            7     4   9 1 #Up
            8     5  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 1 #Down
            12    8  14 1
            13    1  15 1
            14    9  16 1
            15    9  17 2
            16   11  18 2
            17   13  20 1
            18   15  21 1
            19    7   1 1
            20   10  11 1 #Up
            21   10  14 1
            22   19  21 1
            23   20  22 1
            24   15  22 1 #Down
            25   22  23 2
            26    2   3 1
            27   15  24 1 #Up
            28   19  12 1


entry: C14163
name: --- - Phenyl salicylate
formula: C13H10O3
kcf:
ATOM        16
            1   C8x C    15.6333  -20.3467
            2   C8y C    15.6333  -18.9467
            3   C8y C    14.4209  -18.2467
            4   C8x C    13.2085  -18.9467
            5   C8x C    13.2085  -20.3467
            6   C8x C    14.4209  -21.0467
            7   C7a C    14.4209  -16.8467
            8   O7a O    13.2078  -16.1463
            9   O7a O    15.6327  -16.1471
            10  O1a O    16.8458  -18.2467
            11  C8y C    15.6327  -14.7467
            12  C8x C    16.8456  -14.0464
            13  C8x C    16.8456  -12.6464
            14  C8x C    15.6332  -11.9464
            15  C8x C    14.4202  -12.6467
            16  C8x C    14.4202  -14.0467
BOND        17
            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     3   7 1
            8     7   8 2
            9     7   9 1
            10    2  10 1
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1


entry: C14164
name: --- - Acetrizoic acid
formula: C9H6I3NO3
kcf:
ATOM        16
            1   C8x C    19.6863  -17.2128
            2   C8y C    19.6863  -15.8134
            3   C8y C    20.8992  -17.9125
            4   C8y C    20.8992  -15.1136
            5   X   I    18.4735  -15.1136
            6   C8y C    22.1121  -17.2128
            7   X   I    20.8992  -19.3120
            8   C8y C    22.1121  -15.8134
            9   C6a C    20.8992  -13.7142
            10  N1b N    23.3249  -17.9125
            11  X   I    23.3249  -15.1136
            12  O6a O    19.6863  -13.0144
            13  O6a O    22.1121  -13.0144
            14  C5a C    24.5378  -17.2128
            15  C1a C    25.7507  -17.9125
            16  O5a O    24.5378  -15.8134
BOND        16
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   14  15 1
            15   14  16 2
            16    6   8 2


entry: C14165
name: --- - Metrizoic acid
formula: C12H11I3N2O4
kcf:
ATOM        21
            1   C8y C    21.7165  -17.9130
            2   C8y C    21.7165  -16.5136
            3   C8y C    22.9295  -18.6128
            4   N1c N    20.5037  -18.6128
            5   C8y C    22.9295  -15.8138
            6   X   I    20.5037  -15.8138
            7   C8y C    24.1423  -17.9130
            8   X   I    22.9295  -20.0123
            9   C5a C    19.2908  -17.9130
            10  C8y C    24.1423  -16.5136
            11  C6a C    22.9295  -14.4143
            12  N1b N    25.3552  -18.6128
            13  C1a C    18.0779  -18.6128
            14  O5a O    19.2908  -16.5136
            15  X   I    25.3552  -15.8138
            16  O6a O    21.7165  -13.7146
            17  O6a O    24.1423  -13.7146
            18  C5a C    26.5681  -17.9130
            19  C1a C    27.7810  -18.6128
            20  O5a O    26.5681  -16.5136
            21  C1a C    20.5037  -20.0123
BOND        21
            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     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   18  19 1
            19   18  20 2
            20    7  10 2
            21    4  21 1


entry: C14166
name: --- - alpha-Eucaine
formula: C19H27NO4
kcf:
ATOM        24
            1   C8x C    11.0600  -12.6000
            2   C8x C    11.0600  -14.0000
            3   C8x C    12.2724  -14.7000
            4   C8y C    13.4849  -14.0000
            5   C8x C    13.4849  -12.6000
            6   C8x C    12.2724  -11.9000
            7   C7a C    14.6987  -14.7008
            8   O7a O    15.9124  -14.0000
            9   O7a O    14.6987  -16.1000
            10  C1z C    17.1255  -14.7004
            11  C1x C    17.1255  -16.1000
            12  C1z C    18.3380  -16.8000
            13  N1y N    19.5504  -16.1000
            14  C1z C    19.5504  -14.7004
            15  C1x C    18.3380  -14.0004
            16  C1a C    20.7667  -16.8000
            17  C1a C    19.5533  -13.3000
            18  C1a C    20.7667  -15.4000
            19  C1a C    17.1267  -17.5000
            20  C1a C    19.5533  -17.5000
            21  C7a C    17.1267  -13.3000
            22  O7a O    18.3397  -12.6010
            23  O7a O    15.9148  -12.5990
            24  C1a C    15.9159  -11.2000
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     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   13  16 1
            18   14  17 1
            19   14  18 1
            20   12  19 1
            21   12  20 1
            22   10  21 1
            23   21  22 2
            24   21  23 1
            25   23  24 1


entry: C14167
name: --- - beta-Eucaine
formula: C15H21NO2
kcf:
ATOM        18
            1   C8x C    14.6533  -15.9600
            2   C8x C    14.6533  -17.3600
            3   C8x C    15.8667  -18.0600
            4   C8y C    17.0800  -17.3600
            5   C8x C    17.0800  -15.9600
            6   C8x C    15.8667  -15.2600
            7   C7a C    18.2933  -18.0600
            8   O7a O    19.5067  -17.3600
            9   O7a O    18.2933  -19.4600
            10  C1y C    20.7200  -18.0600
            11  C1x C    20.7200  -19.4600
            12  C1y C    21.9333  -20.1600
            13  N1x N    23.1467  -19.4600
            14  C1z C    23.1467  -18.0600
            15  C1x C    21.9333  -17.3600
            16  C1a C    21.9333  -21.5600
            17  C1a C    24.3600  -18.7600
            18  C1a C    23.1467  -16.6600
BOND        19
            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 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   12  16 1
            18   14  17 1
            19   14  18 1


entry: C14168
name: --- - 3-(Dimethylamino)propyl benzoate
formula: C12H17NO2
kcf:
ATOM        15
            1   C8x C     7.4667  -11.9000
            2   C8x C     7.4667  -13.3000
            3   C8x C     8.6791  -14.0000
            4   C8y C     9.8915  -13.3000
            5   C8x C     9.8915  -11.9000
            6   C8x C     8.6791  -11.2000
            7   C7a C    11.1058  -14.0000
            8   O7a O    12.3182  -13.3000
            9   C1b C    13.5306  -14.0000
            10  C1b C    14.7431  -13.3000
            11  C1b C    15.9555  -14.0000
            12  O7a O    11.1062  -15.4000
            13  N1c N    17.1713  -13.2981
            14  C1a C    18.3861  -13.9994
            15  C1a C    17.1713  -11.9000
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    9  10 1
            11   10  11 1
            12    7  12 2
            13   11  13 1
            14   13  14 1
            15   13  15 1


entry: C14169
name: --- - Stovaine
formula: C14H21NO2
kcf:
ATOM        17
            1   C8x C    14.6522  -16.2849
            2   C8x C    14.6522  -17.6847
            3   C8x C    15.8644  -18.3846
            4   C8y C    17.0767  -17.6847
            5   C8x C    17.0767  -16.2849
            6   C8x C    15.8644  -15.5850
            7   C7a C    18.2907  -18.3846
            8   O7a O    19.5030  -17.6847
            9   C1d C    20.7153  -18.3846
            10  C1b C    21.9275  -17.6847
            11  N1c N    23.1398  -18.3846
            12  C1a C    24.3521  -17.6847
            13  O7a O    18.2912  -19.7844
            14  C1b C    19.5048  -19.0845
            15  C1a C    21.9311  -19.0845
            16  C1a C    23.1398  -19.7844
            17  C1a C    19.5067  -20.4867
BOND        17
            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   10  11 1
            12   11  12 1
            13    7  13 2
            14    9  14 1
            15    9  15 1
            16   11  16 1
            17   14  17 1


entry: C14170
name: --- - p-Aminosalicylic acid methyl ester
formula: C8H9NO3
kcf:
ATOM        12
            1   C8y C    10.5467  -12.6467
            2   C8x C    10.5467  -14.0467
            3   C8x C    11.7591  -14.7467
            4   C8y C    12.9715  -14.0467
            5   C8y C    12.9715  -12.6467
            6   C8x C    11.7591  -11.9467
            7   N1a N     9.3342  -11.9467
            8   O1a O    14.1853  -11.9459
            9   C7a C    14.1853  -14.7474
            10  O7a O    15.3991  -14.0467
            11  O7a O    14.1853  -16.1467
            12  C1a C    16.6122  -14.7471
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     1   7 1
            8     5   8 1
            9     4   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1


entry: C14171
name: --- - Orthoform
formula: C8H9NO3
kcf:
ATOM        12
            1   C8y C    14.1867  -12.6000
            2   C8x C    14.1867  -14.0000
            3   C8x C    15.3991  -14.7000
            4   C8y C    16.6115  -14.0000
            5   C8x C    16.6115  -12.6000
            6   C8y C    15.3991  -11.9000
            7   C7a C    17.8253  -14.7008
            8   O7a O    19.0391  -14.0000
            9   O7a O    17.8253  -16.1000
            10  C1a C    20.2522  -14.7004
            11  O1a O    12.9742  -11.9000
            12  N1a N    15.3991  -10.5000
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 1
            9     7   9 2
            10    8  10 1
            11    1  11 1
            12    6  12 1


entry: C14172
name: --- - Hexylcaine
formula: C16H23NO2
kcf:
ATOM        19
            1   C8y C    27.6950  -15.5830
            2   C8x C    27.6950  -14.1834
            3   C8x C    26.4828  -13.4835
            4   C8x C    25.2707  -14.1834
            5   C8x C    25.2707  -15.5830
            6   C8x C    26.4828  -16.2828
            7   C7a C    28.9071  -16.2828
            8   O7a O    30.1199  -15.5826
            9   O7a O    28.9071  -17.6825
            10  C1c C    31.3331  -16.2830
            11  C1b C    32.5460  -15.5827
            12  C1a C    31.3331  -17.6825
            13  N1b N    33.7591  -16.2830
            14  C1y C    34.9721  -15.5827
            15  C1x C    36.1852  -16.2830
            16  C1x C    37.3973  -15.5832
            17  C1x C    37.3973  -14.1836
            18  C1x C    36.1842  -13.4832
            19  C1x C    34.9721  -14.1831
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   10  12 1
            13   11  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   14  19 1


entry: C14173
name: --- - Piperocaine - Metycaine
formula: C16H23NO2
kcf:
ATOM        19
            1   C8y C    20.9706  -19.1499
            2   C8x C    20.9706  -17.7504
            3   C8x C    19.7576  -17.0507
            4   C8x C    18.5448  -17.7504
            5   C8x C    18.5448  -19.1499
            6   C8x C    19.7576  -19.8496
            7   C7a C    22.1834  -19.8496
            8   O7a O    23.3962  -19.1499
            9   O7a O    22.1834  -21.2491
            10  C1b C    24.6092  -19.8496
            11  C1b C    25.8220  -19.1499
            12  C1b C    27.0348  -19.8496
            13  N1y N    28.2478  -19.1499
            14  C1y C    29.4606  -19.8496
            15  C1x C    30.6734  -19.1499
            16  C1x C    30.6734  -17.7504
            17  C1x C    29.4606  -17.0507
            18  C1x C    28.2478  -17.7504
            19  C1a C    29.4606  -21.2491
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  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   13  18 1
            20   14  19 1


entry: C14174
name: --- - Allocain-S
formula: C20H25NO2
kcf:
ATOM        23
            1   C8x C    14.6524  -14.8853
            2   C8x C    14.6524  -16.2852
            3   C8x C    15.8647  -16.9851
            4   C8y C    17.0769  -16.2852
            5   C8x C    17.0769  -14.8853
            6   C8x C    15.8647  -14.1854
            7   C7a C    18.2906  -16.9858
            8   O7a O    19.5043  -16.2852
            9   O7a O    18.2906  -18.3849
            10  C1c C    20.7172  -16.9855
            11  C1c C    21.9306  -16.2850
            12  C8y C    20.7172  -18.3849
            13  C8x C    19.5058  -19.0844
            14  C8x C    19.5058  -20.4842
            15  C8x C    20.7181  -21.1841
            16  C8x C    21.9295  -20.4847
            17  C8x C    21.9295  -19.0849
            18  N1c N    23.1437  -16.9854
            19  C1a C    21.9306  -14.8853
            20  C1b C    24.3569  -16.2849
            21  C1b C    23.1437  -18.3849
            22  C1a C    25.5725  -16.9866
            23  C1a C    24.3589  -19.0871
BOND        24
            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 1
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   11  18 1
            20   11  19 1
            21   18  20 1
            22   18  21 1
            23   20  22 1
            24   21  23 1


entry: C14175
name: --- - Diethyl phthalate - Diethyl 1,2-benzenedicarboxylate
formula: C12H14O4
kcf:
ATOM        16
            1   C8x C    18.1618  -16.2281
            2   C8x C    18.1629  -17.6183
            3   C8x C    19.3650  -15.5321
            4   C8x C    19.3673  -18.3125
            5   C8y C    20.5695  -16.2261
            6   C8y C    20.5707  -17.6163
            7   C7a C    21.7729  -15.5302
            8   C7a C    21.7752  -18.3104
            9   O7a O    22.9773  -16.2243
            10  O7a O    22.9784  -17.6144
            11  C1b C    24.1701  -15.5340
            12  C1a C    25.3852  -16.2343
            13  C1b C    24.1516  -18.2902
            14  C1a C    25.3419  -17.6014
            15  O7a O    21.7718  -14.1154
            16  O7a O    21.7761  -19.8845
BOND        16
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15    7  15 2
            16    8  16 2


entry: C14176
name: --- - Chlordane - 1,2,4,5,6,7,10,10-Octachloro-4,7,8,9-tetrahydro-4,7-methyleneindane
formula: C10H6Cl8
kcf:
ATOM        18
            1   C1z C    21.2911  -17.7870
            2   C1y C    22.4470  -18.4543
            3   C2y C    20.1353  -18.4543
            4   C2y C    20.1566  -19.7891
            5   C1z C    21.2911  -19.1217
            6   C1y C    22.4525  -19.7796
            7   C1z C    20.6238  -16.6524
            8   C1x C    23.7146  -20.1840
            9   C1y C    24.4892  -19.1087
            10  C1y C    23.7058  -18.0396
            11  X   Cl   24.1076  -16.7850
            12  X   Cl   25.8292  -19.1031
            13  X   Cl   22.2255  -16.8527
            14  X   Cl   21.2911  -20.4565
            15  X   Cl   18.9903  -17.8053
            16  X   Cl   19.5033  -20.9530
            17  X   Cl   21.2412  -15.2217
            18  X   Cl   19.6894  -15.7181
BOND        20
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     5   7 1
            8     2   6 1
            9     6   8 1
            10    8   9 1
            11    9  10 1
            12    2  10 1
            13   10  11 1
            14    9  12 1
            15    1  13 1 #Down
            16    5  14 1 #Up
            17    3  15 1
            18    4  16 1
            19    7  17 1
            20    7  18 1


entry: C14177
name: --- - Lombricine - L-Lombricine
formula: C6H15N4O6P
kcf:
ATOM        17
            1   O2b O    13.8978   -9.2849
            2   C1b C    15.1029   -9.9951
            3   C1b C    16.3206   -9.3066
            4   N1b N    17.5256  -10.0169
            5   C2c C    18.7432   -9.3283
            6   N1a N    19.9484  -10.0386
            7   N2a N    18.7558   -7.9218
            8   P1b P    12.4936   -9.2740
            9   O1c O    12.4936  -10.6728
            10  O3b O    12.4936   -7.8752
            11  O2b O    11.0948   -9.2740
            12  C1b C    11.0991   -7.8752
            13  C1c C     9.8899   -7.1719
            14  C6a C     9.8942   -5.7732
            15  O6a O    11.0973   -5.0835
            16  O6a O     8.6778   -5.0659
            17  N1a N     8.6690   -7.8718
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     1   8 1
            8     8   9 1
            9     8  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   13  17 1 #Down


entry: C14178
name: --- - N-Phospholombricine - N-Phospho-L-lombricine
formula: C6H16N4O9P2
kcf:
ATOM        21
            1   O2b O    17.1320  -15.2709
            2   C1b C    18.3381  -15.9817
            3   C1b C    19.5568  -15.2926
            4   N1b N    20.7629  -16.0035
            5   C2c C    21.9815  -15.3144
            6   N1b N    23.1877  -16.0252
            7   P1b P    24.5933  -16.0067
            8   O1c O    25.9933  -16.0067
            9   O3b O    24.5841  -14.6067
            10  O1c O    24.6025  -17.4066
            11  N2a N    21.9941  -13.9067
            12  P1b P    15.7267  -15.2600
            13  O1c O    15.7267  -16.6600
            14  O3b O    15.7267  -13.8600
            15  O2b O    14.3267  -15.2600
            16  C1b C    14.3310  -13.8600
            17  C1c C    13.1208  -13.1562
            18  C6a C    13.1251  -11.7563
            19  O6a O    14.3292  -11.0660
            20  O6a O    11.9077  -11.0484
            21  N1a N    11.8989  -13.8566
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     7   9 2
            9     7  10 1
            10    5  11 2
            11    1  12 1
            12   12  13 1
            13   12  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   17  21 1 #Down


entry: C14179
name: --- - Sulfoacetate - Sulfoacetic acid
formula: C2H4O5S
kcf:
ATOM        8
            1   C1b C    14.4214  -11.1293
            2   S4a S    16.0425  -11.1293
            3   C6a C    13.2494  -10.4529
            4   O1d O    16.0425   -9.7822
            5   O3c O    16.0425  -12.4879
            6   O3c O    17.3953  -11.1293
            7   O6a O    12.0830  -11.1293
            8   O6a O    13.2475   -9.0340
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     2   6 2
            6     3   7 2
            7     3   8 1


entry: C14180
name: --- - S-(Hydroxymethyl)glutathione
formula: C11H19N3O7S
kcf:
ATOM        22
            1   C1c C    15.9600  -10.7800
            2   C5a C    17.1733  -11.4333
            3   N1b N    14.7467  -11.4800
            4   C1b C    15.9600   -9.3800
            5   N1b N    18.3867  -10.6867
            6   O5a O    17.1733  -12.8333
            7   C5a C    13.5333  -10.8267
            8   S2a S    17.1267   -8.6333
            9   C1b C    19.6000  -11.3400
            10  C1b C    12.3200  -11.5733
            11  O5a O    13.5333   -9.4267
            12  C6a C    20.8133  -10.5933
            13  C1b C    11.1067  -10.9200
            14  O6a O    22.0267  -11.2467
            15  O6a O    20.8133   -9.1933
            16  C1c C     9.8933  -11.6667
            17  C6a C     8.6800  -11.0133
            18  N1a N     9.9400  -13.0667
            19  O6a O     7.5133  -11.8067
            20  O6a O     8.6800   -9.6133
            21  C1b C    18.3400   -9.2867
            22  O1a O    19.5533   -8.5400
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2
            20    8  21 1
            21   21  22 1


entry: C14181
name: --- - 2-Benzothiazolesulfonamide
formula: C7H6N2O2S2
kcf:
ATOM        13
            1   C8y C    27.2533   -9.5200
            2   C8y C    27.2533  -10.9200
            3   C8x C    26.0400  -11.6200
            4   C8x C    24.8267  -10.9200
            5   C8x C    24.8267   -9.5200
            6   C8x C    26.0400   -8.8200
            7   S2x S    28.5600   -9.1000
            8   C8y C    29.4000  -10.2200
            9   N5x N    28.5600  -11.3400
            10  S4a S    30.8000  -10.2200
            11  O3c O    30.8000   -8.8200
            12  O3c O    30.8000  -11.6200
            13  N1a N    32.2000  -10.2200
BOND        14
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    8  10 1
            12   10  11 2
            13   10  12 2
            14   10  13 1


entry: C14182
name: --- - m-Benzenedisulfonamide
formula: C6H8N2O4S2
kcf:
ATOM        14
            1   S4a S    24.2943   -9.3851
            2   C8y C    25.5068  -10.0730
            3   N1a N    23.0759   -8.6972
            4   O3c O    24.9822   -8.1724
            5   O3c O    23.6005  -10.6035
            6   C8x C    25.5185  -11.4896
            7   C8x C    26.7195   -9.3675
            8   C8x C    26.7369  -12.1658
            9   C8y C    27.9377  -10.0671
            10  C8x C    27.9436  -11.4605
            11  S4a S    29.1445   -9.3559
            12  N1a N    30.3572   -8.6505
            13  O3c O    28.4449   -8.1550
            14  O3c O    29.8500  -10.5685
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 2
            13   11  14 2
            14    9  10 1


entry: C14183
name: --- - Compactin diol lactone - ML-236A
formula: C18H26O4
kcf:
ATOM        22
            1   C1x C    10.5933  -16.7067
            2   C1x C    10.5933  -18.1067
            3   C2x C    11.8058  -18.8067
            4   C2y C    13.0182  -18.1067
            5   C1y C    13.0182  -16.7067
            6   C1y C    11.8058  -16.0067
            7   C2x C    14.2306  -18.8067
            8   C2x C    15.4431  -18.1067
            9   C1y C    15.4431  -16.7067
            10  C1y C    14.2306  -16.0067
            11  C1b C    14.2306  -14.6067
            12  C1b C    15.4451  -13.9055
            13  C1y C    15.4467  -12.5067
            14  O7x O    16.6599  -11.8080
            15  C7x C    16.6615  -10.4080
            16  C1x C    15.4498   -9.7067
            17  C1y C    14.2366  -10.4053
            18  C1x C    14.2350  -11.8053
            19  C1a C    16.6582  -16.0051
            20  O1a O    11.8058  -14.6067
            21  O7x O    17.8742   -9.7097
            22  O1a O    13.0231   -9.7029
BOND        24
            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   10  11 1 #Up
            13   11  12 1
            14   13  12 1 #Down
            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    9  19 1 #Up
            22    6  20 1 #Down
            23   15  21 2
            24   17  22 1 #Up


entry: C14184
name: --- - Mirex
formula: C10Cl12
kcf:
ATOM        22
            1   C1z C    21.1107  -16.9993
            2   C1z C    21.9031  -17.6982
            3   C1z C    22.6681  -16.9993
            4   C1z C    21.1107  -18.5513
            5   X   Cl   20.0870  -16.7627
            6   C1z C    23.4607  -17.6982
            7   C1z C    21.9031  -19.2448
            8   X   Cl   21.4683  -16.2288
            9   C1z C    22.6681  -18.5513
            10  C1z C    24.5338  -16.4655
            11  X   Cl   22.3158  -15.8547
            12  C1z C    20.1365  -19.9657
            13  X   Cl   19.9438  -18.8155
            14  C1z C    23.4607  -19.2448
            15  X   Cl   24.7815  -17.5276
            16  X   Cl   22.2003  -20.4061
            17  X   Cl   23.8680  -18.3863
            18  X   Cl   25.6456  -16.4711
            19  X   Cl   24.8696  -15.4638
            20  X   Cl   24.5338  -19.7292
            21  X   Cl   19.7677  -21.1757
            22  X   Cl   19.0455  -19.9278
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    9  17 1
            17   10  18 1
            18   10  19 1
            19   14  20 1
            20    4   9 1
            21    6  10 1
            22    7  12 1
            23    7  14 1
            24    9  14 1
            25   12  21 1
            26   12  22 1


entry: C14185
name: --- - Heptachlor - Heptachlorane
formula: C10H5Cl7
kcf:
ATOM        17
            1   C1z C    21.9390  -17.8031
            2   C1y C    23.0923  -18.4689
            3   C2y C    20.7858  -18.4689
            4   C2y C    20.8070  -19.8007
            5   C1z C    21.9390  -19.1348
            6   C1y C    23.0977  -19.7912
            7   C1z C    21.2732  -16.6711
            8   C2x C    24.3570  -20.1947
            9   C2x C    25.1299  -19.1219
            10  C1y C    24.3482  -18.0552
            11  X   Cl   24.7491  -16.8034
            12  X   Cl   22.8713  -16.8709
            13  X   Cl   21.9390  -20.4666
            14  X   Cl   19.6433  -17.8214
            15  X   Cl   20.1552  -20.9620
            16  X   Cl   21.8892  -15.2436
            17  X   Cl   20.3409  -15.7389
BOND        19
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     5   7 1
            8     2   6 1
            9     6   8 1
            10    8   9 2
            11    9  10 1
            12    2  10 1
            13   10  11 1
            14    1  12 1 #Down
            15    5  13 1 #Up
            16    3  14 1
            17    4  15 1
            18    7  16 1
            19    7  17 1


entry: C14186
name: --- - Prometon - 2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine
formula: C10H19N5O
kcf:
ATOM        16
            1   C8y C    25.5222  -25.9560
            2   C8y C    23.0974  -25.9560
            3   C8y C    24.3098  -23.8560
            4   C1a C    29.1595  -26.6560
            5   C1a C    27.9471  -24.5560
            6   C1a C    19.4600  -26.6560
            7   C1a C    20.6724  -24.5560
            8   C1a C    25.5222  -21.7560
            9   C1c C    27.9471  -25.9560
            10  C1c C    20.6724  -25.9560
            11  N5x N    24.3098  -26.6560
            12  N5x N    25.5222  -24.5560
            13  N5x N    23.0974  -24.5560
            14  N1b N    26.7347  -26.6560
            15  N1b N    21.8850  -26.6560
            16  O2a O    24.3098  -22.4560
BOND        16
            1     1  11 2
            2     1  12 1
            3     1  14 1
            4     2  11 1
            5     2  13 2
            6     2  15 1
            7     3  12 2
            8     3  13 1
            9     3  16 1
            10    4   9 1
            11    5   9 1
            12    6  10 1
            13    7  10 1
            14    8  16 1
            15    9  14 1
            16   10  15 1


entry: C14187
formula: C14H9Cl5
name:
--- 
- 1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane
- o,p'-DDT
- 2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane

kcf:
ATOM        19
            1   C8y C    19.0203  -15.9296
            2   C1c C    17.8085  -15.2271
            3   C8y C    19.0203  -17.3285
            4   C8x C    20.2377  -15.2271
            5   C8y C    16.5968  -15.9236
            6   C1d C    17.8085  -13.8222
            7   C8x C    20.2377  -18.0250
            8   C8x C    21.4437  -15.9296
            9   C8x C    16.5968  -17.3228
            10  C8x C    15.3851  -15.2271
            11  X   Cl   19.0260  -13.1255
            12  X   Cl   16.5968  -13.1255
            13  X   Cl   19.1608  -14.1909
            14  C8x C    21.4437  -17.3285
            15  C8x C    15.3851  -18.0250
            16  C8x C    14.1734  -15.9236
            17  C8y C    14.1734  -17.3228
            18  X   Cl   12.9616  -18.0250
            19  X   Cl   17.8108  -18.0301
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 2
            15   10  16 1
            16   15  17 1
            17   17  18 1
            18    8  14 2
            19   16  17 2
            20    3  19 1


entry: C14188
name: --- - 3-tert-Butylphenol
formula: C10H14O
kcf:
ATOM        11
            1   C8x C    26.0192  -26.3435
            2   C8x C    24.8068  -27.0435
            3   C8x C    26.0192  -24.9435
            4   C8y C    23.5944  -26.3435
            5   C8y C    24.8068  -24.2435
            6   C8x C    23.5944  -24.9435
            7   C1a C    24.8068  -21.4435
            8   C1a C    26.2068  -22.8435
            9   C1a C    23.4068  -22.8435
            10  C1d C    24.8068  -22.8435
            11  O1a O    22.3889  -27.0393
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5  10 1
            8     7  10 1
            9     8  10 1
            10    9  10 1
            11    4  11 1


entry: C14189
name: --- - 2,4,6-Trichloro-4'-biphenylol - 4-Hydroxy-2',4',6'-trichlorobiphenyl
formula: C12H7Cl3O
kcf:
ATOM        16
            1   C8x C    26.1992  -24.4314
            2   C8x C    25.0101  -22.3181
            3   C8x C    27.4193  -23.7449
            4   C8x C    26.2303  -21.6316
            5   C8x C    21.3498  -24.3776
            6   C8x C    22.5389  -26.4909
            7   C8y C    24.9947  -23.7181
            8   C8y C    27.4349  -22.3451
            9   C8y C    21.3343  -25.7776
            10  C8y C    22.5699  -23.6911
            11  C8y C    23.8290  -25.8044
            12  C8y C    23.7745  -24.4046
            13  O1a O    28.6550  -21.6586
            14  X   Cl   19.9042  -26.6741
            15  X   Cl   22.5155  -22.2912
            16  X   Cl   24.9636  -26.5178
BOND        17
            1     1   3 2
            2     1   7 1
            3     2   4 1
            4     2   7 2
            5     3   8 1
            6     4   8 2
            7     5   9 2
            8     5  10 1
            9     6   9 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  12 2
            15   10  15 1
            16   11  12 1
            17   11  16 1


entry: C14190
name: --- - 2,3,4,5-Tetrachloro-4'-biphenylol - 4-Hydroxy-2',3',4'-5'-tetrachlorobiphenyl
formula: C12H6Cl4O
kcf:
ATOM        17
            1   C8x C    26.0760  -23.9002
            2   C8x C    24.8828  -21.7892
            3   C8x C    27.2948  -23.2113
            4   C8x C    26.1016  -21.1003
            5   C8y C    23.6385  -25.2780
            6   C8y C    24.8701  -23.1892
            7   C8y C    27.3076  -21.8114
            8   C8y C    23.6513  -23.8781
            9   C8y C    22.4197  -25.9668
            10  C8x C    22.4453  -23.1669
            11  C8y C    21.2137  -25.2558
            12  C8y C    21.2265  -23.8558
            13  O1a O    28.5264  -21.1226
            14  X   Cl   22.4068  -27.3667
            15  X   Cl   19.9949  -25.9447
            16  X   Cl   20.0205  -23.1448
            17  X   Cl   24.8567  -25.9965
BOND        18
            1     1   3 2
            2     1   6 1
            3     2   4 1
            4     2   6 2
            5     3   7 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6   8 1
            10    7  13 1
            11    8  10 1
            12    9  11 2
            13    9  14 1
            14   10  12 2
            15   11  12 1
            16   11  15 1
            17   12  16 1
            18    5  17 1


entry: C14191
name: --- - 2-Chloro-4,4'-biphenyldiol - 2-Chloro-(1,1'-biphenyl)-4,4'-diol
formula: C12H9ClO2
kcf:
ATOM        15
            1   C8x C    26.1587  -24.5725
            2   C8x C    24.8903  -22.4723
            3   C8x C    27.3713  -23.8804
            4   C8x C    26.1725  -21.7803
            5   C8x C    22.5213  -26.6487
            6   C8y C    23.7338  -25.9566
            7   C8x C    21.3226  -24.5485
            8   C8y C    24.9532  -23.8685
            9   C8y C    27.3781  -22.4844
            10  C8y C    21.3158  -25.9446
            11  C8y C    23.7407  -24.5606
            12  C8x C    22.5351  -23.8565
            13  O1a O    28.5907  -21.7923
            14  O1a O    20.1033  -26.6367
            15  X   Cl   24.9457  -26.6643
BOND        16
            1     1   3 2
            2     1   8 1
            3     2   4 1
            4     2   8 2
            5     3   9 1
            6     4   9 2
            7     5   6 2
            8     5  10 1
            9     6  11 1
            10    7  10 2
            11    7  12 1
            12    8  11 1
            13    9  13 1
            14   10  14 1
            15   11  12 2
            16    6  15 1


entry: C14192
name: --- - 2,6-Dichloro-4'-biphenylol - 2',6'-Dichloro-(1,1'-biphenyl)-4-ol
formula: C12H8Cl2O
kcf:
ATOM        15
            1   C8x C    20.7021  -26.1652
            2   C8x C    22.0077  -26.8233
            3   C8x C    20.7242  -24.7661
            4   C8x C    25.5709  -24.6003
            5   C8x C    24.3574  -22.5431
            6   C8x C    26.7586  -23.8594
            7   C8x C    25.4751  -21.8021
            8   C8y C    24.3353  -23.9422
            9   C8y C    26.7107  -22.4603
            10  C8y C    23.1954  -26.0823
            11  C8y C    21.9120  -24.0250
            12  C8y C    23.1476  -24.6833
            13  O1a O    27.8984  -21.7193
            14  X   Cl   24.4310  -26.7404
            15  X   Cl   21.9341  -22.6260
BOND        16
            1     1   2 2
            2     1   3 1
            3     2  10 1
            4     3  11 2
            5     4   6 2
            6     4   8 1
            7     5   7 1
            8     5   8 2
            9     6   9 1
            10    7   9 2
            11    8  12 1
            12    9  13 1
            13   10  12 2
            14   10  14 1
            15   11  12 1
            16   11  15 1


entry: C14193
name: --- - 2,5-Dichloro-4'-biphenylol - 2',5'-Dichloro-(1,1'-biphenyl)-4-ol
formula: C12H8Cl2O
kcf:
ATOM        15
            1   C8x C    25.6366  -24.7540
            2   C8x C    24.3753  -22.6829
            3   C8x C    26.8323  -24.0258
            4   C8x C    25.5710  -21.9547
            5   C8x C    20.8211  -26.2672
            6   C8y C    20.7882  -24.8676
            7   C8y C    23.2452  -26.2104
            8   C8y C    24.3381  -24.0826
            9   C8y C    26.7995  -22.6262
            10  C8x C    22.0495  -26.9386
            11  C8x C    21.9839  -24.1393
            12  C8y C    23.2125  -24.8108
            13  O1a O    27.9952  -21.8980
            14  X   Cl   24.4569  -26.8722
            15  X   Cl   19.5537  -24.1930
BOND        16
            1     1   3 2
            2     1   8 1
            3     2   4 1
            4     2   8 2
            5     3   9 1
            6     4   9 2
            7     5   6 2
            8     5  10 1
            9     6  11 1
            10    7  10 2
            11    7  12 1
            12    8  12 1
            13    9  13 1
            14   11  12 2
            15    7  14 1
            16    6  15 1


entry: C14194
name: --- - 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol
formula: C12H6Cl4O2
kcf:
ATOM        18
            1   C8x C    23.8331  -25.8362
            2   C8x C    22.5922  -23.7528
            3   C8x C    24.9978  -22.3200
            4   C8x C    26.2387  -24.4034
            5   C8y C    23.8141  -24.4364
            6   C8y C    25.0169  -23.7200
            7   C8y C    22.6303  -26.5526
            8   C8y C    21.3894  -24.4692
            9   C8y C    26.2007  -21.6036
            10  C8y C    27.4415  -23.6870
            11  C8y C    21.4085  -25.8692
            12  C8y C    27.4225  -22.2871
            13  O1a O    20.2057  -26.5856
            14  O1a O    28.6253  -21.5707
            15  X   Cl   22.5793  -27.9524
            16  X   Cl   20.1676  -23.7858
            17  X   Cl   26.1816  -20.2038
            18  X   Cl   28.6634  -24.3704
BOND        19
            1     1   5 2
            2     1   7 1
            3     2   5 1
            4     2   8 2
            5     3   6 2
            6     3   9 1
            7     4   6 1
            8     4  10 2
            9     5   6 1
            10    7  11 2
            11    7  15 1
            12    8  11 1
            13    8  16 1
            14    9  12 2
            15    9  17 1
            16   10  12 1
            17   10  18 1
            18   11  13 1
            19   12  14 1


entry: C14195
name: --- - 4-Chloro-4'-biphenylol - 4-Chloro-4'-hydroxybiphenyl
formula: C12H9ClO
kcf:
ATOM        14
            1   C8x C    26.4161  -24.6985
            2   C8x C    25.1627  -22.6226
            3   C8x C    22.7658  -24.0699
            4   C8x C    24.0192  -26.1458
            5   C8x C    27.6146  -23.9748
            6   C8x C    26.3612  -21.8990
            7   C8x C    21.5673  -24.7936
            8   C8x C    22.8208  -26.8694
            9   C8y C    25.1202  -24.0224
            10  C8y C    23.9918  -24.7461
            11  C8y C    27.5871  -22.5751
            12  C8y C    21.5949  -26.1934
            13  O1a O    28.7856  -21.8515
            14  X   Cl   20.3773  -26.9291
BOND        15
            1     1   5 2
            2     1   9 1
            3     2   6 1
            4     2   9 2
            5     3   7 2
            6     3  10 1
            7     4   8 1
            8     4  10 2
            9     5  11 1
            10    6  11 2
            11    7  12 1
            12    8  12 2
            13    9  10 1
            14   11  13 1
            15   12  14 1


entry: C14196
name: --- - 2,3,5,6-Tetrachloro-4,4'-biphenyldiol
formula: C12H6Cl4O2
kcf:
ATOM        18
            1   C8x C    26.2340  -24.4438
            2   C8x C    25.0419  -22.3321
            3   C8x C    27.4531  -23.7555
            4   C8x C    26.2610  -21.6438
            5   C8y C    25.0284  -23.7321
            6   C8y C    27.4667  -22.3556
            7   C8y C    23.8093  -24.4204
            8   C8y C    21.3710  -25.7969
            9   C8y C    22.6036  -23.7086
            10  C8y C    23.7957  -25.8203
            11  C8y C    21.3845  -24.3969
            12  C8y C    22.5766  -26.5085
            13  O1a O    28.6858  -21.6674
            14  O1a O    20.1519  -26.4851
            15  X   Cl   22.6172  -22.3087
            16  X   Cl   25.0013  -26.5319
            17  X   Cl   20.1789  -23.6852
            18  X   Cl   22.5631  -27.9084
BOND        19
            1     1   3 2
            2     1   5 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   6 2
            7     5   7 1
            8     6  13 1
            9     7   9 2
            10    7  10 1
            11    8  11 2
            12    8  12 1
            13    8  14 1
            14    9  11 1
            15    9  15 1
            16   10  12 2
            17   10  16 1
            18   11  17 1
            19   12  18 1


entry: C14197
name: --- - 2,2',3,3',6,6'-Hexachloro-4-biphenylol
formula: C12H4Cl6O
kcf:
ATOM        19
            1   C8y C    22.1869  -27.1943
            2   C8x C    20.8962  -26.5087
            3   C8y C    25.7655  -22.2513
            4   C8y C    23.3910  -26.4799
            5   C8x C    20.9495  -25.1089
            6   C8y C    26.9862  -22.9367
            7   C8y C    24.5615  -22.9657
            8   C8y C    23.3742  -25.0799
            9   C8y C    24.5782  -24.3655
            10  C8y C    22.1535  -24.3945
            11  C8x C    27.0030  -24.3367
            12  C8y C    25.7990  -25.0511
            13  O1a O    28.1902  -22.2223
            14  X   Cl   24.6116  -27.1654
            15  X   Cl   23.3409  -22.2802
            16  X   Cl   22.1369  -22.9946
            17  X   Cl   25.8156  -26.4510
            18  X   Cl   22.2193  -28.5597
            19  X   Cl   25.7489  -20.8600
BOND        20
            1     1   2 2
            2     1   4 1
            3     2   5 1
            4     3   6 2
            5     3   7 1
            6     4   8 2
            7     4  14 1
            8     5  10 2
            9     6  11 1
            10    6  13 1
            11    7   9 2
            12    7  15 1
            13    8   9 1
            14    8  10 1
            15    9  12 1
            16   10  16 1
            17   11  12 2
            18   12  17 1
            19    1  18 1
            20    3  19 1


entry: C14198
name: --- - 2,2'3,4',6,6'-Hexachloro-4-biphenylol
formula: C12H4Cl6O
kcf:
ATOM        19
            1   C8x C    21.5470  -24.7260
            2   C8x C    22.7662  -26.8221
            3   C8y C    26.3877  -21.9104
            4   C8y C    21.5515  -26.1260
            5   C8y C    27.6024  -22.6065
            6   C8y C    22.7572  -24.0221
            7   C8y C    23.9764  -26.1182
            8   C8y C    25.1775  -22.6143
            9   C8y C    24.0419  -24.7182
            10  C8y C    25.1820  -24.0143
            11  C8x C    27.6069  -24.0065
            12  C8y C    26.3968  -24.7104
            13  O1a O    28.8125  -21.9026
            14  X   Cl   20.3413  -26.8299
            15  X   Cl   22.7527  -22.6221
            16  X   Cl   25.1911  -26.8143
            17  X   Cl   23.9629  -21.9182
            18  X   Cl   26.4013  -26.1104
            19  X   Cl   26.3832  -20.5100
BOND        20
            1     1   4 2
            2     1   6 1
            3     2   4 1
            4     2   7 2
            5     3   5 2
            6     3   8 1
            7     4  14 1
            8     5  11 1
            9     5  13 1
            10    6   9 2
            11    6  15 1
            12    7   9 1
            13    7  16 1
            14    8  10 2
            15    8  17 1
            16    9  10 1
            17   10  12 1
            18   11  12 2
            19   12  18 1
            20    3  19 1


entry: C14199
name: --- - 2,2',5,5'-Tetrachlorobiphenyl - 2,2',5,5'-TCB
formula: C12H6Cl4
kcf:
ATOM        16
            1   C8x C    21.3589  -25.7727
            2   C8x C    27.4810  -22.3786
            3   C8y C    21.3832  -24.3728
            4   C8y C    27.5266  -23.7783
            5   C8y C    23.7834  -25.8148
            6   C8y C    25.0564  -22.3363
            7   C8x C    22.5590  -26.4936
            8   C8x C    26.2808  -21.6575
            9   C8x C    22.6076  -23.6940
            10  C8x C    26.2322  -24.4571
            11  C8y C    23.8077  -24.4150
            12  C8y C    25.0322  -23.7362
            13  X   Cl   25.0024  -26.5470
            14  X   Cl   20.1531  -23.6337
            15  X   Cl   23.8562  -21.6153
            16  X   Cl   28.7330  -24.4813
BOND        17
            1     1   3 2
            2     1   7 1
            3     2   4 2
            4     2   8 1
            5     3   9 1
            6     4  10 1
            7     5   7 2
            8     5  11 1
            9     6   8 2
            10    6  12 1
            11    9  11 2
            12   10  12 2
            13   11  12 1
            14    5  13 1
            15    3  14 1
            16    6  15 1
            17    4  16 1


entry: C14200
name: --- - 4-tert-Butylphenol - Butylphen
formula: C10H14O
kcf:
ATOM        11
            1   C8x C    23.0776  -24.2130
            2   C8x C    25.5024  -24.2130
            3   C8x C    23.0776  -25.6130
            4   C8x C    25.5024  -25.6130
            5   C8y C    24.2900  -23.5130
            6   C8y C    24.2900  -26.3130
            7   C1a C    24.2900  -20.7130
            8   C1a C    25.6900  -22.1130
            9   C1a C    22.8900  -22.1130
            10  C1d C    24.2900  -22.1130
            11  O1a O    24.2900  -27.7130
BOND        11
            1     1   3 2
            2     1   5 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   6 2
            7     5  10 1
            8     6  11 1
            9     7  10 1
            10    8  10 1
            11    9  10 1


entry: C14201
name: --- - 2,2',4,4',5,5'-Hexachlorobiphenyl
formula: C12H4Cl6
kcf:
ATOM        18
            1   C8y C    25.1302  -22.5892
            2   C8y C    24.0452  -26.1307
            3   C8y C    27.6042  -23.9006
            4   C8y C    21.5712  -24.8193
            5   C8y C    25.1108  -23.9882
            6   C8y C    24.0645  -24.7316
            7   C8x C    26.3166  -21.8458
            8   C8x C    22.8588  -26.8741
            9   C8x C    26.4178  -24.6440
            10  C8x C    22.7576  -24.0759
            11  C8y C    27.5535  -22.5015
            12  C8y C    21.5518  -26.2183
            13  X   Cl   25.2823  -26.8273
            14  X   Cl   20.3559  -24.1357
            15  X   Cl   20.3474  -26.9498
            16  X   Cl   23.9188  -21.9078
            17  X   Cl   28.7731  -21.7376
            18  X   Cl   28.8097  -24.5392
BOND        19
            1     1   5 2
            2     1   7 1
            3     2   6 2
            4     2   8 1
            5     3   9 2
            6     3  11 1
            7     4  10 2
            8     4  12 1
            9     5   6 1
            10    5   9 1
            11    6  10 1
            12    7  11 2
            13    8  12 2
            14    2  13 1
            15    4  14 1
            16   12  15 1
            17    1  16 1
            18   11  17 1
            19    3  18 1


entry: C14202
name: --- - 2,2',4,4',6,6'-Hexachlorobiphenyl
formula: C12H4Cl6
kcf:
ATOM        18
            1   C8x C    21.3845  -24.3975
            2   C8x C    22.5771  -26.5089
            3   C8x C    27.4530  -23.7549
            4   C8x C    26.2605  -21.6435
            5   C8y C    21.3713  -25.7975
            6   C8y C    27.4663  -22.3550
            7   C8y C    22.6035  -23.7090
            8   C8y C    23.7961  -25.8204
            9   C8y C    26.2341  -24.4434
            10  C8y C    25.0415  -22.3320
            11  C8y C    23.8093  -24.4205
            12  C8y C    25.0283  -23.7320
            13  X   Cl   20.1523  -26.4860
            14  X   Cl   28.6853  -21.6665
            15  X   Cl   22.6168  -22.3091
            16  X   Cl   25.0018  -26.5318
            17  X   Cl   26.2208  -25.8433
            18  X   Cl   23.8358  -21.6206
BOND        19
            1     1   5 2
            2     1   7 1
            3     2   5 1
            4     2   8 2
            5     3   6 2
            6     3   9 1
            7     4   6 1
            8     4  10 2
            9     5  13 1
            10    6  14 1
            11    7  11 2
            12    7  15 1
            13    8  11 1
            14    8  16 1
            15    9  12 2
            16    9  17 1
            17   10  12 1
            18   10  18 1
            19   11  12 1


entry: C14203
name: --- - 2,2',3,3',5,5'-Hexachloro-6-biphenylol
formula: C12H4Cl6O
kcf:
ATOM        19
            1   C8y C    18.0246  -18.7976
            2   C8y C    19.2172  -20.9090
            3   C8y C    24.0931  -18.1550
            4   C8y C    22.9006  -16.0436
            5   C8x C    18.0114  -20.1976
            6   C8x C    24.1064  -16.7551
            7   C8y C    19.2436  -18.1091
            8   C8y C    20.4362  -20.2205
            9   C8x C    22.8742  -18.8435
            10  C8y C    21.6816  -16.7321
            11  C8y C    20.4494  -18.8206
            12  C8y C    21.6684  -18.1321
            13  X   Cl   21.6419  -20.9319
            14  X   Cl   20.4759  -15.5307
            15  X   Cl   22.9141  -14.6302
            16  X   Cl   25.2783  -18.8540
            17  X   Cl   19.2733  -22.3292
            18  X   Cl   16.8082  -18.0794
            19  O1a O    19.2568  -16.7300
BOND        20
            1     1   5 2
            2     1   7 1
            3     2   5 1
            4     2   8 2
            5     3   6 2
            6     3   9 1
            7     4   6 1
            8     4  10 2
            9     7  11 2
            10    8  11 1
            11    8  13 1
            12    9  12 2
            13   10  12 1
            14   10  14 1
            15   11  12 1
            16    4  15 1
            17    3  16 1
            18    2  17 1
            19    1  18 1
            20    7  19 1


entry: C14204
name: --- - Hydroxyflutamide
formula: C11H11F3N2O4
kcf:
ATOM        20
            1   C8x C    21.7000  -19.6700
            2   C8x C    22.8900  -18.9700
            3   C8x C    20.5100  -17.5700
            4   C8y C    20.5100  -18.9700
            5   C8y C    22.8900  -17.5700
            6   C8y C    21.7000  -16.8700
            7   C1d C    21.7000  -15.4700
            8   N1b N    19.2500  -19.6700
            9   N2b N    24.1500  -16.8700 #+
            10  O0  O    25.3400  -17.5700 #-
            11  O3a O    24.1500  -15.4700
            12  X   F    21.7000  -14.0700
            13  X   F    20.3000  -15.4700
            14  X   F    23.1000  -15.4700
            15  C5a C    18.0493  -18.9501
            16  C1d C    16.8254  -19.6300
            17  C1a C    15.5926  -18.8913
            18  O1a O    15.3324  -20.6500
            19  C1a C    16.8042  -21.3807
            20  O5a O    18.0722  -17.5701
BOND        20
            1     1   2 2
            2     1   4 1
            3     2   5 1
            4     3   4 2
            5     3   6 1
            6     4   8 1
            7     5   6 2
            8     5   9 1
            9     6   7 1
            10    7  12 1
            11    7  13 1
            12    7  14 1
            13    9  10 1
            14    9  11 2
            15    8  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1
            19   16  19 1
            20   15  20 2


entry: C14205
name: --- - 4-tert-Octylphenol - 4-t-Octylphenol - 4-(1,1,3,3-Tetramethylbutyl)phenol
formula: C14H22O
kcf:
ATOM        15
            1   C8x C    15.0500  -18.9700
            2   C8y C    15.0500  -20.3700
            3   C8x C    16.2624  -21.0700
            4   C8x C    17.4749  -20.3700
            5   C8y C    17.4749  -18.9700
            6   C8x C    16.2624  -18.2700
            7   C1d C    18.7124  -18.2700
            8   C1b C    19.9249  -18.9700
            9   C1d C    21.1373  -18.2700
            10  C1a C    22.7697  -18.7600
            11  C1a C    17.9200  -17.0800
            12  C1a C    19.3900  -17.0800
            13  C1a C    21.7700  -17.0100
            14  C1a C    21.7000  -20.0900
            15  O1a O    13.8376  -21.0700
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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 1
            12    7  12 1
            13    9  13 1
            14    9  14 1
            15    2  15 1


entry: C14206
name: --- - M1 - 2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid
formula: C12H11Cl2NO4
kcf:
ATOM        19
            1   C8x C    19.2626  -17.3359
            2   C8x C    20.4544  -15.2241
            3   C8x C    18.0296  -15.2479
            4   C8y C    20.4681  -16.6241
            5   C8y C    18.0433  -16.6478
            6   C8y C    19.2352  -14.5360
            7   N1b N    21.6873  -17.3122
            8   X   Cl   16.8378  -17.3596
            9   X   Cl   19.2215  -13.1361
            10  C7a C    22.9120  -16.5893
            11  O7a O    24.1146  -17.2684
            12  O7a O    22.8986  -15.1900
            13  C1d C    24.0800  -18.6900
            14  C6a C    23.0609  -19.7103
            15  C2b C    25.2750  -19.4193
            16  C1a C    24.7800  -20.8600
            17  C2a C    26.5124  -18.7447
            18  O6a O    21.7172  -19.1854
            19  O6a O    23.0266  -21.3500
BOND        19
            1     1   4 2
            2     1   5 1
            3     2   4 1
            4     2   6 2
            5     3   5 2
            6     3   6 1
            7     4   7 1
            8     5   8 1
            9     6   9 1
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 1
            15   13  15 1
            16   13  16 1
            17   15  17 2
            18   14  18 2
            19   14  19 1


entry: C14207
formula: C11H11Cl2NO2
name:
--- 
- M2
- N-(3,5-Dichlorophenyl)-2-hydroxy-2-methyl-3-butenamide
- 3',5'-Dichloro-2-hydroxy-2-methylbut-3-enanilide

kcf:
ATOM        16
            1   C8x C    20.0854  -18.1745
            2   C8x C    21.2242  -16.1567
            3   C8x C    18.9073  -16.1794
            4   C8y C    21.2373  -17.4944
            5   C8y C    18.9204  -17.5170
            6   C8y C    20.0593  -15.4992
            7   N1b N    22.4022  -18.1518
            8   X   Cl   17.5585  -18.3371
            9   X   Cl   20.1162  -14.1616
            10  C5a C    23.5725  -17.4611
            11  C1d C    24.7215  -18.1100
            12  O5a O    23.5596  -16.1241
            13  C2b C    25.9100  -17.4088
            14  C1a C    23.3100  -19.5300
            15  O1a O    25.9700  -19.3900
            16  C2a C    27.1303  -18.0981
BOND        16
            1     1   4 2
            2     1   5 1
            3     2   4 1
            4     2   6 2
            5     3   5 2
            6     3   6 1
            7     4   7 1
            8     5   8 1
            9     6   9 1
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   11  14 1
            15   11  15 1
            16   13  16 2


entry: C14208
name: --- - Promegestone
formula: C22H30O2
kcf:
ATOM        24
            1   C1y C    24.2310  -18.8312
            2   C1z C    24.2310  -17.5327
            3   C1y C    23.1065  -19.4805
            4   C1x C    23.1065  -16.8833
            5   C1a C    24.2310  -15.8357
            6   C2y C    21.9818  -18.8312
            7   C1x C    23.1273  -20.8330
            8   C1x C    21.9818  -17.5327
            9   C2y C    20.8001  -19.4894
            10  C1x C    21.9611  -21.5183
            11  C2y C    20.7897  -20.8421
            12  C1x C    19.5966  -18.7569
            13  C2x C    19.5750  -21.5559
            14  C1x C    18.3656  -19.4425
            15  C5x C    18.3547  -20.8514
            16  O5x O    17.2277  -21.4964
            17  C1x C    26.5311  -18.8312
            18  C1x C    26.5311  -17.5327
            19  C1z C    25.3811  -16.8687
            20  C5a C    25.3865  -15.5313
            21  C1b C    26.5392  -14.8720
            22  O5a O    24.8368  -14.5307
            23  C1a C    27.6664  -15.5291
            24  C1a C    26.7144  -16.8591
BOND        27
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 2
            9     6   8 1
            10    7  10 1
            11    9  11 1
            12    9  12 1
            13   10  11 1
            14   11  13 2
            15   12  14 1
            16   13  15 1
            17   14  15 1
            18   15  16 2
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22    2  19 1
            23   19  20 1 #Up
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   19  24 1 #Down


entry: C14209
name: --- - 4-Hydroxyestradiol-17beta - 4-OH-Estradiol
formula: C18H24O3
kcf:
ATOM        21
            1   C1y C    25.0339  -23.1690
            2   C1y C    23.8866  -23.8279
            3   C1z C    25.0395  -21.8513
            4   C1x C    27.3793  -23.1973
            5   C1y C    22.7450  -23.1518
            6   C1x C    23.8866  -25.1511
            7   C1x C    23.9094  -21.1810
            8   C1y C    26.1925  -21.2037
            9   C1a C    25.0339  -20.3919
            10  C1x C    27.3983  -21.8796
            11  C8y C    21.5920  -23.8165
            12  C1x C    22.7563  -21.8341
            13  C1x C    22.7336  -25.8043
            14  O1a O    26.1869  -19.6029
            15  C8y C    21.5864  -25.1397
            16  C8x C    20.4448  -23.1518
            17  C8y C    20.4448  -25.7985
            18  C8x C    19.2352  -23.8165
            19  C8y C    19.2276  -25.1397
            20  O1a O    18.1444  -25.7985
            21  O1a O    20.4637  -27.1719
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   17  21 1


entry: C14210
name: --- - 4-Androstenediol - Androst-4-ene-3beta,17beta-diol
formula: C19H30O2
kcf:
ATOM        21
            1   C1y C    25.0051  -23.8481
            2   C1y C    23.8591  -24.5063
            3   C1z C    25.0106  -22.5320
            4   C1x C    27.3477  -23.8764
            5   C1y C    22.7188  -23.8310
            6   C1x C    23.8591  -25.8279
            7   C1x C    23.8819  -21.8625
            8   C1y C    26.1623  -21.8851
            9   C1a C    25.0051  -21.0743
            10  C1x C    27.3667  -22.5602
            11  C1z C    21.5672  -24.4949
            12  C1x C    22.7301  -22.5148
            13  C1x C    22.7074  -26.4804
            14  O1a O    26.1567  -20.2862
            15  C2y C    21.5616  -25.8165
            16  C1x C    20.4213  -23.8310
            17  C2x C    20.4213  -26.4746
            18  C1x C    19.2131  -24.4949
            19  C1y C    19.2055  -25.8165
            20  O1a O    18.1236  -26.4746
            21  C1a C    21.5352  -23.0800
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 1 #Up
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   11  21 1 #Up


entry: C14211
name: --- - Butylbenzyl phthalate - Butyl phenylmethyl 1,2-benzenedicarboxylate
formula: C19H20O4
kcf:
ATOM        23
            1   C8x C    17.8709  -18.9739
            2   C8x C    17.8370  -17.5329
            3   C8x C    19.0768  -19.6460
            4   C8x C    19.0445  -16.8244
            5   C8y C    20.2843  -18.9376
            6   C8y C    20.2859  -17.5569
            7   C7a C    21.5124  -16.8700
            8   O7a O    22.7249  -17.5700
            9   C1b C    23.9373  -16.8700
            10  C7a C    21.5124  -19.6700
            11  O7a O    22.7249  -18.9700
            12  C1b C    23.9373  -19.6700
            13  C1b C    25.1497  -18.9700
            14  C1b C    26.3622  -19.6700
            15  C1a C    27.5746  -18.9700
            16  O7a O    21.5216  -15.4704
            17  O7a O    21.5025  -21.0699
            18  C8y C    23.9373  -15.4700
            19  C8x C    25.1518  -14.7688
            20  C8x C    25.1518  -13.3688
            21  C8x C    23.9393  -12.6688
            22  C8x C    22.7249  -13.3700
            23  C8x C    22.7249  -14.7700
BOND        24
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    7  16 2
            17   10  17 2
            18    9  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1


entry: C14212
name: --- - Nafoxidine
formula: C29H31NO2
kcf:
ATOM        32
            1   C8x C    30.3018  -11.5055
            2   C8x C    29.0479  -12.1973
            3   C8x C    31.4932  -12.1856
            4   C8x C    29.0550  -13.5690
            5   C8x C    31.5001  -13.5573
            6   C8x C    27.9394  -14.2609
            7   C8x C    26.7615  -16.3243
            8   C8x C    27.8298  -18.3858
            9   C8x C    26.7481  -13.5807
            10  C8x C    25.5703  -15.6442
            11  C8x C    27.8254  -19.8146
            12  C8x C    30.2949  -19.7929
            13  C8y C    27.9462  -15.6326
            14  C8y C    30.3153  -14.2490
            15  C8y C    29.1442  -17.6843
            16  C8y C    30.3356  -18.3644
            17  C8y C    25.5634  -14.2725
            18  C8y C    29.1364  -20.5230
            19  C2y C    29.1376  -16.3125
            20  C2y C    30.3221  -15.6208
            21  C1x C    31.6596  -17.6726
            22  C1x C    31.6524  -16.3009
            23  C1x C    18.5736  -14.7681
            24  C1x C    19.3344  -16.0920
            25  C1x C    19.5554  -13.7441
            26  C1x C    20.8126  -15.6609
            27  C1a C    27.9665  -22.5911
            28  C1b C    21.9961  -13.6041
            29  C1b C    23.1874  -14.2842
            30  N1y N    20.8113  -14.2960
            31  O2a O    29.1484  -21.8946
            32  O2a O    24.3720  -13.5925
BOND        36
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4  14 2
            6     5  14 1
            7     6   9 2
            8     6  13 1
            9     7  10 1
            10    7  13 2
            11    8  11 2
            12    8  15 1
            13    9  17 1
            14   10  17 2
            15   11  18 1
            16   12  16 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   15  16 2
            21   15  19 1
            22   16  21 1
            23   17  32 1
            24   18  31 1
            25   19  20 2
            26   20  22 1
            27   21  22 1
            28   23  24 1
            29   23  25 1
            30   24  26 1
            31   25  30 1
            32   26  30 1
            33   27  31 1
            34   28  29 1
            35   28  30 1
            36   29  32 1


entry: C14213
name: --- - Aurin
formula: C19H14O3
kcf:
ATOM        22
            1   C8x C    24.0076  -17.3430
            2   C8x C    21.5828  -17.3603
            3   C8x C    20.3853  -19.4690
            4   C8x C    21.6129  -21.5602
            5   C8x C    23.9975  -15.9430
            6   C8x C    21.5728  -15.9604
            7   C8x C    19.1780  -20.1776
            8   C8x C    20.4054  -22.2689
            9   C2x C    24.0376  -21.5429
            10  C2x C    25.2350  -19.4342
            11  C2x C    25.2550  -22.2342
            12  C2x C    26.4525  -20.1255
            13  C8y C    22.8002  -18.0516
            14  C8y C    21.6029  -20.1603
            15  C8y C    22.7802  -15.2517
            16  C8y C    19.1880  -21.5776
            17  C2y C    24.0276  -20.1429
            18  C5x C    26.4625  -21.5255
            19  C2c C    22.8102  -19.4516
            20  O1a O    22.7701  -13.8517
            21  O1a O    17.9807  -22.2863
            22  O5x O    27.6799  -22.2168
BOND        24
            1     1   5 2
            2     1  13 1
            3     2   6 1
            4     2  13 2
            5     3   7 2
            6     3  14 1
            7     4   8 1
            8     4  14 2
            9     5  15 1
            10    6  15 2
            11    7  16 1
            12    8  16 2
            13    9  11 2
            14    9  17 1
            15   10  12 2
            16   10  17 1
            17   11  18 1
            18   12  18 1
            19   13  19 1
            20   14  19 1
            21   15  20 1
            22   16  21 1
            23   17  19 2
            24   18  22 2


entry: C14214
name: --- - Dibutyl phthalate - Di-n-butyl phthalate - Dibutyl 1,2-benzenedicarboxylate
formula: C16H22O4
kcf:
ATOM        20
            1   C8x C    18.7918  -17.2781
            2   C8x C    18.7929  -18.6683
            3   C8x C    19.9950  -16.5821
            4   C8x C    19.9973  -19.3625
            5   C8y C    21.1995  -17.2761
            6   C8y C    21.2007  -18.6663
            7   C7a C    22.4029  -16.5802
            8   C7a C    22.4052  -19.3604
            9   O7a O    23.6073  -17.2743
            10  O7a O    23.6084  -18.6644
            11  C1b C    24.8001  -16.5840
            12  C1b C    26.0152  -17.2843
            13  C1b C    24.7816  -19.3402
            14  C1b C    25.9719  -18.6514
            15  O7a O    22.4018  -15.1654
            16  O7a O    22.4061  -20.9345
            17  C1b C    27.2430  -16.5739
            18  C1b C    27.1700  -19.3411
            19  C1a C    28.3831  -18.6388
            20  C1a C    28.4531  -17.2711
BOND        20
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15    7  15 2
            16    8  16 2
            17   12  17 1
            18   14  18 1
            19   18  19 1
            20   17  20 1


entry: C14215
name: --- - 2,4-Dihydroxybenzophenone
formula: C13H10O3
kcf:
ATOM        16
            1   C8x C    27.0559  -18.7723
            2   C8x C    27.0622  -17.3722
            3   C8x C    25.8403  -19.4668
            4   C8x C    25.8530  -16.6668
            5   C8x C    24.6310  -18.7612
            6   C8x C    20.9906  -19.4447
            7   C8y C    22.2062  -18.7502
            8   C8x C    19.7878  -17.3393
            9   C8y C    24.6374  -17.3613
            10  C8y C    19.7814  -18.7392
            11  C8y C    22.2126  -17.3503
            12  C8x C    21.0034  -16.6448
            13  C5a C    23.4282  -16.6558
            14  O1a O    18.5658  -19.4337
            15  O5a O    23.4346  -15.2558
            16  O1a O    23.4075  -19.4512
BOND        17
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   9 2
            6     5   9 1
            7     6   7 2
            8     6  10 1
            9     7  11 1
            10    8  10 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  12 2
            15   11  13 1
            16   13  15 2
            17    7  16 1


entry: C14216
name: --- - 4,4'-Sulfonyldiphenol - Bisphenol S - 1,1'-Sulfonylbis(4-hydroxybenzene)
formula: C12H10O4S
kcf:
ATOM        17
            1   S4a S    22.4000  -17.1336
            2   C8y C    23.6122  -17.8446
            3   C8y C    21.1936  -17.8387
            4   O3c O    21.3976  -16.1428
            5   O3c O    23.3908  -16.1428
            6   C8x C    24.8245  -17.1395
            7   C8x C    23.6122  -19.2434
            8   C8x C    19.9814  -17.1336
            9   C8x C    21.1936  -19.2375
            10  C8x C    26.0250  -17.8387
            11  C8x C    24.8245  -19.9368
            12  C8x C    18.7633  -17.8387
            13  C8x C    19.9814  -19.9368
            14  C8y C    26.0367  -19.2434
            15  C8y C    18.7633  -19.2375
            16  O1a O    27.2374  -19.9485
            17  O1a O    17.5569  -19.9368
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     6  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 2
            13   10  14 2
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 1


entry: C14217
name: --- - 1,6-Dimethylnaphthalene
formula: C12H12
kcf:
ATOM        12
            1   C8y C    19.1128  -17.5747
            2   C8x C    19.1137  -16.1394
            3   C8x C    20.3609  -18.2835
            4   C8x C    23.9807  -16.1711
            5   C8y C    22.7877  -15.4814
            6   C8x C    22.7860  -18.2373
            7   C8x C    23.9799  -17.5491
            8   C8x C    20.3627  -15.4321
            9   C8y C    21.5931  -17.5476
            10  C8y C    21.5940  -16.1697
            11  C1a C    22.7882  -14.0704
            12  C1a C    17.9026  -18.2786
BOND        13
            1     1   2 2
            2     1   3 1
            3     2   8 1
            4     3   9 2
            5     4   5 2
            6     4   7 1
            7     5  10 1
            8     6   7 2
            9     6   9 1
            10    8  10 2
            11    9  10 1
            12    5  11 1
            13    1  12 1


entry: C14218
name: --- - Octane-1,8-diol - 1,8-Octanediol
formula: C8H18O2
kcf:
ATOM        10
            1   C1b C    18.1342  -17.7100
            2   C1b C    19.3466  -18.4100
            3   C1b C    20.5590  -17.7100
            4   C1b C    21.7713  -18.4100
            5   C1b C    22.9839  -17.7100
            6   C1b C    24.1963  -18.4100
            7   C1b C    25.4087  -17.7100
            8   C1b C    26.6210  -18.4100
            9   O1a O    16.9216  -18.4100
            10  O1a O    27.8336  -17.7100
BOND        9
            1     1   9 1
            2     1   2 1
            3     2   3 1
            4     3   4 1
            5     4   5 1
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     8  10 1


entry: C14219
name: --- - 2-Chlorophenol - 2-Chloro-1-hydroxybenzene
formula: C6H5ClO
kcf:
ATOM        8
            1   C8x C    20.5800  -19.4600
            2   C8x C    21.7700  -20.1600
            3   C8x C    20.5800  -18.0600
            4   C8x C    23.0300  -19.4600
            5   C8y C    21.7700  -17.3600
            6   C8y C    23.0300  -18.0600
            7   O1a O    21.7700  -15.9600
            8   X   Cl   24.2200  -17.3600
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     6   8 1


entry: C14220
name: --- - 4,4'-Dihydroxybenzophenone
formula: C13H10O3
kcf:
ATOM        16
            1   C8y C    26.6465  -19.4797
            2   C8x C    26.6528  -18.0790
            3   C8x C    25.4304  -20.1744
            4   C8x C    25.4431  -17.3733
            5   C8x C    24.2207  -19.4686
            6   C8x C    20.5788  -20.1523
            7   C8x C    21.7949  -19.4576
            8   C8x C    19.3756  -18.0461
            9   C8y C    24.2271  -18.0681
            10  C8y C    19.3692  -19.4465
            11  C8y C    21.8013  -18.0571
            12  C8x C    20.5916  -17.3513
            13  C5a C    23.0174  -17.3623
            14  O1a O    18.1531  -20.1413
            15  O5a O    23.0238  -15.9618
            16  O1a O    27.8644  -20.1904
BOND        17
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   9 2
            6     5   9 1
            7     6   7 2
            8     6  10 1
            9     7  11 1
            10    8  10 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  12 2
            15   11  13 1
            16   13  15 2
            17    1  16 1


entry: C14221
name: --- - 6-Hydroxyflavanone
formula: C15H12O3
kcf:
ATOM        18
            1   C8x C    27.2413  -15.6157
            2   C8x C    27.2413  -16.9463
            3   C8x C    25.9808  -14.9155
            4   C8x C    26.0508  -17.7166
            5   C8x C    24.7903  -15.6157
            6   C8x C    18.7677  -17.8567
            7   C8x C    20.0282  -17.0864
            8   C8x C    20.0983  -19.9575
            9   C1x C    23.6698  -19.1172
            10  C8y C    24.7903  -17.0864
            11  C8y C    18.7677  -19.2573
            12  C8y C    21.2888  -17.7866
            13  C8y C    21.2888  -19.1872
            14  C5x C    22.4794  -19.8875
            15  C1y C    23.6698  -17.7866
            16  O1a O    17.6473  -20.0276
            17  O5x O    22.5494  -21.2181
            18  O2x O    22.4093  -17.0864
BOND        20
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4  10 2
            6     5  10 1
            7     6   7 2
            8     6  11 1
            9     7  12 1
            10    8  11 2
            11    8  13 1
            12    9  14 1
            13    9  15 1
            14   10  15 1
            15   11  16 1
            16   12  13 2
            17   12  18 1
            18   13  14 1
            19   14  17 2
            20   15  18 1


entry: C14222
name: --- - Chrysene - 1,2-Benzophenanthrene - Benz[a]phenanthrene
formula: C18H12
kcf:
ATOM        18
            1   C8x C    26.6762  -16.3066
            2   C8x C    18.2322  -19.7748
            3   C8x C    26.6762  -17.7088
            4   C8x C    18.1735  -18.3144
            5   C8x C    25.4567  -15.6150
            6   C8x C    19.4269  -20.5050
            7   C8x C    25.4567  -18.4004
            8   C8x C    19.4493  -17.6037
            9   C8x C    23.0876  -15.6616
            10  C8x C    21.9003  -20.4661
            11  C8x C    21.9219  -16.3346
            12  C8x C    23.1093  -19.7558
            13  C8y C    24.2533  -16.3346
            14  C8y C    20.6862  -19.7651
            15  C8y C    24.2533  -17.6807
            16  C8y C    20.6970  -18.3630
            17  C8y C    23.0876  -18.3537
            18  C8y C    21.9219  -17.6807
BOND        21
            1     1   3 2
            2     1   5 1
            3     2   4 2
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5  13 2
            8     6  14 2
            9     7  15 2
            10    8  16 2
            11    9  11 2
            12    9  13 1
            13   10  12 2
            14   10  14 1
            15   11  18 1
            16   12  17 1
            17   13  15 1
            18   14  16 1
            19   15  17 1
            20   16  18 1
            21   17  18 2


entry: C14223
name: --- - Phenolphthalin
formula: C20H16O4
kcf:
ATOM        24
            1   C8x C    28.6325  -17.2935
            2   C8y C    28.6325  -18.6938
            3   C8x C    29.8452  -19.3939
            4   C8x C    31.0579  -18.6938
            5   C8y C    31.0579  -17.2935
            6   C8x C    29.8452  -16.5934
            7   C8x C    33.4832  -18.6938
            8   C8y C    33.4832  -17.2935
            9   C1c C    32.2705  -16.5934
            10  C8x C    34.6959  -19.3939
            11  C8y C    35.9085  -18.6938
            12  C8x C    35.9085  -17.2935
            13  C8x C    34.6959  -16.5934
            14  C8y C    32.2705  -15.1931
            15  C8y C    33.4853  -14.4918
            16  C8x C    33.4853  -13.0915
            17  C8x C    32.2725  -12.3914
            18  C8x C    31.0579  -13.0927
            19  C8x C    31.0579  -14.4930
            20  O1a O    27.4199  -19.3939
            21  O1a O    37.1253  -19.3962
            22  C6a C    34.8855  -14.4918
            23  O6a O    35.5805  -15.6959
            24  O6a O    35.5796  -13.2896
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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    2  20 1
            23   11  21 1
            24   15  22 1
            25   22  23 2
            26   22  24 1


entry: C14224
name: --- - 4-Hydroxybiphenyl - 4-Phenylphenol
formula: C12H10O
kcf:
ATOM        13
            1   C8x C    19.1007  -20.2989
            2   C8x C    20.3117  -21.0014
            3   C8x C    19.1036  -18.8989
            4   C8x C    21.5255  -20.3040
            5   C8x C    20.3175  -18.2014
            6   C8x C    23.9533  -18.9091
            7   C8x C    22.7452  -16.8065
            8   C8x C    25.1672  -18.2116
            9   C8x C    23.9591  -16.1091
            10  C8y C    21.5285  -18.9040
            11  C8y C    22.7424  -18.2066
            12  C8y C    25.1701  -16.8117
            13  O1a O    26.3840  -16.1142
BOND        14
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4  10 2
            6     5  10 1
            7     6   8 2
            8     6  11 1
            9     7   9 1
            10    7  11 2
            11    8  12 1
            12    9  12 2
            13   10  11 1
            14   12  13 1


entry: C14225
name: --- - Bisphenol B - 4,4'-Dihydroxy-2,2-diphenylbutane - 2,2-Bis(4-hydroxyphenyl)butane
formula: C16H18O2
kcf:
ATOM        18
            1   C8x C    18.7856  -17.7202
            2   C8y C    18.7777  -19.1202
            3   C8x C    19.9890  -19.8272
            4   C8x C    21.2013  -19.1341
            5   C8y C    21.2092  -17.7341
            6   C8x C    20.0051  -17.0272
            7   O1a O    17.5616  -19.8139
            8   C1d C    22.4261  -17.0421
            9   C8y C    23.6340  -17.7499
            10  C1a C    21.2050  -16.3368
            11  C1b C    23.6303  -16.3299
            12  C8x C    23.6910  -19.1433
            13  C8x C    24.8287  -19.8511
            14  C8y C    26.0458  -19.1591
            15  C8x C    26.0548  -17.7591
            16  C8x C    24.8469  -17.0513
            17  O1a O    27.2535  -19.8669
            18  C1a C    23.6600  -14.9100
BOND        19
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     8  10 1
            5     4   5 1
            6     8  11 1
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   9 1
            17    5   8 1
            18   14  17 1
            19   11  18 1


entry: C14226
name: --- - p-tert-Amylphenol - 4-t-Amylphenol - 4-tert-Pentylphenol
formula: C11H16O
kcf:
ATOM        12
            1   C8x C    22.4000  -19.3200
            2   C8x C    21.2100  -17.2200
            3   C8x C    21.1400  -19.9500
            4   C8x C    19.9500  -17.9200
            5   C8y C    22.4000  -17.9200
            6   C8y C    19.9500  -19.2500
            7   C1d C    23.5900  -17.2200
            8   O1a O    18.7600  -19.9500
            9   C1b C    24.7800  -17.9200
            10  C1a C    24.6400  -16.1700
            11  C1a C    26.0400  -17.2900
            12  C1a C    22.5400  -16.1700
BOND        12
            1     1   3 2
            2     1   5 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   6 2
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    7  10 1
            11    9  11 1
            12    7  12 1


entry: C14227
name: --- - Di-n-octyl phthalate - Bis(n-octyl) phthalate - Dioctyl 1,2-benzenedicarboxylate
formula: C24H38O4
kcf:
ATOM        28
            1   C8x C    18.7918  -17.2781
            2   C8x C    18.7929  -18.6683
            3   C8x C    19.9950  -16.5821
            4   C8x C    19.9973  -19.3625
            5   C8y C    21.1995  -17.2761
            6   C8y C    21.2007  -18.6663
            7   C7a C    22.4029  -16.5802
            8   C7a C    22.4052  -19.3604
            9   O7a O    23.6073  -17.2743
            10  O7a O    23.6084  -18.6644
            11  C1b C    24.8001  -16.5840
            12  C1b C    26.0152  -17.2843
            13  C1b C    24.7816  -19.3402
            14  C1b C    25.9719  -18.6514
            15  O7a O    22.4018  -15.1654
            16  O7a O    22.4061  -20.9345
            17  C1b C    27.2430  -16.5739
            18  C1b C    27.1700  -19.3411
            19  C1b C    28.4531  -17.2711
            20  C1b C    28.3831  -18.6388
            21  C1b C    29.6319  -16.5891
            22  C1b C    29.5634  -19.3183
            23  C1b C    30.8288  -17.2789
            24  C1b C    30.7566  -18.6273
            25  C1b C    31.9467  -19.3125
            26  C1b C    32.0142  -16.5931
            27  C1a C    33.2076  -17.2809
            28  C1a C    33.1350  -18.6244
BOND        28
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15    7  15 2
            16    8  16 2
            17   12  17 1
            18   14  18 1
            19   17  19 1
            20   18  20 1
            21   19  21 1
            22   20  22 1
            23   21  23 1
            24   22  24 1
            25   24  25 1
            26   23  26 1
            27   26  27 1
            28   25  28 1


entry: C14228
name: --- - Methyl parathion - Methylparathion
formula: C8H10NO5PS
kcf:
ATOM        16
            1   P1a P    23.0306  -19.8182
            2   O2b O    24.2417  -19.1194
            3   O2b O    21.8136  -19.1194
            4   O2b O    23.0306  -21.2157
            5   S0  S    22.0464  -20.8081
            6   C8y C    24.2417  -17.7161
            7   C1a C    20.6082  -19.8182
            8   C1a C    24.2477  -21.9203
            9   C8x C    23.0249  -17.0114
            10  C8x C    25.4530  -17.0114
            11  C8x C    23.0249  -15.6140
            12  C8x C    25.4530  -15.6140
            13  C8y C    24.2417  -14.9152
            14  N2b N    24.2417  -13.5176 #+
            15  O3a O    23.0306  -12.8130
            16  O0  O    25.4588  -12.8130 #-
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   12  13 2


entry: C14229
name: --- - Propanil - DCPA - N-(3,4-Dichlorophenyl)propanamide
formula: C9H9Cl2NO
kcf:
ATOM        13
            1   C8x C    22.3730  -18.9394
            2   C8x C    21.1570  -19.6676
            3   C8x C    23.6080  -21.0285
            4   C8y C    23.5985  -19.6198
            5   C8y C    21.1665  -21.0763
            6   C8y C    22.3920  -21.7568
            7   N1b N    24.7836  -18.9544
            8   X   Cl   22.4015  -23.1655
            9   C5a C    25.9917  -19.6713
            10  C1b C    27.1963  -18.9946
            11  O5a O    25.9751  -21.0700
            12  C1a C    28.4138  -19.7174
            13  X   Cl   19.9458  -21.8007
BOND        13
            1     1   2 2
            2     1   4 1
            3     2   5 1
            4     3   4 2
            5     3   6 1
            6     4   7 1
            7     5   6 2
            8     6   8 1
            9     7   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13    5  13 1


entry: C14230
name: --- - 4-Hydroxybenzophenone - (4-Hydroxyphenyl)phenylmethanone
formula: C13H10O2
kcf:
ATOM        15
            1   C8x C    18.2465  -19.9697
            2   C8x C    18.2528  -18.5690
            3   C8x C    17.0304  -20.6644
            4   C8x C    17.0431  -17.8633
            5   C8x C    15.8207  -19.9586
            6   C8x C    12.1788  -20.6423
            7   C8x C    13.3949  -19.9476
            8   C8x C    10.9756  -18.5361
            9   C8y C    15.8271  -18.5581
            10  C8y C    10.9692  -19.9365
            11  C8y C    13.4013  -18.5471
            12  C8x C    12.1916  -17.8413
            13  C5a C    14.6174  -17.8523
            14  O1a O     9.7531  -20.6313
            15  O5a O    14.6238  -16.4518
BOND        16
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   9 2
            6     5   9 1
            7     6   7 2
            8     6  10 1
            9     7  11 1
            10    8  10 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  12 2
            15   11  13 1
            16   13  15 2


entry: C14231
name: --- - 4-Hydroxychalcone
formula: C15H12O2
kcf:
ATOM        17
            1   C8y C    24.8272  -18.1609
            2   C5a C    23.5932  -18.8443
            3   C8x C    26.0350  -18.8499
            4   C8x C    24.8305  -16.7589
            5   C2b C    22.3854  -18.1554
            6   O5a O    23.6016  -20.2464
            7   C8x C    27.2630  -18.1665
            8   C8x C    26.0358  -16.0517
            9   C2b C    21.1924  -18.8394
            10  C8x C    27.2548  -16.7583
            11  C8y C    19.9728  -18.1560
            12  C8x C    19.9761  -16.7542
            13  C8x C    18.7679  -18.8458
            14  C8x C    18.7627  -16.0592
            15  C8x C    17.4725  -18.1624
            16  C8y C    17.5343  -16.7543
            17  O1a O    16.3048  -16.0009
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     7  10 2
            10    9  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 2
            16    8  10 1
            17   15  16 1
            18   16  17 1


entry: C14232
name: --- - 4'-Hydroxychalcone
formula: C15H12O2
kcf:
ATOM        17
            1   C8y C    25.4243  -18.0856
            2   C5a C    24.1954  -18.7662
            3   C8x C    26.6271  -18.7718
            4   C8x C    25.4276  -16.6894
            5   C2b C    22.9926  -18.0801
            6   O5a O    24.2038  -20.1625
            7   C8x C    27.8500  -18.0912
            8   C8x C    26.6279  -15.9852
            9   C2b C    21.8045  -18.7613
            10  C8y C    27.8418  -16.6888
            11  C8y C    20.5900  -18.0807
            12  C8x C    20.5933  -16.6847
            13  C8x C    19.3901  -18.7677
            14  C8x C    19.3849  -15.9926
            15  C8x C    18.1001  -18.0871
            16  C8x C    18.1616  -16.6848
            17  O1a O    29.0790  -15.9715
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     7  10 2
            10    9  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 2
            16    8  10 1
            17   15  16 1
            18   10  17 1


entry: C14233
name: --- - 4,4'-Dihydroxystilbene
formula: C14H12O2
kcf:
ATOM        16
            1   C8y C    28.2064  -21.0075
            2   C8x C    28.2064  -22.4108
            3   C8x C    29.4216  -23.1124
            4   C8y C    30.6370  -22.4108
            5   C8x C    30.6370  -21.0075
            6   C8x C    29.4216  -20.3059
            7   C2b C    26.9912  -20.3059
            8   C2b C    25.7929  -20.9979
            9   C8y C    24.6027  -20.3108
            10  C8x C    24.6026  -18.9028
            11  C8x C    23.3873  -18.2013
            12  C8y C    22.1720  -18.9030
            13  C8x C    22.1722  -20.3110
            14  C8x C    23.3876  -21.0125
            15  O1a O    31.8617  -23.1182
            16  O1a O    20.9718  -18.2101
BOND        17
            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     1   7 1
            8     7   8 2
            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    4  15 1
            17   12  16 1


entry: C14234
name: --- - Dimethylstilbestrol - (E)-4,4'-(1,2-Dimethyl-1,2-ethenediyl)bisphenol
formula: C16H16O2
kcf:
ATOM        18
            1   C2c C    22.4356  -17.3988
            2   C2c C    22.4470  -18.7937
            3   C8y C    21.2158  -16.7043
            4   C1a C    23.6494  -16.6926
            5   C8y C    23.6611  -19.4940
            6   C1a C    21.2391  -19.4940
            7   C8x C    20.0017  -17.3988
            8   C8x C    21.2158  -15.2979
            9   C8x C    23.6611  -20.8948
            10  C8x C    24.8750  -18.7878
            11  C8x C    18.7879  -16.7043
            12  C8x C    20.0017  -14.5916
            13  C8x C    24.8809  -21.5951
            14  C8x C    26.0947  -19.4881
            15  C8y C    18.7879  -15.2979
            16  C8y C    26.0947  -20.8888
            17  O1a O    17.5681  -14.5916
            18  O1a O    27.3088  -21.5951
BOND        19
            1     1   2 2
            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     5   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   11  15 2
            15   13  16 2
            16   15  17 1
            17   16  18 1
            18   12  15 1
            19   14  16 1


entry: C14235
name: --- - Triphenyl phosphate
formula: C18H15O4P
kcf:
ATOM        23
            1   C8x C    18.2819  -20.3630
            2   C8x C    27.9854  -17.5770
            3   C8x C    21.7407  -14.1183
            4   C8x C    19.4933  -21.0648
            5   C8x C    18.2839  -18.9630
            6   C8x C    26.7740  -16.8753
            7   C8x C    27.9834  -18.9771
            8   C8x C    21.0389  -15.3297
            9   C8x C    23.1407  -14.1203
            10  C8x C    20.7068  -20.3665
            11  C8x C    19.4974  -18.2647
            12  C8x C    25.5605  -17.5736
            13  C8x C    26.7700  -19.6754
            14  C8x C    21.7372  -16.5432
            15  C8x C    23.8390  -15.3337
            16  C8y C    20.7088  -18.9666
            17  C8y C    25.5585  -18.9735
            18  C8y C    23.1371  -16.5452
            19  O3b O    22.4319  -20.1814
            20  O2b O    21.9223  -18.2683
            21  O2b O    24.3451  -19.6718
            22  O2b O    23.8354  -17.7586
            23  P1b P    23.1337  -18.9700
BOND        25
            1     1   4 2
            2     1   5 1
            3     2   6 2
            4     2   7 1
            5     3   8 2
            6     3   9 1
            7     4  10 1
            8     5  11 2
            9     6  12 1
            10    7  13 2
            11    8  14 1
            12    9  15 2
            13   10  16 2
            14   11  16 1
            15   12  17 2
            16   13  17 1
            17   14  18 2
            18   15  18 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 2
            23   20  23 1
            24   21  23 1
            25   22  23 1


entry: C14236
name: --- - 4-Heptyloxyphenol - p-n-Heptyloxyphenol
formula: C13H20O2
kcf:
ATOM        15
            1   C1a C    29.4723  -17.1584
            2   C8x C    18.6216  -19.5544
            3   C8x C    17.3525  -17.4881
            4   C8x C    19.8146  -18.8217
            5   C8x C    18.5454  -16.7554
            6   C1b C    28.2413  -16.4917
            7   C1b C    27.0483  -17.2244
            8   C1b C    25.8173  -16.5576
            9   C1b C    24.6244  -17.2903
            10  C1b C    23.3934  -16.6236
            11  C1b C    22.2005  -17.3563
            12  C8y C    17.3905  -18.8875
            13  C8y C    19.7764  -17.4221
            14  O1a O    16.1976  -19.6202
            15  O2a O    20.9694  -16.6894
BOND        15
            1     1   6 1
            2     2   4 2
            3     2  12 1
            4     3   5 1
            5     3  12 2
            6     4  13 1
            7     5  13 2
            8     6   7 1
            9     7   8 1
            10    8   9 1
            11    9  10 1
            12   10  11 1
            13   11  15 1
            14   12  14 1
            15   13  15 1


entry: C14237
name: --- - 4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol - Monohydroxymethoxychlor olefin
formula: C15H12Cl2O2
kcf:
ATOM        19
            1   C8x C    20.5460  -20.4775
            2   C8y C    19.3419  -19.7760
            3   C8x C    21.8257  -19.7852
            4   C8x C    19.3477  -18.3823
            5   C8x C    24.1694  -19.7955
            6   C8x C    25.3847  -17.7102
            7   C8x C    25.3734  -20.4971
            8   C8x C    26.6588  -18.4118
            9   C8y C    24.1752  -18.4020
            10  C8y C    26.6527  -19.8048
            11  C8y C    21.8314  -18.3922
            12  C8x C    20.5574  -17.6905
            13  C2c C    22.9712  -17.7004
            14  C2c C    22.9768  -16.3067
            15  X   Cl   24.1865  -15.6148
            16  X   Cl   21.7728  -15.6051
            17  O2a O    18.0954  -20.4885
            18  C1a C    16.9212  -19.8037
            19  O1a O    27.8688  -20.5331
BOND        20
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3  11 2
            5     4  12 2
            6     5   7 2
            7     5   9 1
            8     6   8 1
            9     6   9 2
            10    7  10 1
            11    8  10 2
            12    9  13 1
            13   11  12 1
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   14  16 1
            18    2  17 1
            19   17  18 1
            20   10  19 1


entry: C14238
formula: C14H10Cl2O2
name:
--- 
- 1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene
- Dihydroxymethoxychlor olefin
- 4,4'-(Dichloroethenylidene)bis[phenol]

kcf:
ATOM        18
            1   C8x C    20.5531  -20.4848
            2   C8y C    19.3527  -19.7855
            3   C8x C    21.8289  -19.7947
            4   C8x C    19.2885  -18.3961
            5   C8x C    24.1654  -19.8049
            6   C8x C    25.3770  -17.7260
            7   C8x C    25.3658  -20.5044
            8   C8x C    26.6472  -18.4255
            9   C8y C    24.1712  -18.4157
            10  C8y C    26.6411  -19.8142
            11  C8y C    21.8346  -18.4059
            12  C8x C    20.5645  -17.7064
            13  C2c C    22.9709  -17.7162
            14  C2c C    22.9765  -16.3268
            15  X   Cl   24.1825  -15.6370
            16  X   Cl   21.7762  -15.6273
            17  O1a O    18.1100  -20.4958
            18  O1a O    27.8535  -20.5403
BOND        19
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3  11 2
            5     4  12 2
            6     5   7 2
            7     5   9 1
            8     6   8 1
            9     6   9 2
            10    7  10 1
            11    8  10 2
            12    9  13 1
            13   11  12 1
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   14  16 1
            18    2  17 1
            19   10  18 1


entry: C14239
name: --- - 3-Deoxyestradiol - 3-Deoxy-17beta-estradiol
formula: C18H24O
kcf:
ATOM        19
            1   C1y C    24.5068  -23.8219
            2   C1y C    23.3711  -24.4742
            3   C1z C    24.5122  -22.5176
            4   C1x C    26.8980  -23.8499
            5   C1y C    22.2410  -23.8050
            6   C1x C    23.3711  -25.7839
            7   C1x C    23.3936  -21.8540
            8   C1y C    25.6536  -21.8765
            9   C1a C    24.5068  -21.0729
            10  C1x C    26.8473  -22.5456
            11  C8y C    21.0996  -24.4629
            12  C1x C    22.1825  -22.5005
            13  C1x C    22.2297  -26.4306
            14  O1a O    25.6481  -20.2919
            15  C8y C    21.0942  -25.7727
            16  C8x C    19.9640  -23.8050
            17  C8x C    19.9640  -26.4249
            18  C8x C    18.6970  -24.4629
            19  C8x C    18.7591  -25.7727
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    7  12 1
            20    8  10 1
            21   13  15 1
            22   18  19 1


entry: C14240
name: --- - Di(2-ethylhexyl) adipate - Dioctyl adipate
formula: C22H42O4
kcf:
ATOM        26
            1   C1c C    15.7500  -17.7100
            2   C1b C    17.0100  -18.4100
            3   C1b C    14.5600  -18.4100
            4   C1b C    15.7500  -16.3100
            5   O7a O    18.2000  -17.7100
            6   C1b C    13.3700  -17.7100
            7   C1a C    14.5600  -15.6100
            8   C7a C    19.3900  -18.4100
            9   C1b C    12.1100  -18.4100
            10  C1b C    20.6500  -17.7100
            11  O7a O    19.3900  -19.8100
            12  C1a C    10.9200  -17.7100
            13  C1b C    21.8400  -18.4100
            14  C1b C    23.0300  -17.7100
            15  C1b C    24.2900  -18.4100
            16  C7a C    25.4800  -17.7100
            17  O7a O    26.6700  -18.4100
            18  O7a O    25.4800  -16.3100
            19  C1b C    27.8600  -17.7100
            20  C1c C    29.1200  -18.4100
            21  C1b C    30.3100  -17.7100
            22  C1b C    29.1200  -19.8100
            23  C1b C    31.5000  -18.4100
            24  C1a C    30.3100  -20.5100
            25  C1b C    32.7600  -17.7100
            26  C1a C    33.9500  -18.4100
BOND        25
            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     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1


entry: C14241
name: --- - 4'-Hydroxyflavanone - 2,3-Dihydro-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
formula: C15H12O3
kcf:
ATOM        18
            1   C8x C    17.5378  -19.1389
            2   C8x C    17.5378  -17.7470
            3   C8x C    18.7905  -19.8348
            4   C8x C    18.7905  -16.9815
            5   C8x C    23.5924  -15.6592
            6   C8x C    24.7755  -17.7470
            7   C8x C    24.7755  -14.9633
            8   C8x C    26.0282  -17.0511
            9   C1x C    22.4093  -19.1389
            10  C8y C    23.5924  -17.0511
            11  C8y C    26.0282  -15.6592
            12  C8y C    20.0432  -19.1389
            13  C8y C    20.0432  -17.7470
            14  C1y C    22.4093  -17.7470
            15  C5x C    21.2262  -19.8348
            16  O1a O    27.2112  -14.9633
            17  O5x O    21.2262  -21.2267
            18  O2x O    21.2262  -17.0511
BOND        20
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3  12 1
            5     4  13 1
            6     5   7 2
            7     5  10 1
            8     6   8 1
            9     6  10 2
            10    7  11 1
            11    8  11 2
            12    9  14 1
            13    9  15 1
            14   10  14 1
            15   11  16 1
            16   12  13 2
            17   12  15 1
            18   13  18 1
            19   14  18 1
            20   15  17 2


entry: C14242
formula: C20H28O3
name:
--- 
- Mytatrienediol
- 17-alpha-Methylestriol 3-methyl ether
- 16beta-Hydroxy-16-methyl-3-methylether-17beta-estradiol

kcf:
ATOM        23
            1   C1y C    24.6391  -18.4960
            2   C1y C    23.5037  -19.1481
            3   C1z C    24.6446  -17.1921
            4   C1x C    26.9596  -18.4540
            5   C1y C    22.3741  -18.4791
            6   C1x C    23.5037  -20.4574
            7   C1x C    23.5263  -16.5288
            8   C1y C    25.7856  -16.5512
            9   C1a C    24.6391  -15.7479
            10  C1z C    26.9789  -17.2201
            11  C8y C    21.2330  -19.1368
            12  C1x C    22.3856  -17.1750
            13  C1x C    22.3627  -21.1039
            14  O1a O    25.8496  -14.9671
            15  C8y C    21.2276  -20.4462
            16  C8x C    20.0978  -18.4791
            17  C8x C    20.0978  -21.0982
            18  C8x C    18.9012  -19.1368
            19  C8y C    18.8932  -20.4462
            20  O1a O    27.6991  -16.0053
            21  C1a C    28.3254  -17.5362
            22  O2a O    17.6866  -21.2046
            23  C1a C    16.4581  -20.5555
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    7  12 1
            20    8  10 1
            21   13  15 1
            22   18  19 1
            23   10  20 1 #Up
            24   10  21 1 #Down
            25   19  22 1
            26   22  23 1


entry: C14243
name: --- - 3,3'-Dihydroxyhexestrol - 4,4'-(1,2-Diethylethylene)dipyrocatechol
formula: C18H22O4
kcf:
ATOM        22
            1   C1c C    22.4356  -17.3988
            2   C1c C    22.4470  -18.7937
            3   C8y C    21.2158  -16.7043
            4   C1b C    23.6494  -16.6926
            5   C8y C    23.6611  -19.4940
            6   C1b C    21.2391  -19.4940
            7   C8x C    20.0017  -17.3988
            8   C8x C    21.2158  -15.2979
            9   C1a C    24.8633  -17.3872
            10  C8x C    23.6611  -20.8948
            11  C8x C    24.8750  -18.7878
            12  C1a C    20.0251  -18.7994
            13  C8y C    18.7879  -16.7043
            14  C8x C    20.0017  -14.5916
            15  C8x C    24.8809  -21.5951
            16  C8y C    26.0947  -19.4881
            17  C8y C    18.7879  -15.2979
            18  C8y C    26.0947  -20.8888
            19  O1a O    17.5681  -14.5916
            20  O1a O    27.3088  -21.5951
            21  O1a O    27.3300  -18.7733
            22  O1a O    17.5447  -17.4250
BOND        23
            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 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   14  17 1
            21   16  18 1
            22   16  21 1
            23   13  22 1


entry: C14244
name: --- - 4-(Benzyloxyl)phenol - Monobenzone - 4-(Phenylmethoxy)phenol
formula: C13H12O2
kcf:
ATOM        15
            1   C8x C    29.9371  -15.2566
            2   C8x C    28.7207  -14.5634
            3   C8x C    29.9451  -16.6565
            4   C8x C    27.5122  -15.2703
            5   C8x C    28.7367  -17.3634
            6   C8x C    22.6866  -19.4979
            7   C8x C    21.4622  -17.4048
            8   C8x C    23.8950  -18.7910
            9   C8x C    22.6706  -16.6979
            10  C1b C    26.3118  -17.3772
            11  C8y C    27.5202  -16.6703
            12  C8y C    21.4702  -18.8047
            13  C8y C    23.8870  -17.3910
            14  O1a O    20.2618  -19.5116
            15  O2a O    25.0954  -16.6841
BOND        16
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4  11 2
            6     5  11 1
            7     6   8 2
            8     6  12 1
            9     7   9 1
            10    7  12 2
            11    8  13 1
            12    9  13 2
            13   10  11 1
            14   10  15 1
            15   12  14 1
            16   13  15 1


entry: C14245
name: --- - 4-Dodecylphenol
formula: C18H30O
kcf:
ATOM        19
            1   C8x C    16.1695  -16.6782
            2   C8x C    17.3790  -18.7800
            3   C8x C    14.9561  -17.3765
            4   C8x C    16.1656  -19.4782
            5   C8y C    17.3809  -17.3799
            6   C8y C    14.9541  -18.7764
            7   C1a C    31.9301  -17.4005
            8   C1b C    18.5943  -16.6816
            9   C1b C    30.7186  -16.6988
            10  C1b C    19.8058  -17.3834
            11  C1b C    29.5052  -17.3971
            12  C1b C    21.0192  -16.6851
            13  C1b C    28.2937  -16.6953
            14  C1b C    22.2307  -17.3868
            15  C1b C    27.0803  -17.3936
            16  C1b C    23.4441  -16.6885
            17  C1b C    25.8689  -16.6919
            18  C1b C    24.6555  -17.3902
            19  O1a O    13.7407  -19.4747
BOND        19
            1     1   3 2
            2     1   5 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   6 2
            7     5   8 1
            8     6  19 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   10  12 1
            13   11  13 1
            14   12  14 1
            15   13  15 1
            16   14  16 1
            17   15  17 1
            18   16  18 1
            19   17  18 1


entry: C14246
name: --- - 2,4'-Dichlorobiphenyl
formula: C12H8Cl2
kcf:
ATOM        14
            1   C8x C    25.6466  -16.3174
            2   C8x C    25.6449  -14.9368
            3   C8x C    24.4053  -17.0501
            4   C8x C    24.4373  -14.2285
            5   C8x C    21.9936  -18.3947
            6   C8x C    20.7843  -16.3057
            7   C8x C    20.7523  -19.1273
            8   C8x C    19.5784  -16.9780
            9   C8y C    21.9919  -17.0141
            10  C8y C    19.5801  -18.3586
            11  C8y C    23.1977  -16.3418
            12  C8y C    23.1614  -14.9008
            13  X   Cl   18.3388  -19.0913
            14  X   Cl   21.9641  -14.1988
BOND        15
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3  11 2
            5     4  12 2
            6     5   7 2
            7     5   9 1
            8     6   8 1
            9     6   9 2
            10    7  10 1
            11    8  10 2
            12    9  11 1
            13   10  13 1
            14   11  12 1
            15   12  14 1


entry: C14247
name: --- - 2,2',4,4'-Tetrachlorobiphenyl
formula: C12H6Cl4
kcf:
ATOM        16
            1   C8x C    26.0144  -17.7096
            2   C8y C    26.0127  -16.3356
            3   C8x C    24.7790  -18.4388
            4   C8x C    24.8108  -15.6307
            5   C8y C    22.3788  -19.7770
            6   C8x C    21.1752  -17.6980
            7   C8x C    21.1434  -20.5061
            8   C8x C    19.9751  -18.3671
            9   C8y C    22.3771  -18.4030
            10  C8y C    19.9768  -19.7411
            11  C8y C    23.5071  -17.7339
            12  C8y C    23.5410  -16.2998
            13  X   Cl   18.7414  -20.4703
            14  X   Cl   22.3494  -15.6011
            15  X   Cl   23.6253  -20.4872
            16  X   Cl   27.2588  -15.6211
BOND        17
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3  11 2
            5     4  12 2
            6     5   7 2
            7     5   9 1
            8     6   8 1
            9     6   9 2
            10    7  10 1
            11    8  10 2
            12    9  11 1
            13   10  13 1
            14   11  12 1
            15   12  14 1
            16    5  15 1
            17    2  16 1


entry: C14248
name: --- - 4,4'-Dichlorobiphenyl
formula: C12H8Cl2
kcf:
ATOM        14
            1   C8x C    25.4470  -17.7269
            2   C8y C    25.4453  -16.3570
            3   C8x C    24.2153  -18.4539
            4   C8x C    24.2470  -15.6542
            5   C8x C    21.8222  -19.7881
            6   C8x C    20.6222  -17.7153
            7   C8x C    20.5905  -20.5151
            8   C8x C    19.4257  -18.3824
            9   C8y C    21.8205  -18.4182
            10  C8y C    19.4273  -19.7523
            11  C8y C    22.9471  -17.7511
            12  C8x C    22.9809  -16.3213
            13  X   Cl   18.1956  -20.4794
            14  X   Cl   26.6877  -15.6446
BOND        15
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3  11 2
            5     4  12 2
            6     5   7 2
            7     5   9 1
            8     6   8 1
            9     6   9 2
            10    7  10 1
            11    8  10 2
            12    9  11 1
            13   10  13 1
            14   11  12 1
            15    2  14 1


entry: C14249
name: --- - Norethynodrel
formula: C20H26O2
kcf:
ATOM        22
            1   C1y C    26.7557  -17.3573
            2   C1z C    26.7557  -16.0735
            3   C1y C    25.6440  -17.9992
            4   C1x C    25.6440  -15.4315
            5   C1y C    24.5321  -17.3573
            6   C1x C    25.5946  -19.3363
            7   C1x C    24.5321  -16.0735
            8   C2y C    23.3638  -18.0080
            9   C1x C    24.5116  -20.0138
            10  C2y C    23.3535  -19.3453
            11  C1x C    22.1740  -17.2838
            12  C1x C    22.1526  -20.0510
            13  C1x C    20.9570  -17.9616
            14  C5x C    20.9462  -19.3545
            15  O5x O    19.8320  -19.9922
            16  C1x C    29.0297  -17.3573
            17  C1x C    29.0297  -16.0735
            18  C1z C    27.8928  -15.4171
            19  O1a O    27.8981  -14.0949
            20  C3b C    29.2362  -14.9339
            21  C3a C    30.4127  -14.3803
            22  C1a C    26.7557  -14.6735
BOND        25
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   7 1
            9     6   9 1
            10    8  10 2
            11    8  11 1
            12    9  10 1
            13   10  12 1
            14   11  13 1
            15   12  14 1
            16   13  14 1
            17   14  15 2
            18    1  16 1
            19   16  17 1
            20   17  18 1
            21    2  18 1
            22   18  19 1 #Up
            23   18  20 1 #Down
            24   20  21 3
            25    2  22 1 #Up


entry: C14250
formula: C16H14Cl2O2
name:
--- 
- p,p'-Methoxychlor olefin
- 1,1-Dichloro-2,2-bis(p-methoxyphenyl)ethylene
- 1,1-Bis(p-methoxyphenyl)-2,2-dichloroethylene

kcf:
ATOM        20
            1   C8x C    19.9804  -20.4724
            2   C8y C    18.7148  -19.7759
            3   C8x C    21.2511  -19.7850
            4   C8x C    18.7209  -18.3921
            5   C8x C    23.5782  -19.7952
            6   C8x C    24.7849  -17.7247
            7   C8x C    24.7737  -20.4919
            8   C8x C    26.0500  -18.4214
            9   C8y C    23.5839  -18.4116
            10  C8y C    26.0439  -19.8045
            11  C8y C    21.2567  -18.4018
            12  C8x C    19.9917  -17.7051
            13  C2c C    22.3885  -17.7149
            14  C2c C    22.3940  -16.3311
            15  X   Cl   23.5952  -15.6441
            16  X   Cl   21.1986  -15.6344
            17  O2a O    17.5471  -20.4833
            18  O2a O    27.2514  -20.5276
            19  C1a C    28.4657  -19.8520
            20  C1a C    16.3663  -19.7950
BOND        21
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3  11 2
            5     4  12 2
            6     5   7 2
            7     5   9 1
            8     6   8 1
            9     6   9 2
            10    7  10 1
            11    8  10 2
            12    9  13 1
            13   11  12 1
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   14  16 1
            18    2  17 1
            19   10  18 1
            20   18  19 1
            21   17  20 1


entry: C14251
name: --- - 1,3-Diphenyltetramethyldisiloxane - 1,1,3,3-Tetramethyl-1,3-diphenyldisiloxane
formula: C16H22OSi2
kcf:
ATOM        19
            1   C1a C    25.3317  -15.5292
            2   C1a C    23.2273  -14.8015
            3   C8x C    27.4230  -18.7071
            4   C8x C    27.4255  -17.3071
            5   C8x C    26.2092  -19.4049
            6   C8x C    26.2144  -16.6049
            7   C8x C    24.9981  -18.7027
            8   C8y C    25.0007  -17.3027
            9   Z   Si   23.7895  -16.6004
            10  C1a C    22.0624  -14.7997
            11  C1a C    19.9668  -15.5922
            12  C8x C    17.7234  -18.6893
            13  C8x C    18.9346  -19.3915
            14  C8x C    17.7260  -17.2893
            15  C8x C    20.1483  -18.6937
            16  C8x C    18.9397  -16.5915
            17  C8y C    20.1509  -17.2937
            18  Z   Si   21.3646  -16.5960
            19  O2a O    22.6800  -17.2900
BOND        20
            1     1   9 1
            2     2   9 1
            3     3   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   8 1
            9     8   9 1
            10   10  18 1
            11   11  18 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20    9  19 1


entry: C14252
name: --- - 1,3-Dibenzyltetramethyldisiloxane
formula: C18H26OSi2
kcf:
ATOM        21
            1   C1a C    24.2884  -16.1992
            2   C1a C    22.7313  -15.1656
            3   C1b C    24.6774  -18.2854
            4   Z   Si   23.5395  -17.6256
            5   C1a C    21.2869  -16.0039
            6   C1a C    20.0182  -15.2784
            7   C1b C    20.1212  -18.2769
            8   Z   Si   21.2614  -17.6214
            9   O2a O    22.4972  -18.2734
            10  C8y C    25.9222  -17.5696
            11  C8y C    18.8839  -17.5592
            12  C8x C    27.1168  -18.2624
            13  C8x C    28.3306  -17.5647
            14  C8x C    28.3333  -16.1647
            15  C8x C    27.1387  -15.4720
            16  C8x C    25.9249  -16.1696
            17  C8x C    18.8868  -16.1701
            18  C8x C    17.6758  -15.4675
            19  C8x C    16.4619  -16.1649
            20  C8x C    16.4590  -17.5541
            21  C8x C    17.6699  -18.2566
BOND        22
            1     1   4 1
            2     2   4 1
            3     3   4 1
            4     5   8 1
            5     6   8 1
            6     7   8 1
            7     8   9 1
            8     4   9 1
            9     3  10 1
            10    7  11 1
            11   10  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   10  16 1
            17   11  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   11  21 1


entry: C14253
name: --- - Dibutyl adipate - Di-n-butyl adipate
formula: C14H26O4
kcf:
ATOM        18
            1   C1b C    15.6991  -17.7315
            2   C1b C    16.9606  -18.4323
            3   C1b C    14.5077  -18.4323
            4   O7a O    18.1521  -17.7315
            5   C1a C    13.3162  -17.7315
            6   C7a C    19.3435  -18.4323
            7   C1b C    20.6051  -17.7315
            8   O7a O    19.3435  -19.8340
            9   C1b C    21.7965  -18.4323
            10  C1b C    22.9880  -17.7315
            11  C1b C    24.2495  -18.4323
            12  C7a C    25.4409  -17.7315
            13  O7a O    26.6324  -18.4323
            14  O7a O    25.4409  -16.3298
            15  C1b C    27.8238  -17.7315
            16  C1b C    29.0853  -18.4323
            17  C1b C    30.2768  -17.7315
            18  C1a C    31.4682  -18.4323
BOND        17
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     6   8 2
            8     7   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


entry: C14254
name: --- - 5alpha-Androstan-17beta-ol - Androstan-17-ol
formula: C19H32O
kcf:
ATOM        20
            1   C1y C    24.4894  -23.4961
            2   C1y C    23.3478  -24.1518
            3   C1z C    24.4948  -22.1852
            4   C1x C    26.8229  -23.5243
            5   C1y C    22.2119  -23.4791
            6   C1x C    23.3478  -25.4683
            7   C1x C    23.3705  -21.5183
            8   C1y C    25.6421  -21.5408
            9   C1a C    24.4894  -20.7331
            10  C1x C    26.8418  -22.2133
            11  C1z C    21.0648  -24.1404
            12  C1x C    22.2232  -22.1680
            13  C1x C    22.2006  -26.1182
            14  O1a O    25.6365  -19.9481
            15  C1y C    21.0592  -25.4569
            16  C1x C    19.9234  -23.4791
            17  C1x C    19.9234  -26.1125
            18  C1x C    18.7198  -24.1404
            19  C1x C    18.7123  -25.4569
            20  C1a C    21.0329  -22.7310
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19    7  12 1
            20    8  10 1
            21   13  15 1
            22   18  19 1
            23   11  20 1 #Up


entry: C14255
name: --- - Mibolerone - 17-beta-Hydroxy-7-alpha,17-dimethylestr-4-en-3-one
formula: C20H30O2
kcf:
ATOM        22
            1   C1y C    27.3461  -17.5012
            2   C1y C    26.2116  -18.1528
            3   C1z C    27.3515  -16.1983
            4   C1x C    29.7347  -17.5292
            5   C1y C    25.0827  -17.4843
            6   C1y C    26.2116  -19.4611
            7   C1x C    26.2341  -15.5356
            8   C1z C    28.4917  -15.5579
            9   C1a C    27.3461  -14.7553
            10  C1x C    29.7540  -16.2262
            11  C1y C    23.9427  -18.1415
            12  C1x C    25.0944  -16.1812
            13  C1x C    25.0715  -20.1070
            14  O1a O    28.4861  -13.9056
            15  C2y C    23.9371  -19.4498
            16  C1x C    22.8084  -17.4843
            17  C2x C    22.8084  -20.1014
            18  C1x C    21.6127  -18.1415
            19  C5x C    21.6048  -19.4498
            20  C1a C    29.7915  -15.2292
            21  C1a C    27.4262  -20.1684
            22  O5x O    20.3809  -20.1740
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19    7  12 1
            20    8  10 1
            21   13  15 1
            22   18  19 1
            23    8  20 1 #Down
            24    6  21 1 #Down
            25   19  22 2


entry: C14256
name: --- - 11-Keto-testosterone - 17beta-Hydroxyandrost-4-ene-3,11-dione
formula: C19H26O3
kcf:
ATOM        22
            1   C1y C    25.0238  -23.8622
            2   C1y C    23.8770  -24.5209
            3   C1z C    25.0293  -22.5451
            4   C1x C    27.3682  -23.8905
            5   C1y C    22.7358  -23.8451
            6   C1x C    23.8770  -25.8435
            7   C1x C    23.8998  -21.8751
            8   C1y C    26.1819  -21.8977
            9   C1a C    25.0238  -21.0863
            10  C1x C    27.3872  -22.5733
            11  C1z C    21.5833  -24.5095
            12  C5x C    22.7471  -22.5279
            13  C1x C    22.7244  -26.4965
            14  O1a O    26.1763  -20.2976
            15  C2y C    21.5777  -25.8321
            16  C1x C    20.4365  -23.8451
            17  C2x C    20.4365  -26.4907
            18  C1x C    19.2274  -24.5095
            19  C5x C    19.2198  -25.8321
            20  O5x O    18.1371  -26.4907
            21  C1a C    21.5513  -23.0935
            22  O5x O    21.5654  -21.8325
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 2
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   11  21 1 #Up
            25   12  22 2


entry: C14257
name: --- - Methyltrienolone - Metribolone - 17-beta-Hydroxy-17-methylestra-4,9,11-trien-3-one
formula: C19H24O2
kcf:
ATOM        21
            1   C1x C    18.2355  -25.3055
            2   C5x C    18.2355  -26.6656
            3   C2x C    19.4134  -27.3457
            4   C2y C    20.5913  -26.6656
            5   C2y C    20.5913  -25.3055
            6   C1x C    19.4134  -24.6254
            7   C1x C    21.7692  -27.3457
            8   C1x C    22.9471  -26.6656
            9   C1y C    22.9471  -25.3055
            10  C2y C    21.7692  -24.6254
            11  C1y C    24.1251  -24.6254
            12  C1z C    24.1251  -23.2652
            13  C2x C    22.9471  -22.5852
            14  C2x C    21.7692  -23.2652
            15  C1x C    26.4809  -24.6254
            16  C1x C    26.4809  -23.2652
            17  C1z C    25.3030  -22.5852
            18  O1a O    25.3030  -21.2250
            19  C1a C    24.1521  -21.9051
            20  O5x O    17.0576  -27.3457
            21  C1a C    26.6000  -22.2600
BOND        24
            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 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23    2  20 2
            24   17  21 1 #Down


entry: C14258
name: --- - p-Cumylphenol - 2-Phenyl-2-(4-hydroxyphenyl)propane
formula: C15H16O
kcf:
ATOM        16
            1   C8x C    18.7856  -17.7193
            2   C8y C    18.7778  -19.1192
            3   C8x C    19.9891  -19.8262
            4   C8x C    21.2013  -19.1331
            5   C8y C    21.2092  -17.7332
            6   C8x C    20.0052  -17.0263
            7   O1a O    17.5616  -19.8129
            8   C1d C    22.4262  -17.0412
            9   C8y C    23.5641  -17.7489
            10  C1a C    21.2050  -16.3358
            11  C1a C    23.6303  -16.3289
            12  C8x C    23.6211  -19.1423
            13  C8x C    24.8288  -19.8502
            14  C8x C    26.0459  -19.1581
            15  C8x C    26.0549  -17.7581
            16  C8x C    24.8470  -17.0504
BOND        17
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     8  10 1
            5     4   5 1
            6     8  11 1
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   9 1
            17    5   8 1


entry: C14259
name: --- - Stanolone benzoate - Dihydrotestosterone benzoate - DHT benzoate
formula: C26H34O3
kcf:
ATOM        29
            1   C1y C    21.9251  -17.6181
            2   C1y C    20.7791  -18.2763
            3   C1z C    21.9306  -16.3020
            4   C1x C    24.2677  -17.6464
            5   C1y C    19.6388  -17.6010
            6   C1x C    20.7791  -19.5979
            7   C1x C    20.8019  -15.6325
            8   C1y C    23.0823  -15.6551
            9   C1a C    21.9251  -14.8443
            10  C1x C    24.2867  -16.3302
            11  C1z C    18.4872  -18.2649
            12  C1x C    19.6501  -16.2848
            13  C1x C    19.6274  -20.2504
            14  O7a O    23.0767  -14.0562
            15  C1y C    18.4816  -19.5865
            16  C1x C    17.3413  -17.6010
            17  C1x C    17.3413  -20.2446
            18  C1x C    16.1331  -18.2649
            19  C5x C    16.1255  -19.5865
            20  O5x O    15.0436  -20.2446
            21  C1a C    18.4552  -16.8500
            22  C7a C    24.2978  -13.3452
            23  C8y C    25.5174  -14.0433
            24  O7a O    24.2926  -11.9700
            25  C8x C    25.5221  -15.4697
            26  C8x C    26.7369  -16.1657
            27  C8x C    27.9470  -15.4617
            28  C8x C    27.9423  -14.0354
            29  C8x C    26.7276  -13.3394
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 2
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   11  21 1 #Up
            25   14  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   23  29 1


entry: C14260
name: --- - Diisobutyl adipate
formula: C14H26O4
kcf:
ATOM        18
            1   C1c C    15.7118  -17.7458
            2   C1b C    16.9743  -18.4472
            3   C1a C    14.5194  -18.4472
            4   O7a O    18.1668  -17.7458
            5   C7a C    19.3591  -18.4472
            6   C1b C    20.6218  -17.7458
            7   O7a O    19.3591  -19.8500
            8   C1b C    21.8141  -18.4472
            9   C1b C    23.0066  -17.7458
            10  C1b C    24.2691  -18.4472
            11  C7a C    25.4615  -17.7458
            12  O7a O    26.6539  -18.4472
            13  O7a O    25.4615  -16.3430
            14  C1b C    27.8463  -17.7458
            15  C1c C    29.1088  -18.4472
            16  C1a C    30.3013  -17.7458
            17  C1a C    29.1262  -19.8800
            18  C1a C    15.6942  -16.3801
BOND        17
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17    1  18 1


entry: C14261
name: --- - Trenbolone - 17-beta-Hydroxyestra-4,9,11-trien-3-one
formula: C18H22O2
kcf:
ATOM        20
            1   C1x C    13.5100  -13.5100
            2   C5x C    13.5100  -14.9100
            3   C2x C    14.7224  -15.6100
            4   C2y C    15.9349  -14.9100
            5   C2y C    15.9349  -13.5100
            6   C1x C    14.7224  -12.8100
            7   C1x C    17.1473  -15.6100
            8   C1x C    18.3597  -14.9100
            9   C1y C    18.3597  -13.5100
            10  C2y C    17.1473  -12.8100
            11  C1y C    19.5722  -12.8100
            12  C1z C    19.5722  -11.4100
            13  C2x C    18.3597  -10.7100
            14  C2x C    17.1473  -11.4100
            15  C1x C    21.9970  -12.8100
            16  C1x C    21.9970  -11.4100
            17  C1y C    20.7846  -10.7100
            18  O1a O    20.7846   -9.3100
            19  C1a C    19.6000  -10.0100
            20  O5x O    12.2976  -15.6100
BOND        23
            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 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23    2  20 2


entry: C14262
name: --- - p-Lactophenetide - 4'-Ethoxylactanilide
formula: C11H15NO3
kcf:
ATOM        15
            1   C8x C    23.0330  -16.6796
            2   C8x C    21.7901  -18.7708
            3   C8x C    21.8256  -15.9620
            4   C8x C    20.5827  -18.0533
            5   C8y C    23.0152  -18.0839
            6   C8y C    20.6006  -16.6488
            7   N1b N    24.2226  -18.8015
            8   O2a O    19.3932  -15.9312
            9   C1b C    18.1581  -16.6236
            10  C1a C    16.9839  -15.9257
            11  C5a C    25.4460  -18.1157
            12  C1c C    26.6383  -18.8245
            13  O5a O    25.4636  -16.7136
            14  O1a O    27.8502  -18.1451
            15  C1a C    26.6904  -20.2244
BOND        15
            1     1   3 2
            2     1   5 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   6 2
            7     5   7 1
            8     6   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   12  15 1


entry: C14263
name: --- - N-Benzylphthalimide - 2-Benzylisoindole-1,3-dione
formula: C15H11NO2
kcf:
ATOM        18
            1   C8x C    17.7557  -17.4429
            2   C8x C    17.7557  -16.0379
            3   C8x C    18.9724  -18.1453
            4   C8x C    18.9724  -15.3354
            5   C1b C    23.7435  -16.7403
            6   C8y C    20.1892  -17.4429
            7   C8y C    20.1892  -16.0379
            8   C5x C    21.5187  -17.8710
            9   C5x C    21.5187  -15.6098
            10  N1y N    22.3386  -16.7403
            11  O5x O    21.9550  -19.2063
            12  O5x O    21.9550  -14.2743
            13  C8y C    24.4249  -15.5598
            14  C8x C    25.8212  -15.5597
            15  C8x C    26.5227  -14.3442
            16  C8x C    25.8209  -13.1291
            17  C8x C    24.4246  -13.1292
            18  C8x C    23.7231  -14.3445
BOND        20
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   6 1
            5     4   7 1
            6     5  10 1
            7     6   7 2
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    8  11 2
            12    9  10 1
            13    9  12 2
            14    5  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


entry: C14264
name: --- - 2-(4-Hydroxybenzyl)isoindole-1,3-dione
formula: C15H11NO3
kcf:
ATOM        19
            1   C8x C    17.7695  -18.0177
            2   C8x C    17.7695  -16.6116
            3   C8x C    18.9871  -18.7206
            4   C8x C    18.9871  -15.9085
            5   C1b C    23.7618  -17.3145
            6   C8y C    20.2048  -18.0177
            7   C8y C    20.2048  -16.6116
            8   C5x C    21.5353  -18.4461
            9   C5x C    21.5353  -16.1832
            10  N1y N    22.3559  -17.3145
            11  O5x O    21.9720  -19.7824
            12  O5x O    21.9720  -14.8466
            13  C8y C    24.4438  -16.1331
            14  C8x C    25.8411  -16.1330
            15  C8x C    26.5432  -14.9166
            16  C8y C    25.8408  -13.7006
            17  C8x C    24.4435  -13.7007
            18  C8x C    23.7414  -14.9169
            19  O1a O    26.5303  -12.5068
BOND        21
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   6 1
            5     4   7 1
            6     5  10 1
            7     6   7 2
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    8  11 2
            12    9  10 1
            13    9  12 2
            14    5  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   16  19 1


entry: C14265
name: --- - N-(p-Nitrobenzyl)phthalimide - 2-(4-Nitrobenzyl)isoindole-1,3-dione
formula: C15H10N2O4
kcf:
ATOM        21
            1   C8x C    17.0093  -18.6582
            2   C8x C    17.0093  -17.2513
            3   C8x C    18.2276  -19.3615
            4   C8x C    18.2276  -16.5479
            5   C1b C    23.0049  -17.9547
            6   C8y C    19.4460  -18.6582
            7   C8y C    19.4460  -17.2513
            8   C5x C    20.7772  -19.0868
            9   C5x C    20.7772  -16.8227
            10  N1y N    21.5982  -17.9547
            11  O5x O    21.2141  -20.4239
            12  O5x O    21.2141  -15.4854
            13  C8y C    23.6872  -16.7726
            14  C8x C    25.0853  -16.7725
            15  C8x C    25.7877  -15.5554
            16  C8y C    25.0850  -14.3387
            17  C8x C    23.6869  -14.3388
            18  C8x C    22.9845  -15.5557
            19  N2b N    25.7749  -13.1443 #+
            20  O0  O    27.1965  -13.1441 #-
            21  O3a O    25.0937  -11.9643
BOND        23
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   6 1
            5     4   7 1
            6     5  10 1
            7     6   7 2
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    8  11 2
            12    9  10 1
            13    9  12 2
            14    5  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   16  19 1
            22   19  20 1
            23   19  21 2


entry: C14266
name: --- - p-Chloroacetoacetanilide - 4'-Chloroacetoacetanilide
formula: C10H10ClNO2
kcf:
ATOM        14
            1   C8y C    19.9893  -17.3962
            2   C8x C    19.9893  -18.7964
            3   C8x C    21.2048  -19.4964
            4   C8y C    22.4132  -18.7964
            5   C8x C    22.4132  -17.3962
            6   C8x C    21.2048  -16.6962
            7   X   Cl   18.7772  -16.6956
            8   N1b N    23.6263  -19.4956
            9   C5a C    24.8384  -18.7947
            10  C1b C    26.0515  -19.4937
            11  O5a O    24.8374  -17.3945
            12  C5a C    27.2634  -18.7928
            13  C1a C    28.4765  -19.4920
            14  O5a O    27.2624  -17.3927
BOND        14
            1     4   8 1
            2     2   3 1
            3     8   9 1
            4     3   4 2
            5     9  10 1
            6     4   5 1
            7     9  11 2
            8     5   6 2
            9    10  12 1
            10    6   1 1
            11   12  13 1
            12   12  14 2
            13    1   7 1
            14    1   2 2


entry: C14267
name: --- - 2,6-Dihydroxyanthraquinone
formula: C14H8O4
kcf:
ATOM        18
            1   C8x C    26.0486  -18.7742
            2   C8x C    18.7359  -17.3458
            3   C8x C    24.8059  -19.4790
            4   C8x C    19.9786  -16.6410
            5   C8x C    24.8059  -16.6410
            6   C8x C    19.9786  -19.4790
            7   C8y C    26.0486  -17.3458
            8   C8y C    18.7359  -18.7742
            9   C8y C    23.5800  -18.7457
            10  C8y C    21.2045  -17.3743
            11  C8y C    23.5800  -17.3743
            12  C8y C    21.2045  -18.7457
            13  C5x C    22.3923  -19.4314
            14  C5x C    22.3923  -16.6886
            15  O1a O    27.2336  -16.6555
            16  O1a O    17.5509  -19.4645
            17  O5x O    22.3923  -20.8029
            18  O5x O    22.3923  -15.3171
BOND        20
            1     1   3 2
            2     1   7 1
            3     2   4 2
            4     2   8 1
            5     3   9 1
            6     4  10 1
            7     5   7 2
            8     5  11 1
            9     6   8 2
            10    6  12 1
            11    7  15 1
            12    8  16 1
            13    9  11 2
            14    9  13 1
            15   10  12 2
            16   10  14 1
            17   11  14 1
            18   12  13 1
            19   13  17 2
            20   14  18 2


entry: C14268
name: --- - Fenpiclonil - 3-(2,3-Dichlorophenyl)-4-cyanopyrrole
formula: C11H6Cl2N2
kcf:
ATOM        15
            1   C8y C    23.6538  -18.5556
            2   C8x C    23.2874  -19.9043
            3   N4x N    24.4570  -20.6695
            4   C8x C    25.5459  -19.7936
            5   C8y C    25.0497  -18.5573
            6   C8x C    20.2343  -16.1577
            7   C8y C    20.2343  -17.5624
            8   C8y C    21.4538  -18.2648
            9   C8y C    22.6661  -17.5624
            10  C8x C    22.6661  -16.1577
            11  C8x C    21.4538  -15.4553
            12  C3b C    25.8188  -17.3118
            13  X   Cl   21.4555  -19.6695
            14  X   Cl   19.0181  -18.2655
            15  N3a N    26.6000  -16.1000
BOND        16
            1     5   1 1
            2     6   7 2
            3     7   8 1
            4     8   9 2
            5     9  10 1
            6    10  11 2
            7    11   6 1
            8     9   1 1
            9     5  12 1
            10    1   2 2
            11    8  13 1
            12    2   3 1
            13    7  14 1
            14    3   4 1
            15    4   5 2
            16   12  15 3


entry: C14269
name: --- - 5alpha-Androstane-3,11,17-trione
formula: C19H26O3
kcf:
ATOM        22
            1   C1y C    22.8098  -19.2077
            2   C1y C    21.6651  -19.8652
            3   C1z C    22.8153  -17.8932
            4   C1x C    25.2197  -19.1660
            5   C1y C    20.5261  -19.1907
            6   C1x C    21.6651  -21.1853
            7   C1x C    21.6879  -17.2244
            8   C5x C    23.9656  -17.2470
            9   C1a C    22.8098  -16.4371
            10  C1x C    25.1686  -17.9213
            11  C1z C    19.3758  -19.8538
            12  C5x C    20.5374  -17.8760
            13  C1x C    20.5147  -21.8370
            14  C1y C    19.3702  -21.1739
            15  C1x C    18.2313  -19.1907
            16  C1x C    18.2313  -21.8312
            17  C1x C    17.0245  -19.8538
            18  C5x C    17.0169  -21.1739
            19  O5x O    15.9362  -21.8312
            20  C1a C    19.3439  -18.4405
            21  O5x O    19.2991  -17.1473
            22  O5x O    23.9655  -15.8202
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   11  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 2
            19    7  12 1
            20    8  10 1
            21   13  14 1
            22   17  18 1
            23   11  20 1 #Up
            24   12  21 2
            25    8  22 2


entry: C14270
name: --- - 3-Chlorophenol
formula: C6H5ClO
kcf:
ATOM        8
            1   C8x C    20.6049  -19.4873
            2   C8x C    21.7922  -20.1858
            3   C8x C    20.6049  -18.0904
            4   C8y C    23.0495  -19.4873
            5   C8y C    21.7922  -17.3919
            6   C8x C    23.0495  -18.0904
            7   O1a O    21.7922  -15.9950
            8   X   Cl   24.2298  -20.1815
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     4   8 1


entry: C14271
name: --- - 2-Ethyl-1,3-hexanediol
formula: C8H18O2
kcf:
ATOM        10
            1   C1a C    10.8500  -15.4700
            2   C1b C    12.0624  -16.1700
            3   C1b C    13.2749  -15.4700
            4   C1c C    14.4873  -16.1700
            5   C1c C    15.6997  -15.4700
            6   C1b C    16.9122  -16.1700
            7   C1a C    18.1453  -15.4578
            8   C1b C    15.6997  -14.0701
            9   O1a O    16.8974  -13.3786
            10  O1a O    14.4873  -17.5700
BOND        9
            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     5   8 1
            8     8   9 1
            9     4  10 1


entry: C14272
name: --- - 1-Octen-3-ol
formula: C8H16O
kcf:
ATOM        9
            1   C1c C    24.2200  -18.4100
            2   C1b C    23.0300  -19.1100
            3   C2b C    25.4800  -19.1100
            4   O1a O    24.2200  -17.0100
            5   C1b C    21.8400  -18.4100
            6   C2a C    26.6700  -18.4100
            7   C1b C    20.5800  -19.1100
            8   C1b C    19.3900  -18.4100
            9   C1a C    18.2000  -19.1100
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 1
            8     8   9 1


entry: C14273
name: --- - 1,2-Octanediol - 1,2-Dihydroxyoctane
formula: C8H18O2
kcf:
ATOM        10
            1   C1c C    24.8500  -17.7100
            2   C1b C    23.5900  -17.0100
            3   C1b C    26.0400  -17.0100
            4   O1a O    24.8500  -19.1100
            5   C1b C    22.4000  -17.7100
            6   O1a O    27.2300  -17.7100
            7   C1b C    21.2100  -17.0100
            8   C1b C    19.9500  -17.7100
            9   C1b C    18.7600  -17.0100
            10  C1a C    17.5700  -17.7100
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1


entry: C14274
name: --- - 4-Heptyloxybenzoic acid
formula: C14H20O3
kcf:
ATOM        17
            1   C1a C    15.2600  -15.7500
            2   C8x C    26.1100  -17.8500
            3   C8x C    27.3700  -15.8200
            4   C8x C    24.9200  -17.1500
            5   C8x C    26.1800  -15.0500
            6   C1b C    16.4500  -15.0500
            7   C1b C    17.6400  -15.7500
            8   C1b C    18.9000  -15.0500
            9   C1b C    20.0900  -15.7500
            10  C1b C    21.2800  -15.0500
            11  C1b C    22.5400  -15.7500
            12  C8y C    27.3700  -17.2200
            13  C8y C    24.9200  -15.7500
            14  C6a C    28.5600  -17.9200
            15  O6a O    29.7500  -17.2200
            16  O6a O    28.5600  -19.3200
            17  O2a O    23.7300  -15.0500
BOND        17
            1     1   6 1
            2     2   4 2
            3     2  12 1
            4     3   5 1
            5     3  12 2
            6     4  13 1
            7     5  13 2
            8     6   7 1
            9     7   8 1
            10    8   9 1
            11    9  10 1
            12   10  11 1
            13   11  17 1
            14   12  14 1
            15   13  17 1
            16   14  15 1
            17   14  16 2


entry: C14275
name: --- - Furan
formula: C4H4O
kcf:
ATOM        5
            1   C8x C    20.9868  -15.9598
            2   O2x O    22.1200  -15.1362
            3   C8x C    21.4191  -17.2914
            4   C8x C    23.2532  -15.9598
            5   C8x C    22.8209  -17.2914
BOND        5
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   5 2


entry: C14276
name: --- - 4-(3,5-Diphenylcyclohexyl)phenol
formula: C24H24O
kcf:
ATOM        25
            1   C1y C    19.7400  -15.6100
            2   C1x C    19.7400  -17.0100
            3   C1y C    20.9524  -17.7100
            4   C1x C    22.1649  -17.0100
            5   C1y C    22.1649  -15.6100
            6   C1x C    20.9524  -14.9100
            7   C8y C    23.3960  -14.8990
            8   C8y C    18.5276  -14.9100
            9   C8y C    20.9524  -19.1098
            10  C8x C    24.6012  -15.5947
            11  C8x C    25.8135  -14.8946
            12  C8y C    25.8135  -13.4946
            13  C8x C    24.6083  -12.7989
            14  C8x C    23.3959  -13.4990
            15  C8x C    18.5276  -13.5102
            16  C8x C    17.3151  -12.8102
            17  C8x C    16.1027  -13.5102
            18  C8x C    16.1027  -14.9100
            19  C8x C    17.3151  -15.6100
            20  C8x C    19.7232  -19.8197
            21  C8x C    19.7234  -21.2197
            22  C8x C    20.9359  -21.9196
            23  C8x C    22.1651  -21.2097
            24  C8x C    22.1649  -19.8097
            25  O1a O    27.0314  -12.7912
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     3   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    7  14 1
            16    8  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21    8  19 1
            22    9  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27    9  24 1
            28   12  25 1


entry: C14277
name: --- - 3,4-Diphenyltetrahydrofuran
formula: C16H16O
kcf:
ATOM        17
            1   C8x C    17.7100  -18.4800
            2   C8x C    17.7100  -19.8100
            3   C8x C    18.9000  -20.4400
            4   C8x C    20.0900  -19.8100
            5   C8y C    20.0900  -18.4800
            6   C8x C    18.9000  -17.7800
            7   C1y C    21.2100  -17.7800
            8   O2x O    21.9100  -15.6100
            9   C1x C    20.7900  -16.4500
            10  C1y C    22.6100  -17.7800
            11  C1x C    23.0300  -16.4500
            12  C8y C    23.7300  -18.4800
            13  C8x C    23.7300  -19.8100
            14  C8x C    24.8500  -20.4400
            15  C8x C    26.1100  -19.8100
            16  C8x C    26.1100  -18.4800
            17  C8x C    24.8500  -17.7800
BOND        19
            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     8   9 1
            9     9   7 1
            10    7  10 1
            11   10  11 1
            12    8  11 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   12  10 1


entry: C14278
name: --- - 1,1,2-Triphenylpropane
formula: C21H20
kcf:
ATOM        21
            1   C1c C    34.7626  -19.4577
            2   C1c C    34.7743  -20.8370
            3   C8y C    33.5290  -18.7245
            4   C8y C    33.5756  -21.5469
            5   C8x C    33.5231  -17.3454
            6   C8x C    32.3302  -19.4287
            7   C8x C    32.3710  -20.8602
            8   C8x C    33.5930  -22.9202
            9   C8x C    32.3128  -16.6530
            10  C8x C    31.1082  -18.7653
            11  C8x C    31.1781  -21.5585
            12  C8x C    32.4001  -23.6300
            13  C8x C    31.1140  -17.3571
            14  C8x C    31.1838  -22.9492
            15  C8y C    35.9959  -18.7489
            16  C8x C    37.1998  -19.4471
            17  C8x C    38.4136  -18.7496
            18  C8x C    38.4164  -17.3496
            19  C8x C    37.2126  -16.6513
            20  C8x C    35.9988  -17.3489
            21  C1a C    36.0153  -21.5371
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    8  12 2
            12    9  13 1
            13   11  14 2
            14   10  13 2
            15   12  14 1
            16    1  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23    2  21 1


entry: C14279
name: --- - Furfural - 2-Furaldehyde
formula: C5H4O2
kcf:
ATOM        7
            1   C8x C    22.2179  -17.2567
            2   C8y C    22.6535  -15.9265
            3   O2x O    21.5182  -15.1010
            4   C8x C    20.3830  -15.9265
            5   C8x C    20.8185  -17.2567
            6   C4a C    23.8576  -15.2211
            7   O4a O    25.0662  -15.9208
BOND        7
            1     3   4 1
            2     4   5 2
            3     5   1 1
            4     1   2 2
            5     2   6 1
            6     2   3 1
            7     6   7 2


entry: C14280
name: --- - Furfural diethyl acetal
formula: C9H14O3
kcf:
ATOM        12
            1   C8x C    21.5000  -17.2500
            2   C8x C    21.0000  -16.0000
            3   O2x O    22.1250  -15.1250
            4   C8y C    23.2500  -16.0000
            5   C8x C    22.8750  -17.2500
            6   C1c C    24.5000  -15.2500
            7   O2a O    25.7500  -16.0000
            8   O2a O    24.5000  -13.8750
            9   C1b C    26.8750  -15.2500
            10  C1a C    28.1250  -16.0000
            11  C1b C    25.7500  -13.1250
            12  C1a C    26.8750  -13.8750
BOND        12
            1     4   5 2
            2     5   1 1
            3     4   6 1
            4     1   2 2
            5     6   7 1
            6     2   3 1
            7     3   4 1
            8     6   8 1
            9     7   9 1
            10    9  10 1
            11    8  11 1
            12   11  12 1


entry: C14281
name: --- - 5-Nitrofurfural - 5-Nitro-2-furfural - 5-Nitro-2-furaldehyde
formula: C5H3NO4
kcf:
ATOM        10
            1   C8y C    20.7200  -17.5000
            2   O2x O    22.1200  -17.5000
            3   C8y C    22.5526  -16.1685
            4   C8x C    21.4200  -15.3456
            5   C8x C    20.2874  -16.1685
            6   N2b N    19.8971  -18.6326 #+
            7   O3a O    18.4800  -18.6200
            8   O0  O    20.5185  -19.8659 #-
            9   C4a C    23.8722  -15.7397
            10  O4a O    24.9165  -16.6799
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     6   7 2
            8     6   8 1
            9     3   9 1
            10    9  10 2


entry: C14282
name: --- - 2-Furylmercury chloride
formula: C4H3ClHgO
kcf:
ATOM        7
            1   C8x C    22.2179  -17.2567
            2   C8y C    22.6535  -15.9265
            3   O2x O    21.5182  -15.1010
            4   C8x C    20.3830  -15.9265
            5   C8x C    20.8185  -17.2567
            6   Z   Hg   23.9991  -15.4909
            7   X   Cl   24.0100  -14.0700
BOND        7
            1     3   4 1
            2     4   5 2
            3     5   1 1
            4     1   2 2
            5     2   3 1
            6     2   6 1
            7     6   7 1


entry: C14283
name: --- - 2,2'-Dihydroxy-4-methoxybenzophenone - Dioxybenzone
formula: C14H12O4
kcf:
ATOM        18
            1   C8x C    26.6674  -16.9970
            2   C8x C    26.6695  -18.3940
            3   C8y C    25.4565  -16.3003
            4   C8x C    25.4608  -19.0945
            5   C8x C    20.6212  -19.1016
            6   C8y C    21.8301  -18.4013
            7   C8x C    19.4082  -17.0080
            8   C8y C    19.4103  -18.4050
            9   C8y C    24.2477  -17.0006
            10  C8y C    21.8280  -17.0043
            11  C8x C    24.2498  -18.3976
            12  C8x C    20.6170  -16.3077
            13  C5a C    23.0368  -16.3040
            14  O5a O    23.0347  -14.9069
            15  O2a O    18.2015  -19.1053
            16  O1a O    25.4549  -14.8784
            17  O1a O    23.0516  -19.1045
            18  C1a C    16.9741  -18.3991
BOND        19
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   9 2
            5     4  11 2
            6     5   6 2
            7     5   8 1
            8     6  10 1
            9     7   8 2
            10    7  12 1
            11    8  15 1
            12    9  11 1
            13    9  13 1
            14   10  12 2
            15   10  13 1
            16   13  14 2
            17    3  16 1
            18    6  17 1
            19   15  18 1


entry: C14284
name: --- - 2,2'-Dihydroxybenzophenone
formula: C13H10O3
kcf:
ATOM        16
            1   C8x C    25.2700  -19.8100
            2   C8x C    19.1800  -17.7100
            3   C8x C    26.4600  -19.1100
            4   C8x C    19.1800  -19.1100
            5   C8x C    24.0100  -19.1100
            6   C8x C    20.3700  -17.0100
            7   C8x C    26.4600  -17.7100
            8   C8x C    20.4400  -19.8100
            9   C8y C    24.0100  -17.7100
            10  C8y C    21.6300  -17.7100
            11  C8y C    25.2700  -17.0100
            12  C8y C    21.6300  -19.1100
            13  C5a C    22.8200  -17.0100
            14  O1a O    25.2700  -15.6100
            15  O1a O    22.8200  -19.8100
            16  O5a O    22.8200  -15.6100
BOND        17
            1     1   3 2
            2     1   5 1
            3     2   4 2
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 2
            8     6  10 2
            9     7  11 2
            10    8  12 2
            11    9  11 1
            12    9  13 1
            13   10  12 1
            14   10  13 1
            15   11  14 1
            16   12  15 1
            17   13  16 2


entry: C14285
name: --- - 2-Hydroxy-4-methoxybenzophenone - Oxybenzone
formula: C14H12O3
kcf:
ATOM        17
            1   C8x C    28.7804  -19.1324
            2   C8x C    22.7048  -17.0373
            3   C8x C    29.9676  -18.4340
            4   C8y C    22.7048  -18.4340
            5   C8x C    27.5233  -18.4340
            6   C8x C    23.8920  -16.3389
            7   C8x C    29.9676  -17.0373
            8   C8x C    23.9618  -19.1324
            9   C8y C    27.5233  -17.0373
            10  C8y C    25.1490  -17.0373
            11  C8x C    28.7804  -16.3389
            12  C8y C    25.1490  -18.4340
            13  C5a C    26.3362  -16.3389
            14  O5a O    26.3362  -14.9422
            15  O1a O    26.3449  -19.1179
            16  O2a O    21.4915  -19.1482
            17  C1a C    20.2601  -18.4512
BOND        18
            1     1   3 2
            2     1   5 1
            3     2   4 2
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 2
            8     6  10 2
            9     7  11 2
            10    8  12 2
            11    9  11 1
            12    9  13 1
            13   10  12 1
            14   10  13 1
            15   13  14 2
            16   12  15 1
            17    4  16 1
            18   16  17 1


entry: C14286
name: --- - Phenolphthalein - 3,3-Bis(4-hydroxyphenyl)phthalide
formula: C20H14O4
kcf:
ATOM        24
            1   C8x C    19.9256  -20.6207
            2   C8x C    19.9256  -22.0170
            3   C8x C    21.1348  -22.7151
            4   C8y C    22.3439  -22.0170
            5   C8y C    22.3439  -20.6207
            6   C8x C    21.1348  -19.9227
            7   C7x C    23.6719  -22.4484
            8   O7x O    24.4926  -21.3189
            9   C1z C    23.6719  -20.1893
            10  O7x O    24.1019  -23.7717
            11  C8y C    23.6719  -18.7882
            12  C8x C    24.8964  -18.0813
            13  C8x C    24.8965  -16.6801
            14  C8y C    23.6831  -15.9796
            15  C8x C    22.4586  -16.6865
            16  C8x C    22.4585  -18.0876
            17  O1a O    23.6832  -14.5718
            18  C8y C    25.0731  -20.1893
            19  C8x C    25.7698  -21.3962
            20  C8x C    27.1710  -21.3961
            21  C8y C    27.8715  -20.1826
            22  C8x C    27.1747  -18.9758
            23  C8x C    25.7735  -18.9759
            24  O1a O    29.2838  -20.1826
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 2
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20    9  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   21  24 1


entry: C14287
name: --- - 4,4'-Methylenebis(2,6-di-tert-butylphenol)
formula: C29H44O2
kcf:
ATOM        31
            1   C8x C    20.3751  -19.4300
            2   C8x C    19.1569  -17.3334
            3   C8x C    24.0066  -17.3200
            4   C8x C    22.8000  -19.4234
            5   C1b C    21.5817  -17.3268
            6   C8y C    20.3712  -18.0301
            7   C8y C    22.7961  -18.0234
            8   C8y C    19.1646  -20.1333
            9   C8y C    17.9464  -18.0367
            10  C8y C    25.2210  -18.0167
            11  C8y C    24.0143  -20.1201
            12  C8y C    17.9502  -19.4367
            13  C8y C    25.2248  -19.4167
            14  O1a O    16.7397  -20.1401
            15  O1a O    26.4392  -20.1134
            16  C1d C    26.4270  -17.3158
            17  C1d C    24.0180  -21.4900
            18  C1d C    19.1682  -21.5600
            19  C1d C    16.7227  -17.3344
            20  C1a C    27.6544  -18.0203
            21  C1a C    26.4925  -15.4005
            22  C1a C    27.6734  -16.5917
            23  C1a C    15.5066  -18.0406
            24  C1a C    16.7193  -15.4700
            25  C1a C    15.5400  -16.6600
            26  C1a C    20.3912  -22.2621
            27  C1a C    17.9664  -22.2579
            28  C1a C    20.3877  -20.8518
            29  C1a C    25.2263  -22.1833
            30  C1a C    22.5215  -22.2668
            31  C1a C    25.2225  -20.7902
BOND        32
            1     1   6 2
            2     1   8 1
            3     2   6 1
            4     2   9 2
            5     3   7 2
            6     3  10 1
            7     4   7 1
            8     4  11 2
            9     5   6 1
            10    5   7 1
            11    8  12 2
            12    9  12 1
            13   10  13 2
            14   11  13 1
            15   12  14 1
            16   13  15 1
            17   10  16 1
            18   11  17 1
            19    8  18 1
            20    9  19 1
            21   16  20 1
            22   16  21 1
            23   16  22 1
            24   19  23 1
            25   19  24 1
            26   19  25 1
            27   18  26 1
            28   18  27 1
            29   18  28 1
            30   17  29 1
            31   17  30 1
            32   17  31 1


entry: C14288
name: --- - 4,4'-Methylenedianiline - 4,4'-Diaminodiphenylmethane
formula: C13H14N2
kcf:
ATOM        15
            1   C8x C    21.2748  -18.6762
            2   C8x C    20.0907  -16.6382
            3   C8x C    24.8047  -16.6252
            4   C8x C    23.6318  -18.6697
            5   C1b C    22.4476  -16.6318
            6   C8y C    21.2710  -17.3154
            7   C8y C    23.6280  -17.3089
            8   C8x C    20.0982  -19.3598
            9   C8x C    18.9141  -17.3219
            10  C8x C    25.9851  -17.3024
            11  C8x C    24.8121  -19.3469
            12  C8y C    18.9178  -18.6827
            13  C8y C    25.9888  -18.6632
            14  N1a N    17.6908  -19.3956
            15  N1a N    27.2002  -19.3583
BOND        16
            1     1   6 2
            2     1   8 1
            3     2   6 1
            4     2   9 2
            5     3   7 2
            6     3  10 1
            7     4   7 1
            8     4  11 2
            9     5   6 1
            10    5   7 1
            11    8  12 2
            12    9  12 1
            13   10  13 2
            14   11  13 1
            15   12  14 1
            16   13  15 1


entry: C14289
name: --- - Dibenzo-18-crown-6
formula: C20H24O6
kcf:
ATOM        26
            1   C8x C    16.4664  -18.6980
            2   C8x C    16.4519  -17.2611
            3   C8x C    28.5999  -18.5744
            4   C8x C    28.6554  -17.1374
            5   C8x C    17.7235  -19.3940
            6   C8x C    17.6945  -16.5395
            7   C8x C    27.3573  -19.2958
            8   C8x C    27.3282  -16.4413
            9   C1x C    21.3664  -21.3783
            10  C1x C    21.2961  -14.4813
            11  C1x C    23.7557  -21.3541
            12  C1x C    23.6853  -14.4570
            13  C1x C    20.1648  -20.7008
            14  C1x C    20.1086  -15.1832
            15  C1x C    24.9432  -20.6522
            16  C1x C    24.8870  -15.1346
            17  C8y C    18.9491  -18.6440
            18  C8y C    18.9350  -17.2645
            19  C8y C    26.1167  -18.5708
            20  C8y C    26.1027  -17.1915
            21  O2x O    22.5540  -20.6765
            22  O2x O    22.4978  -15.1588
            23  O2x O    20.1508  -19.3215
            24  O2x O    20.1226  -16.5626
            25  O2x O    24.9291  -19.2727
            26  O2x O    24.9011  -16.5140
BOND        28
            1     1   2 2
            2     1   5 1
            3     2   6 1
            4     3   4 2
            5     3   7 1
            6     4   8 1
            7     5  17 2
            8     6  18 2
            9     7  19 2
            10    8  20 2
            11    9  13 1
            12    9  21 1
            13   10  14 1
            14   10  22 1
            15   11  15 1
            16   11  21 1
            17   12  16 1
            18   12  22 1
            19   13  23 1
            20   14  24 1
            21   15  25 1
            22   16  26 1
            23   17  18 1
            24   17  23 1
            25   18  24 1
            26   19  20 1
            27   19  25 1
            28   20  26 1


entry: C14290
name: --- - 7-Hydroxyflavanone
formula: C15H12O3
kcf:
ATOM        18
            1   C8x C    27.2413  -15.6157
            2   C8x C    27.2413  -16.9463
            3   C8x C    25.9808  -14.9155
            4   C8x C    26.0508  -17.7166
            5   C8x C    24.7903  -15.6157
            6   C8y C    18.7677  -17.8567
            7   C8x C    20.0282  -17.0864
            8   C8x C    20.0983  -19.9575
            9   C1x C    23.6698  -19.1172
            10  C8y C    24.7903  -17.0864
            11  C8x C    18.7677  -19.2573
            12  C8y C    21.2888  -17.7866
            13  C8y C    21.2888  -19.1872
            14  C5x C    22.4794  -19.8875
            15  C1y C    23.6698  -17.7866
            16  O5x O    22.5494  -21.2181
            17  O2x O    22.4093  -17.0864
            18  O1a O    17.5379  -17.1670
BOND        20
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4  10 2
            6     5  10 1
            7     6   7 2
            8     6  11 1
            9     7  12 1
            10    8  11 2
            11    8  13 1
            12    9  14 1
            13    9  15 1
            14   10  15 1
            15   12  13 2
            16   12  17 1
            17   13  14 1
            18   14  16 2
            19   15  17 1
            20    6  18 1


entry: C14291
name: --- - Carbofuran - 2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate
formula: C12H15NO3
kcf:
ATOM        16
            1   C8y C    20.9409  -16.5382
            2   C8x C    20.9568  -19.3428
            3   C8x C    19.7445  -18.6521
            4   C8x C    19.7365  -17.2497
            5   O7a O    20.9338  -15.1354
            6   C7a C    19.7286  -14.4376
            7   N1b N    18.5163  -15.1354
            8   O7a O    19.7286  -13.0350
            9   C1a C    18.5163  -16.5382
            10  C8y C    22.0982  -18.6384
            11  C8y C    22.1538  -17.2405
            12  O2x O    23.4792  -16.7899
            13  C1z C    24.3151  -17.9137
            14  C1x C    23.5024  -19.0543
            15  C1a C    25.7177  -17.8993
            16  C1a C    24.6837  -19.2660
BOND        17
            1     6   7 1
            2     7   9 1
            3     2   3 2
            4     3   4 1
            5     4   1 2
            6     5   1 1
            7     1  11 1
            8     5   6 1
            9    10  11 2
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  10 1
            14   13  15 1
            15   10   2 1
            16   13  16 1
            17    6   8 2


entry: C14292
name: --- - Dichlorophen - 2,2'-Methylenebis(4-chlorophenol)
formula: C13H10Cl2O2
kcf:
ATOM        17
            1   C8x C    18.8479  -17.1554
            2   C8x C    26.1224  -17.1777
            3   C8x C    18.8435  -18.5554
            4   C8x C    26.1182  -18.5779
            5   C8x C    21.2684  -18.5628
            6   C8x C    23.6932  -18.5703
            7   C8y C    21.2727  -17.1629
            8   C8y C    23.6276  -17.1703
            9   C8y C    20.0625  -16.4592
            10  C8y C    24.9121  -16.4740
            11  C8y C    20.0538  -19.2591
            12  C8y C    24.9036  -19.2741
            13  C1b C    22.4873  -16.4666
            14  O1a O    20.0667  -15.0591
            15  O1a O    24.9165  -15.0741
            16  X   Cl   20.0495  -20.6590
            17  X   Cl   24.8993  -20.6741
BOND        18
            1     1   3 2
            2     1   9 1
            3     2   4 2
            4     2  10 1
            5     3  11 1
            6     4  12 1
            7     5   7 1
            8     5  11 2
            9     6   8 1
            10    6  12 2
            11    7   9 2
            12    7  13 1
            13    8  10 2
            14    8  13 1
            15    9  14 1
            16   10  15 1
            17   11  16 1
            18   12  17 1


entry: C14293
name: --- - 5-Nitro-2-furfuryl methyl ether - NF 45
formula: C6H7NO4
kcf:
ATOM        11
            1   C8y C    22.7140  -14.7387
            2   O2x O    22.2739  -16.0767
            3   C1b C    23.8377  -13.9973
            4   C8x C    21.5730  -13.9105
            5   C8y C    20.8723  -16.0767
            6   O2a O    25.0482  -14.7214
            7   C8x C    20.4377  -14.7387
            8   N2b N    20.0382  -17.2119 #+
            9   C1a C    26.2645  -14.0669
            10  O3a O    18.6424  -17.0671
            11  O0  O    20.6231  -18.5035 #-
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 2
            10    8  11 1
            11    5   7 2


entry: C14294
name: --- - Diphenolic acid - 4,4-Bis(4-hydroxyphenyl)pentanoic acid
formula: C17H18O4
kcf:
ATOM        21
            1   C8x C     9.4037  -12.1875
            2   C8y C     9.3959  -13.5873
            3   C8x C    10.6071  -14.2942
            4   C8x C    11.8192  -13.6012
            5   C8y C    11.8271  -12.2014
            6   C8x C    10.6232  -11.4946
            7   O1a O     8.1799  -14.2809
            8   C1d C    13.0440  -11.5095
            9   C8y C    14.1818  -12.2171
            10  C1a C    11.8229  -10.8042
            11  C1b C    14.2480  -10.7973
            12  C8x C    14.2388  -13.6104
            13  C8x C    15.4463  -14.3182
            14  C8y C    16.6633  -13.6262
            15  C8x C    16.6723  -12.2263
            16  C8x C    15.4645  -11.5187
            17  O1a O    17.8790  -14.3385
            18  C1b C    14.2800   -9.3800
            19  C6a C    15.5079   -8.7075
            20  O6a O    16.7148   -9.4415
            21  O6a O    15.5396   -7.2800
BOND        22
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     8  10 1
            5     4   5 1
            6     8  11 1
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   9 1
            17    5   8 1
            18   14  17 1
            19   11  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 2


entry: C14295
name: --- - Ritipenem acoxil hydrate - Penemac - FC/TA-891
formula: C13H16N2O8S. H2O
kcf:
ATOM        25
            1   C1y C    17.5552  -15.2514
            2   C5x C    17.5552  -16.6456
            3   C1y C    18.9494  -15.2514
            4   N1y N    18.9521  -16.6459
            5   C2y C    20.2782  -17.0773
            6   C2y C    21.0986  -15.9443
            7   S2x S    20.2737  -14.8150
            8   C1c C    16.3416  -14.5482
            9   C1a C    15.1415  -15.2451
            10  C7a C    20.7152  -18.4011
            11  O7a O    22.0749  -18.6830
            12  O7a O    19.6861  -19.4366
            13  O5x O    16.5675  -17.6331
            14  O1a O    16.3428  -13.1541
            15  C1b C    23.2990  -17.9669
            16  O7a O    24.5098  -18.6658
            17  C7a C    25.7204  -17.9669
            18  C1a C    26.9310  -18.6658
            19  O7a O    25.7204  -16.5689
            20  C1b C    22.5078  -15.9398
            21  O7a O    22.8696  -14.5895
            22  C7a C    24.2199  -14.2277
            23  N1a N    24.5818  -12.8774
            24  O7a O    25.2079  -15.2156
            25  O0  O    30.4781  -16.2884
BOND        25
            1     8   9 1
            2     1   2 1
            3     5  10 1
            4     2   4 1
            5    10  11 1
            6     3   1 1
            7    10  12 2
            8     3   4 1
            9     2  13 2
            10    4   5 1
            11    8  14 1 #Up
            12    5   6 2
            13    6   7 1
            14    7   3 1
            15    1   8 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21    6  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 2


entry: C14296
name: --- - Droloxifene - 3-Hydroxytamoxifen
formula: C26H29NO2
kcf:
ATOM        29
            1   C8y C    24.0555  -16.8027
            2   C8x C    24.0555  -18.2073
            3   C8x C    25.2719  -18.9096
            4   C8x C    26.4885  -18.2073
            5   C8y C    26.4885  -16.8027
            6   C8x C    25.2719  -16.1004
            7   C8x C    28.9213  -18.2073
            8   C8y C    28.9213  -16.8027
            9   C2c C    27.7049  -16.1004
            10  C8x C    30.1378  -18.9096
            11  C8y C    31.3542  -18.2073
            12  C8x C    31.3542  -16.8027
            13  C8x C    30.1378  -16.1004
            14  O1a O    22.8391  -16.1004
            15  C2c C    27.7049  -14.6957
            16  C8y C    28.9234  -13.9922
            17  C1b C    26.4905  -13.9946
            18  C1a C    25.2920  -14.6867
            19  C8x C    30.1239  -14.6855
            20  C8x C    31.3404  -13.9833
            21  C8x C    31.3405  -12.5786
            22  C8x C    30.1400  -11.8854
            23  C8x C    28.9235  -12.5875
            24  O2a O    32.5748  -18.9119
            25  C1b C    33.7762  -18.2182
            26  C1b C    34.9665  -18.9053
            27  N1c N    36.1622  -18.2147
            28  C1a C    37.3554  -18.9035
            29  C1a C    36.1622  -16.8030
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     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    1  14 1
            16    9  15 2
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   16  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   16  23 1
            26   11  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1


entry: C14297
name: --- - 4,4'-Dihydroxybiphenyl - 4,4'-Biphenyldiol
formula: C12H10O2
kcf:
ATOM        14
            1   C8x C    17.0100  -19.3200
            2   C8y C    17.0100  -20.7200
            3   C8x C    18.2224  -21.4200
            4   C8x C    19.4349  -20.7200
            5   C8y C    19.4349  -19.3200
            6   C8x C    18.2224  -18.6200
            7   C8y C    20.6660  -18.6090
            8   C8x C    21.8712  -19.3047
            9   C8x C    23.0835  -18.6046
            10  C8y C    23.0835  -17.2046
            11  C8x C    21.8783  -16.5089
            12  C8x C    20.6659  -17.2090
            13  O1a O    15.7976  -21.4200
            14  O1a O    24.3014  -16.5012
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     5   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    2  13 1
            15   10  14 1


entry: C14298
name: --- - Bis(4-hydroxyphenyl)methane - 4,4'-Dihydroxydiphenylmethane
formula: C13H12O2
kcf:
ATOM        15
            1   C8x C    18.8129  -18.4460
            2   C8y C    18.8050  -19.8480
            3   C8x C    20.0181  -20.5560
            4   C8x C    21.2321  -19.8619
            5   C8y C    21.2400  -18.4599
            6   C8x C    20.0342  -17.7520
            7   O1a O    17.5871  -20.5427
            8   C1b C    22.4587  -17.7669
            9   C8y C    23.6684  -18.4757
            10  C8x C    23.6554  -19.8711
            11  C8x C    24.8648  -20.5800
            12  C8y C    26.0837  -19.8869
            13  C8x C    26.0927  -18.4849
            14  C8x C    24.8830  -17.7761
            15  O1a O    27.2931  -20.5958
BOND        16
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     2   7 1
            8     1   2 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14   9 1
            15    5   8 1
            16   12  15 1


entry: C14299
name: --- - Cyanazine
formula: C9H13ClN6
kcf:
ATOM        16
            1   N5x N    21.2044  -18.0931
            2   C8y C    21.2044  -19.4938
            3   N5x N    22.4204  -20.1941
            4   C8y C    23.6292  -19.4938
            5   N5x N    23.6292  -18.0931
            6   C8y C    22.4204  -17.3927
            7   X   Cl   22.4069  -15.9920
            8   N1b N    19.9875  -20.1870
            9   N1b N    24.8335  -20.1941
            10  C1b C    26.0432  -19.4867
            11  C1a C    27.2529  -20.1870
            12  C1d C    18.7707  -19.4867
            13  C1a C    17.5630  -20.1861
            14  C3b C    18.7690  -18.0600
            15  C1a C    17.5378  -18.7773
            16  N3a N    18.7600  -16.6600
BOND        16
            1     6   7 1
            2     1   2 2
            3     2   8 1
            4     2   3 1
            5     4   9 1
            6     3   4 2
            7     9  10 1
            8     4   5 1
            9    10  11 1
            10    5   6 2
            11    8  12 1
            12    6   1 1
            13   12  13 1
            14   12  14 1
            15   12  15 1
            16   14  16 3


entry: C14300
name: --- - Di-n-pentyl phthalate - Diamyl phthalate
formula: C18H26O4
kcf:
ATOM        22
            1   C8x C    17.6023  -17.2786
            2   C8x C    17.6034  -18.6688
            3   C8x C    18.8055  -16.5825
            4   C8x C    18.8078  -19.3630
            5   C8y C    20.0101  -17.2766
            6   C8y C    20.0113  -18.6668
            7   C7a C    21.2135  -16.5806
            8   C7a C    21.2158  -19.3609
            9   O7a O    22.4179  -17.2748
            10  O7a O    22.4190  -18.6649
            11  C1b C    23.6108  -16.5844
            12  C1b C    24.8259  -17.2848
            13  C1b C    23.5923  -19.3407
            14  C1b C    24.7826  -18.6519
            15  O7a O    21.2124  -15.1658
            16  O7a O    21.2167  -20.9351
            17  C1b C    26.0537  -16.5743
            18  C1b C    25.9807  -19.3416
            19  C1b C    27.1939  -18.6393
            20  C1b C    27.2639  -17.2716
            21  C1a C    28.4423  -16.5898
            22  C1a C    28.3733  -19.3184
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15    7  15 2
            16    8  16 2
            17   12  17 1
            18   14  18 1
            19   18  19 1
            20   17  20 1
            21   20  21 1
            22   19  22 1


entry: C14301
name: --- - Dicofol - Kelthane
formula: C14H9Cl5O
kcf:
ATOM        20
            1   C8y C    24.2751  -18.3836
            2   C1d C    23.0630  -17.6809
            3   C8x C    24.2751  -19.7828
            4   C8x C    25.4928  -17.6809
            5   C8y C    21.8510  -18.3776
            6   C1d C    23.0630  -16.2757
            7   C8x C    25.4928  -20.4795
            8   C8x C    26.6991  -18.3836
            9   C8x C    21.8510  -19.7771
            10  C8x C    20.6390  -17.6809
            11  X   Cl   24.2808  -15.5788
            12  X   Cl   21.8510  -15.5788
            13  X   Cl   24.4156  -16.6445
            14  C8y C    26.6991  -19.7828
            15  C8x C    20.6390  -20.4795
            16  C8x C    19.4270  -18.3776
            17  C8y C    19.4270  -19.7771
            18  X   Cl   18.2148  -20.4795
            19  X   Cl   27.9009  -20.4770
            20  O1a O    23.0300  -19.1100
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 2
            15   10  16 1
            16   15  17 1
            17   17  18 1
            18    8  14 2
            19   16  17 2
            20   14  19 1
            21    2  20 1


entry: C14302
name: --- - Dinoseb - 2,4-Dinitro-6-(1-methylpropyl)phenol
formula: C10H12N2O5
kcf:
ATOM        17
            1   C8x C    20.9404  -15.8290
            2   C8x C    22.1310  -17.9301
            3   C8y C    22.1310  -15.1287
            4   C8y C    20.9404  -17.2297
            5   C8y C    23.3216  -17.2297
            6   C8y C    23.3216  -15.8290
            7   C1c C    22.1310  -13.7280
            8   N2b N    19.6798  -17.9301 #+
            9   N2b N    24.5822  -17.9301 #+
            10  O3a O    19.6798  -19.3307
            11  O0  O    24.5822  -19.3307 #-
            12  O0  O    18.4892  -17.2297 #-
            13  O3a O    25.7728  -17.2297
            14  O1a O    24.5822  -15.1287
            15  C1a C    23.3440  -13.0277
            16  C1b C    20.9180  -13.0277
            17  C1a C    19.7219  -13.7184
BOND        17
            1     1   3 2
            2     1   4 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   6 2
            9     5   9 1
            10    6  14 1
            11    8  10 2
            12    8  12 1
            13    9  11 1
            14    9  13 2
            15    7  15 1
            16    7  16 1
            17   16  17 1


entry: C14303
name: --- - Equilenin - 3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one
formula: C18H18O2
kcf:
ATOM        20
            1   C1y C    28.8191  -19.5730
            2   C8y C    27.6649  -20.2360
            3   C1z C    28.8247  -18.2474
            4   C1x C    31.2494  -19.6015
            5   C8y C    26.5163  -19.5558
            6   C8x C    27.6649  -21.5671
            7   C1x C    27.6878  -17.5730
            8   C5x C    29.9847  -17.5958
            9   C1a C    28.8191  -16.7791
            10  C1x C    31.1979  -18.2758
            11  C8y C    25.3563  -20.2245
            12  C1x C    26.5269  -18.2300
            13  C8x C    26.5048  -22.2243
            14  C8y C    25.3508  -21.5557
            15  C8x C    24.2022  -19.5558
            16  C8x C    24.2022  -22.2186
            17  C8x C    22.9845  -20.2245
            18  C8y C    22.9775  -21.5557
            19  O1a O    21.7508  -22.3267
            20  O5x O    29.9852  -16.3337
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  12 1
            19    8  10 1
            20   13  14 1
            21   17  18 1
            22   18  19 1
            23    8  20 2


entry: C14304
name: --- - Furamizole - NF 161
formula: C12H8N4O5
kcf:
ATOM        21
            1   C8y C    18.7199  -16.0632
            2   O2x O    20.1231  -16.0632
            3   C8y C    20.5567  -14.7287
            4   C8x C    19.4215  -13.9039
            5   C8x C    18.2863  -14.7287
            6   N2b N    17.8951  -17.1984 #+
            7   O3a O    16.4814  -17.1903
            8   O0  O    18.4582  -18.4634 #-
            9   C2b C    21.8793  -14.2989
            10  C2c C    22.9260  -15.2413
            11  C8y C    24.2695  -14.8049
            12  C8y C    22.6385  -16.5941
            13  O2x O    25.3981  -15.6248
            14  C8y C    26.5266  -14.8049
            15  N4x N    26.0956  -13.4782
            16  N5x N    24.7007  -13.4781
            17  O2x O    21.3542  -17.1658
            18  C8x C    21.5011  -18.5639
            19  C8x C    22.8762  -18.8562
            20  C8x C    23.5791  -17.6388
            21  N2a N    27.8427  -15.2326
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     6   7 2
            8     6   8 1
            9     3   9 1
            10    9  10 2
            11   10  11 1
            12   10  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 2
            18   12  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   12  20 2
            23   14  21 2


entry: C14305
name: --- - 4-Hexyloxyphenol
formula: C12H18O2
kcf:
ATOM        14
            1   C1a C    28.8846  -16.9548
            2   C8x C    19.2233  -19.8838
            3   C8x C    17.9830  -17.8001
            4   C8x C    20.4263  -19.1677
            5   C8x C    19.1860  -17.0840
            6   C1b C    27.6816  -17.6709
            7   C1b C    26.4599  -16.9871
            8   C1b C    25.2569  -17.7032
            9   C1b C    24.0353  -17.0195
            10  C1b C    22.8323  -17.7355
            11  C8y C    18.0016  -19.1999
            12  C8y C    20.4076  -17.7677
            13  O1a O    16.7986  -19.9160
            14  O2a O    21.6106  -17.0517
BOND        14
            1     1   6 1
            2     2   4 2
            3     2  11 1
            4     3   5 1
            5     3  11 2
            6     4  12 1
            7     5  12 2
            8     6   7 1
            9     7   8 1
            10    8   9 1
            11    9  10 1
            12   10  14 1
            13   11  13 1
            14   12  14 1


entry: C14306
name: --- - Nitrofurylacrylamide - Z-Furan
formula: C7H6N2O4
kcf:
ATOM        13
            1   C5a C    25.3840  -14.6432
            2   C2b C    24.1736  -15.2977
            3   C2b C    22.9632  -14.5737
            4   C8y C    21.8340  -15.3150
            5   O2x O    21.3937  -16.6585
            6   C8x C    20.6872  -14.4868
            7   C8y C    19.9923  -16.6585
            8   C8x C    19.5522  -15.3150
            9   N2b N    19.1640  -17.7994 #+
            10  O3a O    17.7684  -17.6489
            11  O0  O    19.7374  -19.0794 #-
            12  N1a N    26.5142  -15.4227
            13  O5a O    25.3901  -13.2309
BOND        13
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     9  10 2
            10    9  11 1
            11    7   8 2
            12    1  12 1
            13    1  13 2


entry: C14307
name: --- - 11beta-Chloromethylestradiol - Org 4333
formula: C19H25ClO2
kcf:
ATOM        22
            1   C1y C    24.1518  -18.5355
            2   C1y C    23.0097  -19.1915
            3   C1z C    24.1573  -17.2239
            4   C1x C    26.5565  -18.5637
            5   C1y C    21.8733  -18.5185
            6   C1x C    23.0097  -20.5086
            7   C1x C    23.0324  -16.5566
            8   C1y C    25.3051  -16.5792
            9   C1a C    24.1518  -15.7711
            10  C1x C    26.5055  -17.2520
            11  C8y C    20.7255  -19.1801
            12  C1y C    21.8145  -17.2067
            13  C1x C    21.8619  -21.1589
            14  O1a O    25.2995  -14.9857
            15  C8y C    20.7200  -20.4973
            16  C8x C    19.5835  -18.5185
            17  C8x C    19.5835  -21.1532
            18  C8x C    18.3794  -19.1801
            19  C8y C    18.4418  -20.4973
            20  O1a O    17.2183  -21.2448
            21  C1b C    20.6230  -16.4579
            22  X   Cl   19.4382  -17.2211
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    7  12 1
            20    8  10 1
            21   13  15 1
            22   18  19 1
            23   19  20 1
            24   12  21 1 #Up
            25   21  22 1


entry: C14308
name: --- - Methoprene - (E,E)-1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate
formula: C19H34O3
kcf:
ATOM        22
            1   C7a C    27.0324  -16.0093
            2   C2b C    25.7687  -16.6411
            3   C2c C    24.5752  -15.9391
            4   C2b C    23.3818  -16.5709
            5   C2b C    22.1883  -15.8689
            6   C1b C    20.9246  -16.5007
            7   O7a O    27.0324  -14.6052
            8   O7a O    28.2259  -16.7113
            9   C1a C    24.5752  -14.5350
            10  C1c C    29.4895  -16.0093
            11  C1a C    30.6830  -16.7815
            12  C1a C    29.4895  -14.6052
            13  C1c C    19.7311  -15.7987
            14  C1b C    18.4674  -16.4305
            15  C1b C    17.2740  -15.7285
            16  C1b C    16.0103  -16.3603
            17  C1d C    14.8168  -15.6582
            18  C1a C    13.5531  -16.2901
            19  O2a O    14.8168  -17.0623
            20  C1a C    13.6009  -17.7644
            21  C1a C    19.7400  -14.4200
            22  C1a C    14.8400  -14.2800
BOND        21
            1     1   7 2
            2     1   8 1
            3     1   2 1
            4     2   3 2
            5     3   9 1
            6     3   4 1
            7     4   5 2
            8     5   6 1
            9     8  10 1
            10   10  11 1
            11   10  12 1
            12    6  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   19  20 1
            20   13  21 1
            21   17  22 1


entry: C14309
name: --- - 5,6,7,8-Tetrahydro-2-naphthol
formula: C10H12O
kcf:
ATOM        11
            1   C8x C    20.5800  -18.7600
            2   C8x C    21.7700  -19.4600
            3   C8x C    21.7700  -16.6600
            4   C1x C    25.4100  -18.7600
            5   C1x C    25.4100  -17.3600
            6   C1x C    24.2200  -19.4600
            7   C1x C    24.2200  -16.6600
            8   C8y C    20.5800  -17.3600
            9   C8y C    22.9600  -18.7600
            10  C8y C    22.9600  -17.3600
            11  O1a O    19.3900  -16.6600
BOND        12
            1     1   2 1
            2     1   8 2
            3     2   9 2
            4     3   8 1
            5     3  10 2
            6     4   5 1
            7     4   6 1
            8     5   7 1
            9     6   9 1
            10    7  10 1
            11    8  11 1
            12    9  10 1


entry: C14310
name: --- - Picloram - 4-Amino-3,5,6-trichloropyridine-2-carboxylic acid
formula: C6H3Cl3N2O2
kcf:
ATOM        13
            1   C8y C    21.8400  -19.4600
            2   C8y C    23.0300  -18.7600
            3   C8y C    20.6500  -18.7600
            4   C8y C    23.0300  -17.3600
            5   C8y C    20.6500  -17.3600
            6   C6a C    24.2900  -16.6600
            7   N5x N    21.8400  -16.6600
            8   N1a N    21.8400  -20.8600
            9   O6a O    24.2900  -15.2600
            10  O6a O    25.4800  -17.3600
            11  X   Cl   24.2900  -19.4600
            12  X   Cl   19.3900  -19.4600
            13  X   Cl   19.3900  -16.6600
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   8 1
            4     2   4 1
            5     2  11 1
            6     3   5 2
            7     3  12 1
            8     4   6 1
            9     4   7 2
            10    5   7 1
            11    5  13 1
            12    6   9 1
            13    6  10 2


entry: C14311
name: --- - 4-Propylphenol
formula: C9H12O
kcf:
ATOM        10
            1   C1a C    26.4683  -17.0165
            2   C8x C    21.6186  -17.0125
            3   C8x C    22.8293  -19.1135
            4   C8x C    20.3356  -17.7115
            5   C8x C    21.6164  -19.8125
            6   C1b C    25.2553  -17.7155
            7   C1b C    24.0434  -17.0145
            8   C8y C    22.8304  -17.7135
            9   C8y C    20.4045  -19.1114
            10  O1a O    19.1915  -19.8104
BOND        10
            1     1   6 1
            2     2   4 2
            3     2   8 1
            4     3   5 1
            5     3   8 2
            6     4   9 1
            7     5   9 2
            8     6   7 1
            9     7   8 1
            10    9  10 1


