# compounds

entry: C11190
name: --- - Rhodamine 123
formula: C21H17N2O3. Cl
kcf:
ATOM        27
            1   C8x C    14.5921  -16.1375
            2   C8x C    14.5921  -15.3292
            3   C8y C    15.2916  -14.9208
            4   C8y C    15.9870  -15.3292
            5   C8x C    15.9870  -16.1375
            6   C8x C    15.2916  -16.5374
            7   C8x C    13.2082  -13.1292
            8   C8y C    13.2082  -12.3209
            9   C8x C    13.9078  -11.9166
            10  C8x C    13.9078  -13.5333
            11  C8y C    14.6073  -13.1292
            12  C8y C    14.6038  -12.3209
            13  O2x O    15.2998  -11.9135
            14  C8y C    15.3069  -13.5302
            15  C8y C    16.0030  -13.1231
            16  C8y C    15.9955  -12.3169
            17  C8x C    16.6919  -11.9073
            18  C8y C    17.3957  -12.3040
            19  C8x C    17.4032  -13.1102
            20  C8x C    16.7068  -13.5196
            21  C7a C    16.6833  -14.9208
            22  O7a O    17.3833  -15.3334
            23  C1a C    18.0832  -14.9250
            24  N2a N    18.0916  -11.8999 #+
            25  N1a N    12.5000  -11.9207
            26  O7a O    16.6792  -14.1124
            27  X   Cl   20.3458  -11.6500 #-
BOND        29
            1     1   2 1
            2     2   3 2
            3     7   8 1
            4     8   9 2
            5    15  16 1
            6    16  17 2
            7    17  18 1
            8    18  19 1
            9    19  20 2
            10   20  15 1
            11   14   3 1
            12    9  12 1
            13    4  21 1
            14   11  10 1
            15   21  22 1
            16   10   7 2
            17   22  23 1
            18    3   4 1
            19    4   5 2
            20    5   6 1
            21   18  24 2
            22    6   1 2
            23   11  12 2
            24   12  13 1
            25    8  25 1
            26   13  16 1
            27   15  14 2
            28   14  11 1
            29   21  26 2


entry: C11191
name: --- - cis-(Z)-Flupenthixol
formula: C23H25F3N2OS
kcf:
ATOM        30
            1   C8y C     3.9776   -5.6941
            2   C8y C     3.2875   -5.2600
            3   C8y C     3.9776   -6.4788
            4   C8x C     4.6642   -5.2462
            5   C8y C     2.6009   -5.6941
            6   C2b C     3.2841   -4.4436
            7   S2x S     3.2875   -6.9211
            8   C8x C     4.6642   -6.9211
            9   C8y C     5.3612   -5.6941
            10  C8y C     2.6009   -6.4788
            11  C8x C     1.9100   -5.2462
            12  C1b C     3.9879   -4.0268
            13  C8x C     5.3612   -6.4788
            14  C1d C     6.0789   -5.2283
            15  C8x C     1.9591   -6.8997
            16  C8x C     1.2130   -5.6941
            17  C1b C     3.9845   -3.2070
            18  X   F     6.8780   -4.7204
            19  X   F     6.9408   -5.7576
            20  X   F     6.0789   -4.3775
            21  C8x C     1.2130   -6.4263
            22  N1y N     4.6884   -2.7936
            23  C1x C     5.3999   -3.1995
            24  C1x C     4.6780   -1.9773
            25  C1x C     6.1038   -2.7902
            26  C1x C     5.3853   -1.5674
            27  N1y N     6.1003   -1.9738
            28  C1b C     6.7973   -1.5564
            29  C1b C     7.5053   -1.9669
            30  O1a O     8.2099   -1.5529
BOND        33
            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     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   14  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 2
            21   17  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30    7  10 1
            31    9  13 1
            32   16  21 1
            33   26  27 1


entry: C11193
name: --- - R (+)-Propanolol - R-(+)-Propranolol - Dexpropranolol
formula: C16H21NO2
kcf:
ATOM        19
            1   C8x C    19.7690  -19.5092
            2   C8x C    19.7690  -20.9145
            3   C8x C    20.9860  -21.6172
            4   C8y C    22.2031  -20.9145
            5   C8y C    22.2031  -19.5092
            6   C8x C    20.9860  -18.8065
            7   C8x C    23.4201  -21.6172
            8   C8x C    24.6371  -20.9145
            9   C8x C    24.6371  -19.5092
            10  C8y C    23.4201  -18.8065
            11  O2a O    23.4201  -17.4012
            12  C1b C    24.6392  -16.6974
            13  C1c C    25.8403  -17.3910
            14  C1b C    27.0316  -16.7032
            15  N1b N    28.2276  -17.3940
            16  C1c C    29.4215  -16.7047
            17  C1a C    30.6162  -17.3947
            18  C1a C    29.4217  -15.2934
            19  O1a O    25.8400  -18.7600
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 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
            20   13  19 1 #Up


entry: C11194
name: --- - Morfamquat
formula: C26H36N4O4. 2Cl
kcf:
ATOM        36
            1   N5y N     2.0625  -12.9333 #+
            2   C8x C     2.4964  -13.6417
            3   C8x C     3.3269  -13.6207
            4   C8y C     3.7197  -12.8934
            5   C8x C     3.2899  -12.1851
            6   C8x C     2.4630  -12.2040
            7   O2x O    -1.6608  -12.2142
            8   C1x C    -1.2496  -12.9335
            9   C1y C    -0.4189  -12.9342
            10  N1y N    -0.0031  -12.2176
            11  C1y C    -0.4184  -11.4982
            12  C1x C    -1.2455  -11.4954
            13  C1a C     0.0000  -10.7806
            14  C1a C    -0.0084  -13.6500
            15  C5a C     0.8250  -12.2167
            16  O5a O     1.2333  -11.4958
            17  C1b C     1.2333  -12.9333
            18  C8y C     4.5500  -12.8916
            19  C8x C     4.9625  -13.6068
            20  C8x C     5.7887  -13.6050
            21  N5y N     6.2023  -12.8880 #+
            22  C8x C     5.7855  -12.1730
            23  C8x C     4.9594  -12.1748
            24  C1b C     7.0314  -12.8862
            25  C5a C     7.4375  -12.1625
            26  O5a O     7.0167  -11.4417
            27  N1y N     8.2667  -12.1625
            28  C1y C     8.6834  -12.8811
            29  C1x C     9.5125  -12.8811
            30  O2x O     9.9250  -12.1625
            31  C1x C     9.5125  -11.4439
            32  C1y C     8.6834  -11.4439
            33  C1a C     8.2583  -10.7208
            34  C1a C     8.2625  -13.5958
            35  X   Cl    1.6792  -15.0041 #-
            36  X   Cl    6.0167  -15.1291 #-
BOND        37
            1    15  17 1
            2    17   1 1
            3     4  18 1
            4     1   2 1
            5     2   3 2
            6     3   4 1
            7     7   8 1
            8     8   9 1
            9    18  19 1
            10   19  20 2
            11   20  21 1
            12   21  22 2
            13   22  23 1
            14   23  18 2
            15    9  10 1
            16   21  24 1
            17   10  11 1
            18   24  25 1
            19   11  12 1
            20   25  26 2
            21   12   7 1
            22   25  27 1
            23    4   5 2
            24   11  13 1
            25    5   6 1
            26    9  14 1
            27    6   1 2
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  27 1
            34   10  15 1
            35   32  33 1
            36   28  34 1
            37   15  16 2


entry: C11195
name: --- - Mitoxantrone
formula: C22H28N4O6
kcf:
ATOM        32
            1   C8x C    18.3866  -16.2805
            2   C8x C    18.3866  -17.6802
            3   C8y C    19.6028  -18.3837
            4   C8y C    19.6028  -15.5841
            5   C8y C    20.8119  -16.2805
            6   C8y C    20.8060  -17.6802
            7   C5x C    22.0163  -18.3888
            8   C5x C    22.0281  -15.5891
            9   C8y C    23.2313  -16.2908
            10  C8y C    23.2654  -17.6868
            11  C8y C    24.4692  -18.3994
            12  C8x C    25.6857  -17.7086
            13  C8x C    25.7217  -16.3126
            14  C8y C    24.4477  -15.6070
            15  O1a O    19.5895  -14.1841
            16  O5x O    22.0164  -14.1841
            17  N1b N    24.4130  -14.2052
            18  O1a O    19.5895  -19.7837
            19  O5x O    22.0491  -19.7837
            20  N1b N    24.5319  -19.7977
            21  C1b C    25.6930  -13.4946
            22  C1b C    26.9029  -14.1981
            23  N1b N    28.1128  -13.4875
            24  C1b C    29.3228  -14.1910
            25  C1b C    30.5327  -13.4807
            26  O1a O    31.7427  -14.1841
            27  C1b C    25.6720  -20.4942
            28  C1b C    26.8818  -19.7906
            29  N1b N    28.0917  -20.4871
            30  C1b C    29.3018  -19.7837
            31  C1b C    30.5116  -20.4801
            32  O1a O    31.7216  -19.7766
BOND        34
            1     4  15 1
            2     6   7 1
            3     8  16 2
            4     7  10 1
            5    14  17 1
            6     9   8 1
            7     3  18 1
            8     8   5 1
            9     7  19 2
            10    5   4 2
            11   11  20 1
            12    4   1 1
            13   17  21 1
            14   21  22 1
            15    1   2 2
            16   22  23 1
            17    2   3 1
            18   23  24 1
            19    3   6 2
            20   24  25 1
            21    9  10 2
            22   25  26 1
            23   10  11 1
            24   20  27 1
            25   11  12 2
            26   27  28 1
            27   12  13 1
            28   28  29 1
            29   13  14 2
            30   29  30 1
            31   14   9 1
            32   30  31 1
            33    5   6 1
            34   31  32 1


entry: C11196
name: --- - Methomyl
formula: C5H10N2O2S
kcf:
ATOM        10
            1   N1b N     0.6750   -6.6333
            2   C7a C     1.3875   -6.2167
            3   O7a O     1.3833   -5.3917
            4   O7a O     2.1000   -6.6292
            5   N2b N     2.8125   -6.2125
            6   C2c C     3.5250   -6.6250
            7   C1a C     3.5208   -7.4500
            8   S2a S     4.2375   -6.2083
            9   C1a C     4.9500   -6.6208
            10  C1a C    -0.0417   -6.2208
BOND        9
            1     2   3 2
            2     5   6 2
            3     1   2 1
            4     6   7 1
            5     2   4 1
            6     6   8 1
            7     8   9 1
            8     4   5 1
            9     1  10 1


entry: C11198
name: --- - Melitten - Melittin
formula: C131H229N39O31
kcf:
ATOM        201
            1   C1y C    10.3042  -20.0292
            2   C1x C    10.3042  -20.8542
            3   C1x C    11.7324  -20.8542
            4   C1x C    11.7324  -20.0292
            5   N1y N    11.0204  -19.6167
            6   N1b N     8.8792  -20.0333
            7   C5a C     9.5917  -19.6167
            8   O5a O     9.5875  -18.7917
            9   C5a C    11.0125  -18.7917
            10  O5a O    10.2958  -18.3792
            11  C1c C    11.7250  -18.3750
            12  C1b C    12.4375  -18.7875
            13  C1c C    13.1500  -18.3708
            14  C1a C    13.8625  -18.7833
            15  C1a C    13.1458  -17.5458
            16  N1b N    11.7208  -17.5500
            17  C5a C    11.0042  -17.1375
            18  O5a O    10.2875  -17.5458
            19  C1b C    11.0000  -16.3125
            20  N1b N    10.2833  -15.9000
            21  C5a C    10.2792  -15.0750
            22  O5a O     9.5625  -14.6625
            23  C1c C    10.9917  -14.6583
            24  C1c C    11.7042  -15.0708
            25  O1a O    11.7000  -15.8958
            26  C1a C    12.4199  -14.6606
            27  N1b N    10.9875  -13.8333
            28  C5a C    10.2708  -13.4208
            29  O5a O     9.5542  -13.8292
            30  C1c C    10.2667  -12.5958
            31  C1c C    10.9792  -12.1792
            32  N1b N     9.5500  -12.1833
            33  O1a O    10.9750  -11.3542
            34  C1a C    11.6917  -12.5917
            35  C5a C     9.5458  -11.3583
            36  O5a O    10.2583  -10.9417
            37  C1c C     8.8292  -10.9458
            38  C1b C     8.1125  -11.3542
            39  C1c C     7.3958  -10.9417
            40  C1a C     7.3917  -10.1167
            41  C1a C     6.6792  -11.3500
            42  N1b N     8.8250  -10.1208
            43  C5a C     9.5375   -9.7042
            44  O5a O    10.2500  -10.1167
            45  C1c C     9.5333   -8.8792
            46  C1c C     8.8167   -8.4667
            47  C1a C     8.1000   -8.8750
            48  C1a C     8.8125   -7.6417
            49  N1b N    10.2458   -8.4625
            50  C5a C    10.9583   -8.8750
            51  O5a O    10.9542   -9.7000
            52  C1c C    11.6708   -8.4583
            53  C1b C    12.3833   -8.8708
            54  C1b C    13.0958   -8.4542
            55  C1b C    13.8083   -8.8667
            56  C1b C    14.5208   -8.4500
            57  N1a N    15.2333   -8.8625
            58  N1b N    11.6667   -7.6333
            59  C5a C    12.3792   -7.2167
            60  O5a O    13.0917   -7.6292
            61  C1c C    12.3750   -6.3917
            62  C1b C    11.6583   -5.9792
            63  N1b N    13.0875   -5.9750
            64  C1c C    10.9417   -6.3875
            65  C1a C    10.9375   -7.2125
            66  C1a C    10.2250   -5.9750
            67  C5a C    13.8000   -6.3875
            68  O5a O    13.7958   -7.2125
            69  C1c C    14.5125   -5.9708
            70  C1c C    15.2250   -6.3833
            71  C1a C    15.2208   -7.2083
            72  C1a C    15.9375   -5.9667
            73  N1b N    14.5083   -5.1458
            74  C5a C    13.7917   -4.7333
            75  O5a O    13.0750   -5.1417
            76  C1c C    13.7875   -3.9083
            77  C1a C    14.5000   -3.4917
            78  N1b N    13.0708   -3.4958
            79  C5a C    12.3542   -3.9042
            80  O5a O    12.3500   -4.7292
            81  C1b C    11.6375   -3.4917
            82  N1b N    10.9208   -3.9000
            83  C5a C    10.2042   -3.4875
            84  O5a O    10.2000   -2.6625
            85  C1c C     9.4875   -3.8958
            86  C1c C     9.4833   -4.7208
            87  C1a C    10.1958   -5.1333
            88  C1b C     8.7667   -5.1292
            89  C1a C     8.0500   -4.7167
            90  N1b N     8.7708   -3.4833
            91  C5a C     8.7667   -2.6583
            92  O5a O     9.4792   -2.2417
            93  C1b C     8.0500   -2.2458
            94  N1a N     7.3333   -2.6542
            95  N1b N     0.2167  -19.6417
            96  C5a C     1.0417  -19.6417
            97  C8x C    -1.1866  -18.8457
            98  C8y C    -1.1842  -18.0207
            99  C8y C    -2.6082  -18.0165
            100 C8y C    -2.6106  -18.8415
            101 N4x N    -1.8957  -19.2602
            102 C8x C    -4.0375  -18.0167
            103 C8x C    -4.0375  -18.8417
            104 C8x C    -3.3213  -19.2542
            105 C8x C    -3.3213  -17.6042
            106 C1b C    -0.4750  -17.6000
            107 C1c C     0.2375  -18.0125
            108 C5a C     0.9500  -17.5958
            109 N1b N     0.9458  -16.7708
            110 O5a O     1.6625  -18.0083
            111 C1c C     1.6583  -16.3542
            112 C1c C     2.3708  -16.7667
            113 C1a C     2.3667  -17.5917
            114 C1b C     3.0833  -16.3500
            115 C1a C     3.7958  -16.7625
            116 C5a C     1.6542  -15.5292
            117 O5a O     0.9375  -15.1167
            118 N1b N     2.3667  -15.1125
            119 C1c C     2.3625  -14.2875
            120 C1b C     1.6458  -13.8750
            121 C1b C     0.9292  -14.2833
            122 C1b C     0.2125  -13.8708
            123 C1b C    -0.5042  -14.2792
            124 N1a N    -1.2208  -13.8667
            125 C5a C     3.0750  -13.8708
            126 O5a O     3.7875  -14.2833
            127 N1b N     3.0708  -13.0458
            128 C1c C     3.7833  -12.6292
            129 C5a C     3.7792  -11.8042
            130 O5a O     4.4917  -11.3875
            131 C1b C     4.4958  -13.0417
            132 C1b C     5.2083  -12.6250
            133 C1b C     5.9208  -13.0375
            134 N1b N     6.6333  -12.6208
            135 C2c C     7.3458  -13.0333
            136 N2a N     7.3417  -13.8583
            137 N1a N     8.0583  -12.6167
            138 N1b N     3.0625  -11.3917
            139 C1c C     2.3458  -11.8000
            140 C1b C     2.3417  -12.6250
            141 C1b C     1.6250  -13.0333
            142 C1b C     0.9083  -12.6208
            143 C1b C     0.1917  -13.0292
            144 C5a C     1.6292  -11.3875
            145 N1b N     0.9125  -11.7958
            146 C1c C     0.1958  -11.3833
            147 C1b C    -0.5208  -11.7917
            148 O5a O     1.6250  -10.5625
            149 C5a C     0.1917  -10.5583
            150 O5a O     1.0167  -10.5583
            151 N1b N     0.1875   -9.7333
            152 C1c C    -0.5292   -9.3208
            153 C1b C    -1.2458   -9.7292
            154 C1b C    -1.9579   -9.3126
            155 C5a C    -2.6750   -9.7208
            156 O5a O    -2.6792  -10.5458
            157 N1a N    -3.3917   -9.3083
            158 C1b C    -1.2375  -11.3792
            159 C1b C    -1.9542  -11.7875
            160 N1b N    -2.6708  -11.3750
            161 C2c C    -3.3875  -11.7833
            162 N1a N    -4.1042  -11.3708
            163 N2a N    -3.3917  -12.6083
            164 C5a C    -0.5375   -7.6708
            165 O5a O     1.0375  -18.8167
            166 C1c C     1.7542  -20.0542
            167 C1b C     1.7500  -20.8792
            168 O1a O     1.0333  -21.2875
            169 N1b N     2.4667  -19.6375
            170 C5a C     3.1792  -20.0500
            171 O5a O     3.1750  -20.8750
            172 C1c C     3.8917  -19.6333
            173 C1c C     3.8875  -18.8083
            174 C1a C     3.1708  -18.3958
            175 C1b C     4.6000  -18.3917
            176 C1a C     4.5958  -17.5667
            177 N1b N     4.6042  -20.0458
            178 C5a C     5.3167  -19.6292
            179 O5a O     5.3125  -18.8042
            180 C1c C     6.0292  -20.0417
            181 C1b C     6.0250  -20.8667
            182 C1c C     5.3083  -21.2750
            183 C1a C     5.3042  -22.1000
            184 C1a C     4.5917  -20.8625
            185 N1b N     6.7417  -19.6250
            186 C5a C     7.4542  -20.0375
            187 C1c C     8.1667  -19.6208
            188 O5a O     7.4500  -20.8625
            189 C1a C     8.1625  -18.7958
            190 N1a N    -0.5250  -12.6167
            191 O5a O     0.1750   -7.2542
            192 N1b N    -1.2542   -7.2583
            193 C1c C    -1.9708   -7.6667
            194 C5a C    -1.9750   -8.4917
            195 O5a O    -2.6917   -8.9000
            196 N1a N    -1.2625   -8.9042
            197 C1b C    -2.6875   -7.2542
            198 C1b C    -3.4042   -7.6625
            199 C5a C    -4.1208   -7.2500
            200 O5a O    -4.1250   -6.4250
            201 N1a N    -4.8375   -7.6583
BOND        203
            1    98  99 1
            2    24  25 1
            3    50  51 2
            4     1   2 1
            5    50  52 1
            6   102 103 2
            7   103 104 1
            8   104 100 2
            9    99 105 2
            10  105 102 1
            11   24  26 1
            12   98 106 1
            13   52  53 1
            14  106 107 1
            15   12  13 1
            16  107 108 1
            17   53  54 1
            18  108 109 1
            19   23  27 1
            20  108 110 2
            21   54  55 1
            22  109 111 1
            23    6   7 1
            24  111 112 1
            25   55  56 1
            26  112 113 1
            27   27  28 1
            28  112 114 1
            29   56  57 1
            30  114 115 1
            31   13  14 1
            32  111 116 1
            33   52  58 1
            34  116 117 2
            35   28  29 2
            36  116 118 1
            37   58  59 1
            38  118 119 1
            39    3   4 1
            40  119 120 1
            41   59  60 2
            42  120 121 1
            43   28  30 1
            44  121 122 1
            45   59  61 1
            46  122 123 1
            47   13  15 1
            48  123 124 1
            49   61  62 1
            50  119 125 1
            51   30  31 1
            52  125 126 2
            53   61  63 1
            54  125 127 1
            55    7   8 2
            56  127 128 1
            57   62  64 1
            58  128 129 1
            59   30  32 1
            60  129 130 2
            61   64  65 1
            62  128 131 1
            63   11  16 1
            64  131 132 1
            65   64  66 1
            66  132 133 1
            67   31  33 1
            68  133 134 1
            69   63  67 1
            70  134 135 1
            71    7   1 1
            72  135 136 2
            73   67  68 2
            74  135 137 1
            75   31  34 1
            76  129 138 1
            77   67  69 1
            78  138 139 1
            79   16  17 1
            80  139 140 1
            81   69  70 1
            82  140 141 1
            83   32  35 1
            84  141 142 1
            85   70  71 1
            86  142 143 1
            87    4   5 1
            88  139 144 1
            89   70  72 1
            90  144 145 1
            91   35  36 2
            92  145 146 1
            93   69  73 1
            94  146 147 1
            95   17  18 2
            96  144 148 2
            97   73  74 1
            98  146 149 1
            99   35  37 1
            100 149 150 2
            101  74  75 2
            102 149 151 1
            103   5   9 1
            104 151 152 1
            105  74  76 1
            106 152 153 1
            107  37  38 1
            108 153 154 1
            109  76  77 1
            110 154 155 1
            111  17  19 1
            112 155 156 2
            113  76  78 1
            114 155 157 1
            115  38  39 1
            116 147 158 1
            117  78  79 1
            118 158 159 1
            119   5   1 1
            120 159 160 1
            121  79  80 2
            122 160 161 1
            123  39  40 1
            124 161 162 1
            125  79  81 1
            126 161 163 2
            127  19  20 1
            128 152 164 1
            129 107  95 1
            130  81  82 1
            131  96 165 2
            132  39  41 1
            133  96 166 1
            134  82  83 1
            135 166 167 1
            136   9  10 2
            137 167 168 1
            138  83  84 2
            139 166 169 1
            140  37  42 1
            141 169 170 1
            142  83  85 1
            143 170 171 2
            144  20  21 1
            145 170 172 1
            146  85  86 1
            147 172 173 1
            148  42  43 1
            149 173 174 1
            150  86  87 1
            151 173 175 1
            152   2   3 1
            153 175 176 1
            154  86  88 1
            155 172 177 1
            156  43  44 2
            157 177 178 1
            158  88  89 1
            159 178 179 2
            160  21  22 2
            161 178 180 1
            162  85  90 1
            163 180 181 1
            164  43  45 1
            165 181 182 1
            166  90  91 1
            167 182 183 1
            168   9  11 1
            169 182 184 1
            170  91  92 2
            171 180 185 1
            172  45  46 1
            173 185 186 1
            174  91  93 1
            175 186 187 1
            176 187   6 1
            177  21  23 1
            178 186 188 2
            179  93  94 1
            180 187 189 1
            181  46  47 1
            182 143 190 1
            183 164 191 2
            184  95  96 1
            185 164 192 1
            186  97  98 2
            187 192 193 1
            188  46  48 1
            189 193 194 1
            190  23  24 1
            191 194 195 2
            192  45  49 1
            193 194 196 1
            194  11  12 1
            195 193 197 1
            196  49  50 1
            197 197 198 1
            198  99 100 1
            199 198 199 1
            200 100 101 1
            201 199 200 2
            202 101  97 1
            203 199 201 1


entry: C11199
name: --- - Cefpirome - HR 810
formula: C21H21N7O5S2
kcf:
ATOM        35
            1   C1y C    25.8594  -15.1667
            2   N1y N    25.8594  -16.5653
            3   C2y C    27.0481  -17.2646
            4   C2y C    28.2371  -16.5653
            5   C1x C    28.2371  -15.1667
            6   S2x S    27.0481  -14.4674
            7   C1y C    24.4606  -15.1667
            8   C5x C    24.4606  -16.5653
            9   N1b N    23.2019  -14.4674
            10  C5a C    22.0132  -15.1667
            11  O5a O    22.0132  -16.5653
            12  O5x O    23.2019  -17.2646
            13  C2c C    20.8242  -14.4674
            14  C1b C    29.4958  -17.2646
            15  C8y C    19.5655  -15.1667
            16  N5y N    30.6847  -16.5653 #+
            17  N5x N    18.5165  -14.3274
            18  S2x S    17.3277  -15.0968
            19  C8y C    17.7473  -16.4953
            20  N5x N    19.1458  -16.4953
            21  N2b N    20.8242  -13.0686
            22  O2a O    19.6354  -12.3693
            23  C1a C    18.4465  -12.9986
            24  C6a C    27.0481  -18.6633
            25  O0  O    28.2371  -19.3627 #-
            26  O6a O    25.7894  -19.3627
            27  N1a N    16.9081  -17.6142
            28  C8x C    31.9000  -17.2670
            29  C8x C    33.1153  -16.5653
            30  C8x C    33.1153  -15.1620
            31  C8y C    31.9000  -14.4603
            32  C8y C    30.6847  -15.1620
            33  C1x C    31.6082  -13.0877
            34  C1x C    30.2126  -12.9410
            35  C1x C    29.6418  -14.2230
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24   21  22 1
            25   22  23 1
            26    3  24 1
            27   24  25 1
            28   24  26 2
            29   19  27 1
            30   16  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   16  32 1
            36   31  33 1
            37   33  34 1
            38   34  35 1
            39   32  35 1


entry: C11200
name: --- - Lenacil
formula: C13H18N2O2
kcf:
ATOM        17
            1   C8y C    17.3009  -14.8698
            2   C8y C    17.3057  -15.6991
            3   C1x C    18.0989  -15.9488
            4   C1x C    18.5836  -15.2751
            5   C1x C    18.0876  -14.6085
            6   C8y C    16.5964  -14.4453
            7   N4x N    16.5870  -16.1078
            8   C8y C    15.8780  -15.6782
            9   N4y N    15.8973  -14.8492
            10  O5x O    16.6156  -13.6163
            11  O5x O    15.1538  -16.0860
            12  C1y C    15.1840  -14.4323
            13  C1x C    15.1925  -13.6032
            14  C1x C    14.4781  -13.1792
            15  C1x C    13.7553  -13.5886
            16  C1x C    13.7468  -14.4177
            17  C1x C    14.4612  -14.8375
BOND        19
            1     1   6 1
            2     6   9 1
            3     2   7 1
            4     7   8 1
            5     8   9 1
            6     6  10 2
            7     8  11 2
            8     1   2 2
            9     2   3 1
            10    3   4 1
            11    4   5 1
            12    5   1 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  12 1
            19    9  12 1


entry: C11201
name: --- - Isometamidium chloride
formula: C28H26N7. Cl
kcf:
ATOM        36
            1   X   Cl   19.0042  -14.7999 #-
            2   N2b N    13.5380  -14.5060
            3   C8x C    13.5389  -16.1634
            4   C8y C    12.8230  -15.7450
            5   C8x C    12.1034  -16.1588
            6   C8x C    12.0982  -16.9854
            7   C8x C    12.8141  -17.4037
            8   C8y C    13.5352  -16.9956
            9   N2b N    12.8204  -14.9202
            10  C2c C    14.2600  -17.4142
            11  N2a N    14.9775  -17.0071
            12  N1a N    14.2604  -18.2426
            13  N1b N    13.5351  -13.6809
            14  C8x C    14.9726  -12.0187
            15  C8x C    14.2538  -12.4350
            16  C8y C    14.2543  -13.2657
            17  C8x C    14.9715  -13.6763
            18  C8y C    15.6920  -12.4372
            19  C8y C    15.6869  -13.2642
            20  C8y C    16.4010  -13.6801
            21  N5y N    17.1163  -13.2730 #+
            22  C8y C    16.4113  -12.0260
            23  C8y C    17.1169  -12.4467
            24  C8x C    17.8347  -12.0397
            25  C8y C    17.8426  -11.2162
            26  C8x C    17.1370  -10.7997
            27  C8x C    16.4193  -11.2024
            28  N1a N    18.5619  -10.8043
            29  C1b C    17.8451  -13.6851
            30  C1a C    18.5653  -13.2753
            31  C8y C    16.4090  -14.5090
            32  C8x C    15.6984  -14.9301
            33  C8x C    15.7063  -15.7591
            34  C8x C    16.4287  -16.1646
            35  C8x C    17.1432  -15.7454
            36  C8x C    17.1353  -14.9164
BOND        39
            1     8   3 1
            2     2   9 2
            3     9   4 1
            4     8  10 1
            5    10  11 2
            6    10  12 1
            7     3   4 2
            8     4   5 1
            9     5   6 2
            10    6   7 1
            11    7   8 2
            12   22  18 1
            13   14  15 2
            14   15  16 1
            15   22  23 2
            16   23  24 1
            17   24  25 2
            18   25  26 1
            19   26  27 2
            20   27  22 1
            21   16  17 2
            22   25  28 1
            23   17  19 1
            24   21  29 1
            25   18  14 1
            26   29  30 1
            27   20  31 1
            28   18  19 2
            29   19  20 1
            30   20  21 2
            31   21  23 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   36  31 1
            38   16  13 1
            39   13   2 1


entry: C11202
name: --- - Cefclidin
formula: C21H26N8O6S2
kcf:
ATOM        37
            1   C1z C    19.9171  -13.3945
            2   C5a C    20.6399  -12.9819
            3   N1a N    21.3585  -13.3945
            4   O5a O    20.6399  -12.1486
            5   N1y N    15.5708  -14.1999
            6   C1y C    15.5742  -13.3667
            7   C2y C    16.2902  -14.6220
            8   C5x C    14.7376  -14.2033
            9   C1y C    14.7376  -13.3667
            10  S2x S    16.3005  -12.9514
            11  C2y C    17.0124  -14.2068
            12  C6a C    16.2867  -15.4586
            13  O5x O    14.1466  -14.7978
            14  N1b N    14.1466  -12.7755
            15  C1x C    17.0158  -13.3736
            16  C1b C    17.7352  -14.6323
            17  O6a O    17.0089  -15.8801
            18  O0  O    15.4064  -16.0482 #-
            19  C5a C    13.3375  -12.9935
            20  C2c C    12.7430  -12.3948
            21  O5a O    13.1195  -13.8026
            22  C8y C    11.9270  -12.6094
            23  N2b N    12.9540  -11.5900
            24  N5x N    11.3359  -12.0182
            25  N5x N    11.5462  -13.3598
            26  O2a O    13.7589  -11.3720
            27  C8y C    10.5855  -12.4025
            28  S2x S    10.7165  -13.2246
            29  C1a C    14.4852  -11.7900
            30  N2y N    18.4652  -14.2169 #+
            31  C1x C    19.1791  -14.6455
            32  C1x C    19.9133  -14.2300
            33  C1x C    19.1915  -12.9705
            34  C1x C    18.4697  -13.3819
            35  C1x C    19.2326  -14.0675
            36  C1x C    19.4027  -13.6001
            37  N1a N     9.8546  -12.0279
BOND        41
            1     1   2 1
            2     2   4 2
            3     2   3 1
            4    10  15 1
            5    11  16 1
            6    12  17 2
            7    12  18 1
            8    14  19 1
            9    19  20 1
            10   19  21 2
            11   20  22 1
            12   20  23 2
            13   22  24 1
            14   22  25 2
            15   23  26 1
            16   24  27 2
            17   25  28 1
            18   26  29 1
            19    8   9 1
            20   11  15 1
            21   27  28 1
            22   16  30 1
            23    5   6 1
            24    5   7 1
            25    5   8 1
            26    6   9 1
            27   30  31 1
            28   31  32 1
            29   32   1 1
            30    1  33 1
            31   33  34 1
            32   34  30 1
            33    6  10 1
            34    7  11 2
            35   30  35 1
            36    7  12 1
            37   35  36 1
            38    8  13 2
            39   36   1 1
            40    9  14 1 #Up
            41   27  37 1


entry: C11203
name: --- - Cefozopran - SCE 2787
formula: C19H17N9O5S2
kcf:
ATOM        35
            1   C1y C    27.3912  -15.2704
            2   N1y N    27.3912  -16.6657
            3   C2y C    28.5771  -17.3634
            4   C2y C    29.7632  -16.6657
            5   C1x C    29.7632  -15.2704
            6   S2x S    28.5771  -14.5727
            7   C1y C    25.9958  -15.2704
            8   C5x C    25.9958  -16.6657
            9   N1b N    24.7400  -14.5727
            10  C5a C    23.5541  -15.2704
            11  O5a O    23.5541  -16.6657
            12  O5x O    24.7400  -17.3634
            13  C2c C    22.3680  -14.5727
            14  C1b C    31.0190  -17.3634
            15  C8y C    21.1122  -15.2704
            16  N5y N    32.2051  -16.6657 #+
            17  N5x N    20.0657  -14.4331
            18  S2x S    18.8797  -15.2006
            19  C8y C    19.2983  -16.5959
            20  N5x N    20.6935  -16.5959
            21  N2b N    22.3680  -13.1773
            22  O2a O    21.1819  -12.4797
            23  C1a C    19.9958  -13.1075
            24  C6a C    28.5771  -18.7587
            25  O0  O    29.7632  -19.4564 #-
            26  O6a O    27.3214  -19.4564
            27  N1a N    18.4611  -17.7121
            28  C8y C    33.3511  -17.4660
            29  N4y N    34.4675  -16.6261
            30  C8x C    34.0137  -15.3048
            31  C8x C    32.6168  -15.3281
            32  C8x C    33.3511  -18.8610
            33  C8x C    34.5474  -19.5525
            34  C8x C    35.7869  -18.8379
            35  N5x N    35.7869  -17.4429
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24   21  22 1
            25   22  23 1
            26    3  24 1
            27   24  25 1
            28   24  26 2
            29   19  27 1
            30   16  28 2
            31   28  29 1
            32   29  30 1
            33   30  31 2
            34   16  31 1
            35   28  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   35  29 1


entry: C11205
name: --- - Hexadimethrine bromide - Polybrene
formula: ((C10H24N2)mod. (C3H6Br2)mod)n
kcf:
ATOM        17
            1   N1c N    -0.7834  -11.9625
            2   C1b C    -0.0667  -12.3750
            3   C1b C     0.6500  -11.9583
            4   C1b C     1.3625  -12.3708
            5   C1b C     2.0791  -11.9541
            6   C1b C     2.7958  -12.3666
            7   C1b C     3.5125  -11.9500
            8   N1c N     4.2291  -12.3625
            9   C1a C     4.9458  -11.9458
            10  C1a C     4.2250  -13.1917
            11  C1a C    -0.7875  -11.1334
            12  C1a C    -1.5041  -12.3708
            13  X   Br    7.5167  -12.2958
            14  C1b C     8.2333  -11.8792
            15  C1b C     8.9500  -12.2917
            16  C1b C     9.6667  -11.8750
            17  X   Br   10.3792  -12.2875
BOND        15
            1     3   4 1
            2     8  10 1
            3     1  11 1
            4     4   5 1
            5     1  12 1
            6     1   2 1
            7     5   6 1
            8     6   7 1
            9     2   3 1
            10    7   8 1
            11    8   9 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1


entry: C11206
name: --- - p-Methylaminophenol sulfate
formula: (C7H9NO)2. H2SO4
kcf:
ATOM        23
            1   C8x C    -0.0333   -3.4625
            2   C8x C    -0.0333   -4.2875
            3   C8y C     0.6829   -4.7000
            4   C8x C     1.3949   -4.2875
            5   C8x C     1.3949   -3.4625
            6   C8y C     0.6829   -3.0500
            7   O1a O     0.6750   -2.2250
            8   N1b N     0.6750   -5.5250
            9   C1a C     1.3875   -5.9375
            10  C8x C     3.8500   -3.5042
            11  C8x C     3.8500   -4.3292
            12  C8y C     4.5662   -4.7417
            13  C8x C     5.2782   -4.3292
            14  C8x C     5.2782   -3.5042
            15  C8y C     4.5662   -3.0917
            16  O1a O     4.5583   -2.2667
            17  N1b N     4.5583   -5.5667
            18  C1a C     5.2708   -5.9792
            19  S4a S     8.7708   -4.0875
            20  O3c O     8.7667   -3.2625
            21  O3c O     7.9458   -4.0875
            22  O1d O     9.5958   -4.0875
            23  O1d O     8.7667   -4.9125
BOND        22
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   1 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  10 1
            11   15  16 1
            12    6   7 1
            13   12  17 1
            14   17  18 1
            15    3   8 1
            16   19  20 2
            17    8   9 1
            18   19  21 2
            19    1   2 2
            20   19  22 1
            21    2   3 1
            22   19  23 1


entry: C11207
name: --- - Fenapanil - Phenapronil
formula: C16H19N3
kcf:
ATOM        19
            1   N4y N     5.6167   -8.8958
            2   C8x C     5.5988   -8.0709
            3   C8x C     6.3828   -7.8012
            4   N5x N     6.8796   -8.4599
            5   C8x C     6.4049   -9.1396
            6   C8x C     5.6042  -11.3708
            7   C8x C     5.6042  -12.1958
            8   C8x C     4.8880  -12.6083
            9   C8x C     4.1760  -12.1958
            10  C8x C     4.1760  -11.3708
            11  C8y C     4.8880  -10.9583
            12  C1d C     4.8958  -10.1333
            13  C3b C     4.0708  -10.1333
            14  C1b C     4.9000   -9.3083
            15  C1b C     5.7208  -10.1333
            16  C1b C     6.1375  -10.8458
            17  C1b C     6.9625  -10.8416
            18  C1a C     7.5500  -11.4250
            19  N3a N     3.2458  -10.1333
BOND        20
            1     8   9 2
            2     9  10 1
            3    10  11 2
            4    11   6 1
            5     4   5 2
            6    11  12 1
            7    12  13 1
            8     1   2 1
            9    12  14 1
            10   14   1 1
            11    2   3 2
            12   12  15 1
            13    3   4 1
            14   15  16 1
            15    5   1 1
            16   16  17 1
            17    6   7 2
            18   17  18 1
            19    7   8 1
            20   13  19 3


entry: C11208
name: --- - Rovrol - Iprodione
formula: C13H13Cl2N3O3
kcf:
ATOM        21
            1   N1y N    17.5379   -6.9316
            2   C5x C    17.7539   -7.7276
            3   N1y N    18.6184   -7.7708
            4   C1x C    18.8706   -7.0014
            5   C5x C    18.2296   -6.4854
            6   C8x C    15.3737   -5.7185
            7   C8y C    15.3848   -6.5477
            8   C8x C    16.1106   -6.9505
            9   C8y C    16.8212   -6.5285
            10  C8x C    16.8101   -5.6994
            11  C8y C    16.0886   -5.2923
            12  X   Cl   16.0832   -4.4552
            13  X   Cl   14.6623   -6.9574
            14  O5x O    17.2304   -8.3727
            15  O5x O    18.2730   -5.6573
            16  C5a C    19.3333   -8.1833
            17  N1b N    20.0500   -7.7667
            18  C1c C    20.7625   -8.1833
            19  C1a C    21.4792   -7.7667
            20  C1a C    20.7625   -9.0125
            21  O5a O    19.3347   -9.0125
BOND        22
            1    11  12 1
            2     7  13 1
            3     6   7 2
            4     7   8 1
            5     8   9 2
            6     9  10 1
            7     9   1 1
            8     2   3 1
            9     2  14 2
            10    3   4 1
            11    5  15 2
            12    4   5 1
            13    3  16 1
            14    5   1 1
            15   16  17 1
            16   17  18 1
            17    1   2 1
            18   18  19 1
            19   10  11 2
            20   18  20 1
            21   11   6 1
            22   16  21 2


entry: C11210
name: --- - Cefoselis
formula: C19H22N8O6S2
kcf:
ATOM        35
            1   C1y C    24.6435  -15.2617
            2   N1y N    24.6435  -16.6619
            3   C2y C    25.8337  -17.3621
            4   C2y C    27.0240  -16.6619
            5   C1x C    27.0240  -15.2617
            6   S2x S    25.8337  -14.5615
            7   C1y C    23.2432  -15.2617
            8   C5x C    23.2432  -16.6619
            9   N1b N    21.9829  -14.5615
            10  C5a C    20.7927  -15.2617
            11  O5a O    20.7927  -16.6619
            12  O5x O    21.9829  -17.3621
            13  C2c C    19.6024  -14.5615
            14  C1b C    28.2843  -17.3621
            15  C8y C    18.3421  -15.2617
            16  N4y N    29.4746  -16.6619
            17  C8x C    17.2919  -14.4214
            18  S2x S    16.1017  -15.1916
            19  C8y C    16.5218  -16.5919
            20  N5x N    17.9220  -16.5919
            21  N2b N    19.6024  -13.1611
            22  O2a O    18.4121  -12.4610
            23  C1a C    17.2218  -13.0911
            24  C6a C    25.8337  -18.7624
            25  O6a O    27.0240  -19.4626
            26  O6a O    24.5735  -19.4626
            27  N1a N    15.6816  -17.7121
            28  N4y N    30.6247  -17.4651
            29  C8y C    31.7450  -16.6222
            30  C8x C    31.2896  -15.2962
            31  C8x C    29.8878  -15.3196
            32  N2a N    33.0790  -17.0310
            33  C1b C    30.5794  -18.8602
            34  C1b C    31.7816  -19.5265
            35  O1a O    32.9877  -18.8016
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24   21  22 1
            25   22  23 1
            26    3  24 1
            27   24  25 1
            28   24  26 2
            29   19  27 1
            30   16  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 2
            34   16  31 1
            35   29  32 2
            36   28  33 1
            37   33  34 1
            38   34  35 1


entry: C11212
name: --- - NIK250
formula: C26H27N3O4S2
kcf:
ATOM        35
            1   S2x S     4.4167   -9.9500
            2   C2y C     4.4167  -10.7500
            3   C2y C     5.1120  -11.1500
            4   S2x S     5.8032  -10.7500
            5   C1x C     5.8032   -9.9500
            6   C1x C     5.1120   -9.5458
            7   C1y C     5.0964  -12.5792
            8   C2y C     4.4075  -12.9793
            9   C2y C     4.4086  -13.7793
            10  N1x N     5.1022  -14.1805
            11  C2y C     5.7947  -13.7775
            12  C2y C     5.7937  -12.9775
            13  C7a C     6.4815  -12.5748
            14  C1a C     6.4847  -14.1766
            15  C1a C     3.7196  -14.1802
            16  C7a C     3.7177  -12.5799
            17  O7a O     7.1726  -12.9720
            18  O7a O     6.4784  -11.7789
            19  C1a C     3.7336  -11.1549
            20  O7a O     3.0286  -12.9806
            21  O7a O     3.7170  -11.7841
            22  C1b C     7.8863  -12.5581
            23  C8y C     8.6015  -12.9692
            24  C8x C     8.6015  -13.7914
            25  C8x C     9.3167  -14.2025
            26  N5x N    10.0304  -13.7886
            27  C8x C    10.0288  -12.9636
            28  C8x C     9.3135  -12.5525
            29  C1b C     2.3129  -12.5703
            30  C8y C     1.5997  -12.9850
            31  C8x C     0.8876  -12.5720
            32  C8x C     0.1744  -12.9867
            33  N5x N     0.1770  -13.8117
            34  C8x C     0.8927  -14.2220
            35  C8x C     1.6059  -13.8073
BOND        38
            1     8   9 2
            2     9  10 1
            3    10  11 1
            4    11  12 2
            5    12   7 1
            6     4   5 1
            7    12  13 1
            8     5   6 1
            9    11  14 1
            10   17  22 1
            11    6   1 1
            12   22  23 1
            13    9  15 1
            14    8  16 1
            15    3   7 1
            16   13  17 1
            17    2  19 1
            18   23  24 1
            19   24  25 2
            20   25  26 1
            21   26  27 2
            22   27  28 1
            23   28  23 2
            24   13  18 2
            25   20  29 1
            26   16  20 1
            27   29  30 1
            28    1   2 1
            29   16  21 2
            30    2   3 2
            31    3   4 1
            32    7   8 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   35  30 1


entry: C11213
name: --- - SDZ PSC 833 - Valspodar - 3'-Keto-bmt(1)-val(2)-cyclosporin A
formula: C63H111N11O12
kcf:
ATOM        86
            1   C1y C    33.2148  -23.2019
            2   N1x N    30.9880  -23.1894
            3   C1y C    29.8740  -23.8358
            4   C1c C    29.8698  -26.5205
            5   C1a C    30.9790  -27.1727
            6   C5x C    28.7647  -23.1836
            7   O5x O    28.7601  -22.1109
            8   N1y N    27.6509  -23.8231
            9   C1y C    26.5414  -23.1711
            10  C5x C    25.4276  -23.8104
            11  O5x O    25.4232  -25.0949
            12  N1x N    24.3181  -23.1582
            13  C1y C    23.2043  -23.7977
            14  C5x C    22.0949  -23.1455
            15  O5x O    22.1417  -21.8612
            16  N1x N    20.9810  -23.7850
            17  C5x C    32.0977  -23.8417
            18  O5x O    32.1639  -25.1264
            19  C1a C    23.1958  -25.0822
            20  C1b C    26.5188  -26.4882
            21  C1a C    27.6424  -25.1078
            22  C1a C    28.7477  -27.1567
            23  C1c C    25.4029  -27.1285
            24  C1a C    24.2894  -26.4704
            25  C1a C    25.3929  -28.4130
            26  C5x C    18.8509  -22.8149
            27  N1y N    33.2064  -21.9105
            28  C5x C    34.3137  -21.2610
            29  O5x O    35.4363  -21.8961
            30  C1a C    32.0907  -21.2754
            31  C1x C    34.3259  -18.1907
            32  C1y C    19.9124  -17.9582
            33  N1y N    22.1393  -17.9509
            34  C1y C    23.2473  -17.3014
            35  C1c C    23.2402  -15.3169
            36  C1a C    22.1252  -14.6745
            37  C5x C    24.3626  -17.9438
            38  O5x O    24.3696  -19.0096
            39  N1y N    25.4706  -17.2943
            40  C1y C    26.5788  -17.9366
            41  C5x C    27.6939  -17.2873
            42  O5x O    27.6868  -16.0028
            43  N1x N    28.8021  -17.9297
            44  C1y C    29.9172  -17.2802
            45  C5x C    31.0254  -17.9226
            46  O5x O    30.9971  -19.2142
            47  N1y N    32.1405  -17.2731
            48  C5x C    21.0169  -17.3153
            49  O5x O    21.0089  -16.0308
            50  C1c C    29.9142  -15.4357
            51  N1y N    18.7919  -17.3194
            52  C5x C    17.6825  -17.9649
            53  C1a C    32.1327  -15.9886
            54  C1a C    31.0240  -14.7908
            55  C5a C    26.5788  -13.5259
            56  O5a O    25.4567  -12.8897
            57  C1c C    27.6878  -12.8794
            58  C1a C    28.8087  -13.5173
            59  C1b C    27.7527  -11.5877
            60  C2b C    26.6388  -10.9498
            61  C2b C    26.7037   -9.6651
            62  C1a C    25.5828   -9.0271
            63  C1a C    25.4676  -16.0098
            64  C1a C    28.8013  -14.7961
            65  C1a C    24.3565  -14.6708
            66  C1a C    22.1400  -19.2354
            67  C1b C    19.8948  -14.7782
            68  C1c C    18.7780  -14.1381
            69  C1a C    18.7675  -12.8535
            70  C1a C    17.6649  -14.7896
            71  C1a C    18.7880  -16.0277
            72  O5x O    16.5620  -17.3261
            73  C1y C    17.6864  -19.2496
            74  C1b C    16.5699  -19.8953
            75  C1c C    15.4565  -19.2564
            76  C1a C    15.4525  -17.9719
            77  C1a C    14.3399  -19.9021
            78  C1b C    34.3264  -23.8438
            79  C1c C    34.3269  -25.5554
            80  C1a C    35.4456  -26.1974
            81  C1a C    33.2157  -26.1981
            82  O5x O    17.6775  -23.3120
            83  N1y N    18.7999  -19.8955
            84  C1y C    19.6949  -23.7960
            85  C1a C    19.0907  -24.9289
            86  C1a C    19.9196  -19.2481
BOND        86
            1    40  41 1
            2    41  42 2
            3    41  43 1
            4    43  44 1
            5    23  24 1
            6    33  48 1
            7     6   7 2
            8    48  49 2
            9    47  31 1
            10   23  25 1
            11   44  50 1 #Up
            12   48  32 1
            13    6   8 1
            14   32  51 1
            15    8   9 1
            16   51  52 1
            17    1  27 1
            18   47  53 1
            19    9  10 1
            20   50  54 1
            21   27  28 1
            22   40  55 1 #Down
            23   10  11 2
            24   55  56 2
            25   28  29 2
            26   55  57 1
            27   10  12 1
            28   57  58 1 #Up
            29   27  30 1
            30   57  59 1
            31   12  13 1
            32   59  60 1
            33   60  61 2
            34    2  17 1
            35   61  62 1
            36   13  14 1
            37   39  63 1
            38   17  18 2
            39   50  64 1
            40   14  15 2
            41   35  65 1
            42   13  19 1 #Up
            43   33  66 1
            44   17   1 1
            45   32  67 1 #Down
            46   14  16 1
            47   67  68 1
            48    9  20 1 #Down
            49   68  69 1
            50    2   3 1
            51   68  70 1
            52    8  21 1
            53   51  71 1
            54    3   4 1 #Up
            55   52  72 2
            56    4  22 1
            57   52  73 1
            58    4   5 1
            59   73  74 1 #Up
            60   20  23 1
            61   74  75 1
            62    3   6 1
            63   75  76 1
            64   44  45 1
            65   75  77 1
            66   28  31 1
            67   45  46 2
            68    1  78 1 #Up
            69   45  47 1
            70   78  79 1
            71   33  34 1
            72   79  80 1
            73   34  35 1 #Up
            74   79  81 1
            75   35  36 1
            76   26  82 2
            77   34  37 1
            78   73  83 1
            79   83  26 1
            80   37  38 2
            81   16  84 1
            82   84  26 1
            83   37  39 1
            84   84  85 1 #Down
            85   39  40 1
            86   83  86 1


entry: C11214
name: --- - Thiocarbohydrazide - 1,3-Diamino-2-thiourea
formula: CH6N4S
kcf:
ATOM        6
            1   N1a N    14.3833   -8.0833
            2   N1b N    15.1000   -8.4958
            3   C2c C    15.8167   -8.0792
            4   N1b N    16.5333   -8.4917
            5   N1a N    17.2500   -8.0750
            6   S0  S    15.8149   -7.2500
BOND        5
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     2   3 1
            5     3   6 2


entry: C11215
name: --- - Arsenate ion - Arsenate
formula: AsO4
kcf:
ATOM        5
            1   O0  O     4.0962  -12.3700 #-
            2   Z   As    3.2712  -12.3633
            3   O0  O     2.4462  -12.3565
            4   O0  O     3.2686  -13.1883 #-
            5   O0  O     3.2738  -11.5383 #-
BOND        4
            1     2   4 1
            2     2   5 1
            3     1   2 1
            4     2   3 2


entry: C11216
name: --- - Zwittergent 3-14
formula: C19H41NO3S
kcf:
ATOM        24
            1   S4a S    22.6297  -14.5285
            2   O0  O    22.6371  -13.6994 #-
            3   O3c O    23.4588  -14.5318
            4   O3c O    22.6305  -15.3577
            5   C1b C    21.8005  -14.5252
            6   C1b C    21.0930  -14.1038
            7   C1b C    20.3720  -14.5122
            8   N1d N    19.6583  -14.0917 #+
            9   C1b C    18.9417  -14.5042
            10  C1b C    18.2250  -14.0875
            11  C1b C    17.5083  -14.5000
            12  C1b C    16.7917  -14.0833
            13  C1b C    16.0750  -14.4958
            14  C1b C    15.3625  -14.0792
            15  C1b C    14.6458  -14.4917
            16  C1b C    13.9292  -14.0750
            17  C1b C    13.2125  -14.4875
            18  C1b C    12.4958  -14.0708
            19  C1b C    11.7792  -14.4833
            20  C1b C    11.0625  -14.0667
            21  C1b C    10.3458  -14.4792
            22  C1a C     9.6333  -14.0625
            23  C1a C    20.3792  -13.6750
            24  C1a C    18.9584  -13.6458
BOND        23
            1     1   2 1
            2    12  13 1
            3     6   7 1
            4    13  14 1
            5     1   4 2
            6    14  15 1
            7     7   8 1
            8    15  16 1
            9    16  17 1
            10    8   9 1
            11   17  18 1
            12    1   5 1
            13   18  19 1
            14    9  10 1
            15   19  20 1
            16    1   3 2
            17   20  21 1
            18   10  11 1
            19   21  22 1
            20    5   6 1
            21    8  23 1
            22   11  12 1
            23    8  24 1


entry: C11217
name: --- - p-Fluorophenylalanine
formula: C9H10FNO2
kcf:
ATOM        13
            1   C8x C    18.3878  -13.4845
            2   C8y C    18.3877  -14.3137
            3   C8x C    17.6672  -14.7261
            4   C8x C    16.9511  -14.3133
            5   C8y C    16.9513  -13.4842
            6   C8x C    17.6676  -13.0676
            7   X   F    19.1084  -14.7222
            8   C1b C    16.2421  -13.0632
            9   C1c C    15.5253  -13.4797
            10  C6a C    14.8088  -13.0586
            11  O6a O    14.8131  -12.2295
            12  O6a O    14.0920  -13.4752
            13  N1a N    15.5292  -14.3088
BOND        13
            1     1   2 2
            2     5   8 1
            3     2   3 1
            4     8   9 1
            5     3   4 2
            6     9  10 1
            7     4   5 1
            8    10  11 2
            9     5   6 2
            10   10  12 1
            11    6   1 1
            12    9  13 1
            13    2   7 1


entry: C11218
name: --- - Gramicidin S
formula: C60H92N12O10
kcf:
ATOM        82
            1   C1y C    30.8854  -18.1927
            2   C1x C    31.8707  -19.1769
            3   C1x C    33.1112  -18.5440
            4   C1x C    32.8923  -17.1688
            5   N1y N    31.5168  -16.9516
            6   C1y C    16.3537  -14.0513
            7   C1x C    15.3616  -13.0602
            8   C1x C    14.1123  -13.6977
            9   C1x C    14.3326  -15.0827
            10  N1y N    15.7179  -15.3013
            11  C5x C    16.3643  -16.8170
            12  O5x O    17.5736  -16.1127
            13  N1x N    18.7745  -14.0440
            14  C1y C    19.9832  -13.3372
            15  C1c C    19.9760  -11.5877
            16  C1a C    18.7605  -10.8881
            17  C1a C    21.1847  -10.8809
            18  C5x C    21.1918  -14.0369
            19  O5x O    21.2059  -15.1961
            20  N1x N    22.4004  -13.3301
            21  C1y C    23.6090  -14.0298
            22  C1b C    23.6019  -12.6304
            23  C1b C    22.3863  -11.9307
            24  C5x C    24.8176  -13.3232
            25  O5x O    24.8105  -11.9237
            26  N1x N    26.0263  -14.0228
            27  C1y C    27.2348  -13.3160
            28  C5x C    28.4434  -14.0157
            29  O5x O    28.4546  -15.4152
            30  N1x N    29.6520  -13.3089
            31  C5x C    17.5586  -13.3512
            32  O5x O    17.5508  -11.9518
            33  C1b C    22.3845  -10.5312
            34  N1a N    23.5956   -9.8300
            35  C1y C    30.8679  -14.0018
            36  C1b C    32.0759  -13.2953
            37  C1b C    27.2317  -11.9166
            38  C1c C    28.4421  -10.8643
            39  C1a C    28.4390   -9.4649
            40  C1a C    29.6556  -11.5613
            41  C8y C    32.0681  -11.8959
            42  C8x C    33.2322  -11.1953
            43  C8x C    33.2711   -9.7959
            44  C8x C    32.0552   -9.1029
            45  C8x C    30.8472   -9.8095
            46  C8x C    30.8550  -11.2089
            47  N1x N    28.4629  -18.1962
            48  C1y C    27.2531  -18.9009
            49  C1c C    27.2577  -20.6503
            50  C1a C    28.4719  -21.3523
            51  C1a C    26.0478  -21.3550
            52  C5x C    26.0458  -18.1989
            53  O5x O    26.0805  -17.0397
            54  N1x N    24.8360  -18.9036
            55  C1y C    23.6285  -18.2017
            56  C1b C    23.6331  -19.6012
            57  C1b C    24.8475  -20.3030
            58  C5x C    22.4187  -18.9062
            59  O5x O    22.4233  -20.3056
            60  N1x N    21.2113  -18.2042
            61  C1y C    20.0015  -18.9089
            62  C5x C    18.7941  -18.2069
            63  O5x O    18.7854  -16.8075
            64  N1x N    17.5843  -18.9116
            65  C5x C    29.6777  -18.8914
            66  O5x O    29.6829  -20.2908
            67  C1b C    24.8467  -21.7025
            68  N1a N    23.6343  -22.4015
            69  C1y C    16.3695  -18.2164
            70  C1b C    15.1136  -18.9208
            71  C1b C    20.0020  -20.7983
            72  C1c C    18.7903  -21.4986
            73  C1a C    18.7908  -22.8980
            74  C1a C    17.5780  -20.7991
            75  C8y C    15.1191  -20.3202
            76  C8x C    13.9069  -21.0187
            77  C8x C    13.9122  -22.4180
            78  C8x C    15.1267  -23.1132
            79  C8x C    16.3359  -22.4088
            80  C8x C    16.3773  -21.0094
            81  C5x C    30.8758  -15.4013
            82  O5x O    29.6676  -16.1077
BOND        86
            1    28  30 1
            2    13  14 1
            3    41  42 2
            4    42  43 1
            5    43  44 2
            6    44  45 1
            7    45  46 2
            8    46  41 1
            9    14  15 1 #Up
            10   15  16 1
            11   15  17 1
            12   14  18 1
            13   18  19 2
            14   18  20 1
            15   20  21 1
            16   21  22 1 #Down
            17   22  23 1
            18   21  24 1
            19   24  25 2
            20   24  26 1
            21   26  27 1
            22    8   9 1
            23   13  31 1
            24    9  10 1
            25   31  32 2
            26   10   6 1
            27   61  62 1
            28   62  63 2
            29   62  64 1
            30   47  48 1
            31   48  49 1 #Up
            32   49  50 1
            33   49  51 1
            34   48  52 1
            35   52  53 2
            36   52  54 1
            37   54  55 1
            38   55  56 1 #Down
            39   56  57 1
            40   55  58 1
            41   58  59 2
            42   58  60 1
            43   60  61 1
            44   23  33 1
            45   47  65 1
            46    5   1 1
            47   65  66 2
            48   33  34 1
            49   57  67 1
            50   67  68 1
            51   30  35 1
            52   64  69 1
            53   11  12 2
            54   69  70 1 #Down
            55   35  36 1 #Down
            56   61  71 1 #Up
            57    1   2 1
            58   71  72 1
            59   27  37 1 #Up
            60   72  73 1
            61    2   3 1
            62   72  74 1
            63   37  38 1
            64   70  75 1
            65    3   4 1
            66   38  39 1
            67    4   5 1
            68   38  40 1
            69    6   7 1
            70   75  76 2
            71   76  77 1
            72   77  78 2
            73   78  79 1
            74   79  80 2
            75   80  75 1
            76   36  41 1
            77    7   8 1
            78   81  82 2
            79   11  69 1
            80   35  81 1
            81   31   6 1
            82   11  10 1
            83   65   1 1
            84   81   5 1
            85   27  28 1
            86   28  29 2


entry: C11219
name: --- - Imazalil nitrate
formula: C14H14Cl2N2O. HNO3
kcf:
ATOM        23
            1   C8y C    16.7134  -13.9137
            2   C1c C    16.7168  -13.0903
            3   C8y C    15.9968  -14.3198
            4   C8x C    17.4264  -14.3233
            5   C1b C    17.4333  -12.6765
            6   O2a O    16.0037  -12.6696
            7   C8x C    15.9933  -15.1433
            8   X   Cl   15.2837  -13.9068
            9   C8x C    17.4230  -15.1502
            10  N4y N    18.1463  -13.0972
            11  C1b C    15.2872  -13.0834
            12  C8y C    16.7065  -15.5640
            13  C8x C    18.9043  -12.7662
            14  C8x C    18.2291  -13.9171
            15  C2b C    14.5741  -12.6662
            16  X   Cl   16.7030  -16.3874
            17  C8x C    19.4526  -13.3758
            18  N5x N    19.0353  -14.0930
            19  C2a C    13.8583  -13.0764
            20  N2b N    12.7621  -15.9626 #+
            21  O1b O    12.0456  -16.3689
            22  O3a O    12.7586  -15.1358
            23  O0  O    13.4751  -16.3723 #-
BOND        23
            1     3   7 1
            2     3   8 1
            3     4   9 2
            4     5  10 1
            5     6  11 1
            6     7  12 2
            7    10  13 1
            8    10  14 1
            9    11  15 1
            10   12  16 1
            11   13  17 2
            12   14  18 2
            13    9  12 1
            14   17  18 1
            15   15  19 2
            16    1   2 1
            17    1   3 2
            18    1   4 1
            19    2   5 1
            20    2   6 1
            21   20  21 1
            22   20  22 2
            23   20  23 1


entry: C11221
name: --- - Formylmethionyl-leucyl-phenylalanine methyl ester - FMLP OMe
formula: C22H33N3O5S
kcf:
ATOM        31
            1   C1c C    16.1792   -6.0875
            2   C7a C    16.8959   -5.6709
            3   O7a O    16.8917   -4.8417
            4   O7a O    17.6125   -6.0834
            5   C1a C    18.3250   -5.6667
            6   N1b N    15.4583   -5.6750
            7   C5a C    14.7375   -6.0834
            8   O5a O    14.7334   -6.9125
            9   C1c C    14.0167   -5.6709
            10  C8y C    16.9042   -7.3333
            11  C8x C    16.9042   -8.1625
            12  C8x C    17.6245   -8.5750
            13  C8x C    18.3365   -8.1625
            14  C8x C    18.3365   -7.3333
            15  C8x C    17.6245   -6.9166
            16  C1b C    16.1833   -6.9166
            17  N1b N    13.2986   -6.0843
            18  C5a C    12.5792   -5.6708
            19  C1c C    11.8667   -6.0833
            20  N1b N    11.1500   -5.6708
            21  C4a C    10.4333   -6.0833
            22  O4a O     9.7167   -5.6708
            23  C1b C    14.0156   -4.8417
            24  C1c C    14.7337   -4.4241
            25  C1a C    14.7327   -3.5949
            26  C1a C    15.4529   -4.8399
            27  O5a O    12.5789   -4.8417
            28  C1b C    11.8667   -6.9125
            29  C1b C    12.5811   -7.3292
            30  S2a S    12.5811   -8.1583
            31  C1a C    13.2998   -8.5708
BOND        31
            1    10  16 1
            2     1  16 1 #Down
            3     9  17 1
            4     7   9 1
            5    17  18 1
            6     4   5 1
            7    18  19 1
            8     2   3 2
            9    19  20 1
            10    1   6 1
            11   20  21 1
            12    1   2 1
            13   21  22 2
            14    6   7 1
            15    9  23 1 #Up
            16    2   4 1
            17   23  24 1
            18   10  11 2
            19   24  25 1
            20   11  12 1
            21   24  26 1
            22   12  13 2
            23   18  27 2
            24   13  14 1
            25   19  28 1 #Down
            26   14  15 2
            27   28  29 1
            28   15  10 1
            29   29  30 1
            30    7   8 2
            31   30  31 1


entry: C11222
name: --- - Geldanamycin
formula: C29H40N2O9
kcf:
ATOM        40
            1   C1x C     1.3000  -11.4834
            2   C1y C     1.3208  -12.7083
            3   C1x C     2.1620  -13.1167
            4   N1x N     4.0288  -11.4895
            5   C5x C     4.7100  -11.0933
            6   C2y C     5.3921  -11.4961
            7   C2x C     6.7785  -12.7331
            8   C2x C     6.7664  -11.5040
            9   C2x C     6.0793  -11.0998
            10  C1y C     6.0909  -13.1248
            11  C2y C     5.3902  -14.3032
            12  C1y C     6.0857  -13.9140
            13  O1a O     3.3649  -13.1011
            14  C1y C     3.3607  -13.8846
            15  C1y C     4.0380  -14.2805
            16  C2x C     4.7236  -13.8886
            17  C1a C     5.3833  -15.0875
            18  O7a O     6.7666  -14.3083
            19  O2a O     5.2666  -13.1167
            20  C1a C     4.3499  -13.4958
            21  C1a C     5.4000  -12.2542
            22  C1a C     4.0333  -15.0667
            23  C1y C     2.5708  -13.8792
            24  O2a O     2.1708  -14.5625
            25  C1a C     2.5625  -15.2458
            26  C1a C     0.6333  -13.1000
            27  C2y C     1.9829  -11.0875
            28  C5x C     2.6639  -11.4864
            29  C2y C     3.3452  -11.1000
            30  C2x C     3.3558  -10.3091
            31  C5x C     2.6789   -9.9102
            32  C2y C     1.9872  -10.2981
            33  O5x O     2.6708   -9.1209
            34  O5x O     2.6583  -12.2709
            35  O5x O     4.7042  -10.3042
            36  O2a O     1.2959   -9.9000
            37  C1a C     0.6167  -10.2917
            38  C7a C     7.5041  -13.8625
            39  O7a O     8.1958  -14.3542
            40  N1a N     7.4583  -13.0042
BOND        41
            1    19  20 1
            2     6  21 1
            3     4   5 1
            4    15  22 1 #Up
            5     6   5 1
            6    14  23 1
            7    10  12 1
            8    23  24 1 #Down
            9    16  11 2
            10   24  25 1
            11    3  23 1
            12   11  12 1
            13    2  26 1 #Down
            14   27  28 1
            15    1  27 1
            16    2   3 1
            17    4  29 1
            18    1   2 1
            19   14  13 1 #Up
            20   14  15 1
            21   27  32 2
            22   28  29 1
            23   29  30 2
            24   30  31 1
            25   31  32 1
            26   15  16 1
            27   31  33 2
            28    6   9 2
            29   28  34 2
            30   11  17 1
            31    5  35 2
            32   10   7 1
            33   32  36 1
            34   12  18 1 #Down
            35   36  37 1
            36    7   8 2
            37   18  38 1
            38   10  19 1 #Down
            39   38  39 2
            40    8   9 1
            41   38  40 1


entry: C11223
name: --- - Ferbam
formula: (C3H6NS2)3. Fe
kcf:
ATOM        19
            1   N1c N    15.7100  -12.5891
            2   C2c C    16.4329  -12.9867
            3   C1a C    15.0054  -13.0219
            4   C1a C    15.6841  -11.7641
            5   S0  S    17.1355  -12.5576
            6   S0  S    16.4495  -13.8114 #-
            7   Z   Fe   16.2625  -15.1541 #3+
            8   N1c N    19.1015  -15.9207
            9   C2c C    18.3884  -16.3356
            10  C1a C    19.0935  -15.0938
            11  C1a C    19.8220  -16.3233
            12  S0  S    18.3943  -17.1588
            13  S0  S    17.6730  -15.9251 #-
            14  N1c N    13.6525  -15.9249
            15  C2c C    14.3710  -16.3303
            16  C1a C    13.6497  -15.0979
            17  C1a C    12.9373  -16.3369
            18  S0  S    14.3758  -17.1536
            19  S0  S    15.0809  -15.9105 #-
BOND        15
            1     1   4 1
            2     2   5 2
            3     2   6 1
            4     8  10 1
            5     8  11 1
            6     9  12 2
            7     9  13 1
            8     8   9 1
            9     1   2 1
            10    1   3 1
            11   14  15 1
            12   14  16 1
            13   14  17 1
            14   15  18 2
            15   15  19 1


entry: C11224
name: --- - Fenuron
formula: C9H12N2O
kcf:
ATOM        12
            1   C8x C    14.1208  -14.5833
            2   C8x C    14.1208  -13.7541
            3   C8x C    14.8412  -13.3375
            4   C8y C    15.5573  -13.7541
            5   C8x C    15.5573  -14.5833
            6   C8x C    14.8412  -15.0000
            7   N1b N    16.2708  -13.3375
            8   C5a C    16.9875  -13.7583
            9   N1c N    17.7041  -13.3458
            10  C1a C    17.7000  -12.5125
            11  O5a O    16.9834  -14.5875
            12  C1a C    18.4240  -13.7561
BOND        12
            1     6   1 1
            2     4   7 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     8   9 1
            7     3   4 2
            8     9  10 1
            9     4   5 1
            10    5   6 2
            11    8  11 2
            12    9  12 1


entry: C11225
name: --- - Herbimycin
formula: C30H42N2O9
kcf:
ATOM        41
            1   C1y C     1.6833  -11.5042
            2   C1y C     1.7041  -12.7291
            3   C1x C     2.5453  -13.1375
            4   N1x N     4.4121  -11.5103
            5   C5x C     5.0933  -11.1141
            6   C2y C     5.7754  -11.5169
            7   C2x C     7.1618  -12.7539
            8   C2x C     7.1497  -11.5248
            9   C2x C     6.4626  -11.1206
            10  C1y C     6.4742  -13.1456
            11  C2y C     5.7735  -14.3240
            12  C1y C     6.4690  -13.9348
            13  C1y C     3.7440  -13.9054
            14  C1y C     4.4213  -14.3013
            15  C2x C     5.1069  -13.9094
            16  C1a C     5.7666  -15.1083
            17  O7a O     7.1499  -14.3291
            18  O2a O     5.6499  -13.1375
            19  C1a C     4.7332  -13.5166
            20  C1a C     5.7833  -12.2750
            21  C1y C     2.9541  -13.9000
            22  C1a C     1.0166  -13.1208
            23  C2y C     2.3662  -11.1083
            24  C5x C     3.0472  -11.5072
            25  C2y C     3.7285  -11.1208
            26  C2x C     3.7391  -10.3299
            27  C5x C     3.0622   -9.9310
            28  C2x C     2.3705  -10.3189
            29  O5x O     3.0541   -9.1417
            30  O5x O     3.0416  -12.2917
            31  O5x O     5.0875  -10.3250
            32  C7a C     7.8874  -13.8833
            33  O7a O     8.5791  -14.3750
            34  N1a N     7.8416  -13.0250
            35  O2a O     0.9650  -11.0984
            36  C1a C     0.2544  -11.5175
            37  O2a O     2.5666  -14.5750
            38  C1a C     2.9458  -15.2666
            39  O2a O     3.7499  -13.1223
            40  C1a C     4.4649  -12.7132
            41  C1a C     4.4173  -15.1263
BOND        42
            1    15  11 2
            2     3  21 1
            3    11  12 1
            4     2  22 1 #Down
            5    23  24 1
            6     1  23 1
            7     2   3 1
            8     4  25 1
            9     1   2 1
            10   13  14 1
            11   23  28 2
            12   24  25 1
            13   25  26 2
            14   26  27 1
            15   27  28 1
            16   14  15 1
            17   27  29 2
            18    6   9 2
            19   24  30 2
            20   11  16 1
            21    5  31 2
            22   10   7 1
            23   12  17 1 #Down
            24    7   8 2
            25   17  32 1
            26   10  18 1 #Down
            27   32  33 2
            28    8   9 1
            29   32  34 1
            30    1  35 1 #Down
            31   18  19 1
            32   35  36 1
            33    6  20 1
            34   21  37 1 #Up
            35    4   5 1
            36   37  38 1
            37    6   5 1
            38   13  39 1 #Down
            39   13  21 1
            40   39  40 1
            41   10  12 1
            42   14  41 1 #Down


entry: C11226
name: --- - Fenarimol
formula: C17H12Cl2N2O
kcf:
ATOM        22
            1   C8y C     9.8380   -7.8239
            2   C8x C     9.8311   -8.6524
            3   C8x C    10.5467   -9.0710
            4   C8y C    11.2691   -8.6611
            5   C8x C    11.2723   -7.8307
            6   C8x C    10.5567   -7.4121
            7   C8x C     7.6768   -9.0561
            8   C8y C     8.3998   -8.6471
            9   C8y C     8.4033   -7.8150
            10  C8x C     7.6894   -7.3975
            11  C8x C     6.9699   -7.8085
            12  C8x C     6.9608   -8.6350
            13  C1d C     9.1238   -7.4087
            14  C8y C     9.1174   -6.5804
            15  O1a O     9.1131   -8.2378
            16  C8x C     9.8307   -6.1621
            17  N5x N     9.8243   -5.3338
            18  C8x C     9.1037   -4.9252
            19  N5x N     8.3896   -5.3449
            20  C8x C     8.3960   -6.1732
            21  X   Cl    9.1115   -9.0643
            22  X   Cl   11.9812   -9.0777
BOND        24
            1    10  11 2
            2    11  12 1
            3    12   7 2
            4     4   5 2
            5     9  13 1
            6    13  14 1
            7     5   6 1
            8    13   1 1
            9     6   1 2
            10   13  15 1
            11    1   2 1
            12    2   3 2
            13    3   4 1
            14    7   8 1
            15   14  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   20  14 1
            21    8   9 2
            22    8  21 1
            23    9  10 1
            24    4  22 1


entry: C11227
name: --- - Ethionine
formula: C6H13NO2S
kcf:
ATOM        10
            1   C1a C     6.9334  -11.6125
            2   C1b C     6.2167  -12.0250
            3   S2a S     5.5000  -11.6083
            4   C1b C     4.7834  -12.0208
            5   C1b C     4.0709  -11.6042
            6   C1c C     3.3542  -12.0167
            7   C6a C     2.6375  -11.6000
            8   O6a O     1.9209  -12.0125
            9   O6a O     2.6417  -10.7709
            10  N1a N     3.3584  -12.8459
BOND        9
            1     1   2 1
            2     6   7 1
            3     3   4 1
            4     7   8 1
            5     7   9 2
            6     4   5 1
            7     6  10 1 #Down
            8     2   3 1
            9     5   6 1


entry: C11228
name: --- - Estramustine
formula: C23H31Cl2NO3
kcf:
ATOM        29
            1   C8x C    29.6046  -15.2362
            2   C8y C    29.6046  -16.6401
            3   C8x C    30.8205  -17.3422
            4   C8y C    32.0363  -16.6401
            5   C8y C    32.0363  -15.2362
            6   C8x C    30.8205  -14.5342
            7   C1x C    33.2521  -17.3422
            8   C1x C    34.4680  -16.6401
            9   C1y C    34.4680  -15.2362
            10  C1y C    33.2521  -14.5342
            11  C1y C    35.6839  -14.5342
            12  C1z C    35.6839  -13.1302
            13  C1x C    34.4680  -12.4282
            14  C1x C    33.2521  -13.1302
            15  C1x C    37.0193  -14.9680
            16  C1x C    37.8445  -13.8322
            17  C1y C    37.0193  -12.6963
            18  O7a O    28.3888  -17.3422
            19  C1a C    35.6839  -11.7262
            20  O1a O    37.4519  -11.3651
            21  C7a C    27.1881  -16.6487
            22  N1c N    25.9985  -17.3357
            23  O7a O    27.1880  -15.2347
            24  C1b C    24.7815  -16.6331
            25  C1b C    23.5933  -17.3191
            26  X   Cl   22.3992  -16.6297
            27  C1b C    25.9985  -18.7258
            28  C1b C    24.7869  -19.4253
            29  X   Cl   23.5906  -18.7346
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   18  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   22  27 1
            31   27  28 1
            32   28  29 1


entry: C11229
name: --- - Epoxiconazole
formula: C17H13ClFN3O
kcf:
ATOM        23
            1   C1z C     9.3292   -5.8333
            2   O2x O     8.6167   -5.4250
            3   C1y C     8.6215   -6.2505
            4   C8y C     9.3224   -4.4780
            5   C1b C    10.0079   -6.2387
            6   C8x C    10.0044   -4.0822
            7   C8x C     8.6301   -4.0822
            8   C8y C     7.9197   -5.8283
            9   N4y N    10.7003   -5.8352
            10  C8x C    10.0044   -3.2898
            11  C8x C     8.6301   -3.2898
            12  C8y C     7.2135   -6.2352
            13  C8x C     7.9266   -5.0117
            14  C8x C    10.7762   -5.0462
            15  N5x N    11.4203   -6.1628
            16  C8y C     9.3224   -2.8863
            17  C8x C     6.5073   -5.8290
            18  X   Cl    7.2135   -7.0517
            19  C8x C     7.2169   -4.6022
            20  N5x N    11.5547   -4.8815
            21  C8x C    11.9616   -5.5738
            22  X   F     9.3224   -2.0871
            23  C8x C     6.5073   -5.0083
BOND        26
            1     1   2 1
            2     1   3 1
            3     3   2 1
            4     1   4 1 #Down
            5     1   5 1
            6     4   6 2
            7     4   7 1
            8     3   8 1 #Up
            9     5   9 1
            10    6  10 1
            11    7  11 2
            12    8  12 1
            13    8  13 2
            14    9  14 1
            15    9  15 1
            16   10  16 2
            17   12  17 2
            18   12  18 1
            19   13  19 1
            20   14  20 2
            21   15  21 2
            22   16  22 1
            23   17  23 1
            24   11  16 1
            25   19  23 2
            26   20  21 1


entry: C11230
name: --- - Epirubicin
formula: C27H29NO11
kcf:
ATOM        39
            1   C8x C    23.4525  -12.6014
            2   C8x C    23.4525  -14.0018
            3   C8y C    24.6429  -14.7020
            4   C8y C    25.9033  -14.0018
            5   C8y C    25.9033  -12.6014
            6   C8x C    24.6429  -11.9012
            7   C5x C    27.0936  -14.7020
            8   C8y C    28.2840  -14.0018
            9   C8y C    28.2840  -12.6014
            10  C5x C    27.0936  -11.9012
            11  C8y C    29.5443  -14.7020
            12  C8y C    30.7347  -14.0018
            13  C8y C    30.7347  -12.6014
            14  C8y C    29.5443  -11.9012
            15  C1y C    31.9250  -14.7020
            16  C1x C    33.1854  -14.0018
            17  C1z C    33.1854  -12.6014
            18  C1x C    31.9250  -11.9012
            19  O2a O    24.6429  -16.1024
            20  C1a C    23.4525  -16.8026
            21  O5x O    27.0936  -16.1024
            22  O5x O    27.0936  -10.5008
            23  O1a O    29.5443  -10.5008
            24  O1a O    29.5443  -16.1024
            25  O2a O    31.9250  -16.1024
            26  C1y C    33.1154  -16.8026
            27  C5a C    34.3758  -11.9012
            28  C1b C    35.5661  -12.6014
            29  O1a O    36.7565  -11.9012
            30  O5a O    34.3758  -10.5008
            31  O1a O    34.3758  -13.3016
            32  C1x C    33.1154  -18.2030
            33  C1y C    34.3758  -18.9032
            34  C1y C    35.5661  -18.2030
            35  C1y C    35.5661  -16.8026
            36  O2x O    34.3758  -16.1024
            37  N1a N    34.3930  -20.3035
            38  C1a C    36.7818  -16.1073
            39  O1a O    36.7818  -18.8983
BOND        43
            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 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Down


entry: C11231
name: --- - Docetaxel anhydrous - Docetaxel
formula: C43H53NO14
kcf:
ATOM        58
            1   C1y C    35.3093  -13.7561
            2   C1z C    36.4071  -14.3852
            3   C1y C    34.5140  -14.6201
            4   C1z C    35.3093  -12.4807
            5   C1y C    37.5117  -13.7561
            6   C1x C    37.5577  -15.1174
            7   O7a O    36.3958  -16.6583
            8   C1z C    32.0549  -14.6030
            9   O7a O    34.5314  -16.9308
            10  C5x C    33.6398  -11.4162
            11  C1y C    36.4071  -11.8516
            12  C1a C    34.9827  -11.2112
            13  O2x O    38.5810  -14.4825
            14  C1x C    37.5117  -12.4807
            15  C7a C    37.5864  -17.3502
            16  C1z C    32.0549  -13.3276
            17  C1x C    30.9504  -15.2435
            18  O1a O    32.0376  -15.8438
            19  C7a C    33.4220  -17.5485
            20  C1y C    30.9562  -11.4218
            21  O5x O    33.6559  -10.0274
            22  O1a O    36.4128  -10.5763
            23  C1a C    38.7814  -16.6810
            24  O7a O    37.5749  -18.7289
            25  C2y C    30.9504  -12.6984
            26  C1a C    33.1184  -12.3489
            27  C1a C    33.1129  -13.8193
            28  C1y C    29.8526  -14.6030
            29  C8y C    33.4048  -18.8237
            30  O7a O    32.3291  -16.8964
            31  O1a O    29.8583  -10.7815
            32  C2y C    29.8526  -13.3276
            33  O7a O    28.3938  -15.3294
            34  C1a C    28.7549  -12.4240
            35  C7a C    27.2558  -14.6716
            36  C1c C    26.1065  -15.3353
            37  O7a O    27.2558  -13.3506
            38  C1c C    24.9561  -14.6716
            39  O1a O    26.1065  -16.6563
            40  C8y C    23.8124  -15.3353
            41  N1b N    24.9561  -13.3506
            42  C8x C    22.6632  -14.6716
            43  C8x C    23.8124  -16.6563
            44  C7a C    23.8068  -12.6927
            45  C8x C    21.5126  -15.3353
            46  C8x C    22.6632  -17.3256
            47  O7a O    23.8068  -11.3714
            48  O7a O    22.6632  -13.3506
            49  C8x C    21.5126  -16.6563
            50  C1d C    22.6334  -10.6927
            51  C1a C    22.6334   -9.3359
            52  C1a C    21.4532  -11.3714
            53  C1a C    21.4437  -10.0089
            54  C8x C    32.2078  -19.4937
            55  C8x C    32.1894  -20.8697
            56  C8x C    33.3718  -21.5737
            57  C8x C    34.5689  -20.9038
            58  C8x C    34.5873  -19.5277
BOND        63
            1     2   7 1 #Down
            2     3   8 1
            3     3   9 1 #Down
            4     4  10 1
            5     4  11 1
            6     4  12 1 #Up
            7     5  13 1 #Up
            8     5  14 1
            9     7  15 1
            10    8  16 1
            11    8  17 1
            12    8  18 1 #Up
            13    9  19 1
            14   10  20 1
            15   10  21 2
            16   11  22 1 #Up
            17   15  23 1
            18   15  24 2
            19   16  25 1
            20   16  26 1
            21   16  27 1
            22   17  28 1
            23   19  29 1
            24   19  30 2
            25   20  31 1 #Up
            26   25  32 2
            27   28  33 1 #Down
            28   32  34 1
            29   33  35 1
            30   35  36 1
            31   35  37 2
            32   36  38 1
            33   36  39 1 #Down
            34   38  40 1
            35   38  41 1 #Down
            36   40  42 2
            37   40  43 1
            38   41  44 1
            39   42  45 1
            40   43  46 2
            41   44  47 1
            42   44  48 2
            43   45  49 2
            44    6  13 1
            45   11  14 1
            46   20  25 1
            47   28  32 1
            48   46  49 1
            49   47  50 1
            50    1   2 1
            51   50  51 1
            52    1   3 1
            53   50  52 1
            54    1   4 1
            55   50  53 1
            56    2   5 1
            57    2   6 1 #Up
            58   29  54 2
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   29  58 1


entry: C11232
name: --- - Diphenylcarbazide
formula: C13H14N4O
kcf:
ATOM        18
            1   C8x C    -1.2000   -7.9250
            2   C8x C    -1.2000   -8.7500
            3   C8x C    -0.4838   -9.1625
            4   C8x C     0.2282   -8.7500
            5   C8y C     0.2282   -7.9250
            6   C8x C    -0.4838   -7.5125
            7   N1b N     0.9375   -7.5083
            8   N1b N     1.6500   -7.9208
            9   C5a C     2.3625   -7.5042
            10  N1b N     3.0750   -7.9167
            11  N1b N     3.7875   -7.5000
            12  C8y C     4.5000   -7.9125
            13  C8x C     4.4990   -8.7358
            14  C8x C     5.2115   -9.1483
            15  C8x C     5.9250   -8.7375
            16  C8x C     5.9260   -7.9142
            17  C8x C     5.2135   -7.5017
            18  O5a O     2.3583   -6.6792
BOND        19
            1     8   9 1
            2     3   4 2
            3     9  10 1
            4     4   5 1
            5    10  11 1
            6     5   6 2
            7    11  12 1
            8     6   1 1
            9     5   7 1
            10    1   2 2
            11    7   8 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  12 1
            18    2   3 1
            19    9  18 2


entry: C11233
name: --- - Dimethyl phthalate
formula: C10H10O4
kcf:
ATOM        14
            1   C8y C     5.2927   -5.8176
            2   C8y C     5.2927   -4.9892
            3   C8x C     4.5747   -6.2355
            4   C7a C     6.0065   -6.2355
            5   C8x C     4.5747   -4.5754
            6   C7a C     6.0065   -4.5754
            7   C8x C     3.8568   -5.8176
            8   O7a O     6.0065   -7.0638
            9   C8x C     3.8568   -4.9892
            10  O7a O     6.7245   -4.9892
            11  O7a O     6.0065   -3.7471
            12  O7a O     6.7230   -5.8184
            13  C1a C     7.4438   -4.5780
            14  C1a C     7.4424   -6.2337
BOND        14
            1     1   4 1
            2     2   5 2
            3     2   6 1
            4     3   7 1
            5     4  12 1
            6     4   8 2
            7     5   9 1
            8     6  10 1
            9     6  11 2
            10    7   9 2
            11    1   2 1
            12   10  13 1
            13    1   3 2
            14   12  14 1


entry: C11234
name: --- - Difloxacin
formula: C21H19F2N3O3
kcf:
ATOM        29
            1   C8y C    30.9306  -14.0565
            2   C8y C    30.9306  -12.6641
            3   N4y N    32.1593  -14.7528
            4   C8x C    29.7021  -14.7528
            5   C8y C    32.1593  -11.9620
            6   C8x C    29.7021  -11.9620
            7   C8x C    33.3879  -14.0565
            8   C8y C    32.1534  -16.1627
            9   C8y C    28.4793  -14.0565
            10  C8y C    33.3879  -12.6641
            11  O5x O    32.1534  -10.5462
            12  C8y C    28.4793  -12.6641
            13  N1y N    27.2682  -14.7352
            14  C6a C    34.6047  -11.9503
            15  X   F    27.2682  -11.9797
            16  C1x C    26.0629  -14.0331
            17  C1x C    27.2682  -16.1218
            18  O6a O    35.8275  -12.6524
            19  O6a O    34.5990  -10.5346
            20  C1x C    24.8578  -14.7352
            21  C1x C    26.0688  -16.8179
            22  N1y N    24.8578  -16.1276
            23  C8x C    30.9629  -16.8432
            24  C8x C    30.9567  -18.2458
            25  C8y C    32.1684  -18.9525
            26  C8x C    33.3590  -18.2720
            27  C8x C    33.3651  -16.8693
            28  X   F    32.2323  -20.3447
            29  C1a C    23.6585  -16.8248
BOND        32
            1     1   2 2
            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     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   16  20 1
            20   17  21 1
            21   20  22 1
            22    7  10 2
            23    9  12 1
            24   21  22 1
            25    8  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30    8  27 1
            31   25  28 1
            32   22  29 1


entry: C11235
name: --- - Diclobutrazol
formula: C15H19Cl2N3O
kcf:
ATOM        21
            1   C8x C     7.9749   -4.6417
            2   C8y C     7.9749   -5.4708
            3   C8x C     7.2546   -5.8875
            4   C8x C     6.5384   -5.4708
            5   C8y C     6.5384   -4.6417
            6   C8y C     7.2546   -4.2292
            7   C1b C     5.8249   -4.2292
            8   C1c C     5.1083   -4.6375
            9   C1c C     4.3916   -4.2250
            10  C1d C     3.6791   -4.6333
            11  C1a C     2.9624   -4.2208
            12  N4y N     5.1117   -5.4631
            13  C8x C     5.7822   -5.9579
            14  N5x N     5.5256   -6.7462
            15  C8x C     4.6964   -6.7442
            16  N5x N     4.4390   -5.9549
            17  X   Cl    8.6958   -5.8833
            18  O1a O     4.3958   -3.3958
            19  C1a C     2.9666   -5.0417
            20  C1a C     3.6750   -5.4583
            21  X   Cl    7.2536   -3.4000
BOND        22
            1     9  10 1
            2     4   5 1
            3    10  11 1
            4     5   6 2
            5     6   1 1
            6     5   7 1
            7     1   2 2
            8    12  13 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16  12 1
            13    8  12 1
            14    7   8 1
            15    2  17 1
            16    2   3 1
            17    9  18 1
            18    8   9 1
            19   10  19 1
            20    3   4 2
            21   10  20 1
            22    6  21 1


entry: C11236
name: --- - Niguldipine - Dexniguldipine
formula: C36H39N3O6
kcf:
ATOM        45
            1   C1x C     2.2375   -3.0250
            2   C1z C     2.2375   -2.2000
            3   C1x C     2.9537   -1.7875
            4   C1x C     3.6657   -2.2000
            5   N1y N     3.6657   -3.0250
            6   C1x C     2.9537   -3.4375
            7   C8x C     0.1000   -3.4375
            8   C8x C     0.1000   -2.6125
            9   C8x C     0.8162   -2.2000
            10  C8y C     1.5282   -2.6125
            11  C8x C     1.5282   -3.4375
            12  C8x C     0.8162   -3.8500
            13  C8y C     2.2333   -1.3750
            14  C8x C     1.5167   -0.9661
            15  C8x C     1.5126   -0.1411
            16  C8x C     2.2250    0.2750
            17  C8x C     2.9415   -0.1339
            18  C8x C     2.9457   -0.9589
            19  C1b C     4.3750   -3.4417
            20  C1b C     5.0875   -3.0292
            21  C1y C     8.6651   -3.4464
            22  C2y C     7.9547   -3.0361
            23  C2y C     9.3858   -3.0361
            24  C8y C     8.6616   -4.2740
            25  C2y C     7.9547   -2.2051
            26  C7a C     7.2409   -3.4430
            27  C2y C     9.3858   -2.2051
            28  C7a C    10.1030   -3.4464
            29  C8x C     7.9444   -4.6913
            30  C8x C     9.3789   -4.6913
            31  N1x N     8.6651   -1.7913
            32  C1a C     7.2409   -1.7844
            33  O7a O     6.5237   -3.0326
            34  O7a O     7.2444   -4.2740
            35  C1a C    10.1065   -1.7913
            36  O7a O    10.8203   -3.0361
            37  O7a O    10.1065   -4.2775
            38  C8y C     7.9444   -5.5189
            39  C8x C     9.3789   -5.5223
            40  C1b C     5.8065   -3.4395
            41  C1a C    11.5375   -3.4464
            42  C8x C     8.6582   -5.9326
            43  N2b N     7.2306   -5.9326 #+
            44  O3a O     6.5134   -5.5154
            45  O0  O     7.2375   -6.7602 #-
BOND        49
            1    14  15 1
            2    15  16 2
            3    16  17 1
            4    17  18 2
            5    18  13 1
            6     6   1 1
            7     5  19 1
            8    19  20 1
            9     7   8 2
            10    8   9 1
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12   7 1
            15   10   2 1
            16    2  13 1
            17    1   2 1
            18    2   3 1
            19    3   4 1
            20    4   5 1
            21    5   6 1
            22   13  14 2
            23   21  22 1
            24   21  23 1
            25   21  24 1
            26   22  25 2
            27   22  26 1
            28   23  27 2
            29   23  28 1
            30   24  29 1
            31   24  30 2
            32   25  31 1
            33   25  32 1
            34   26  33 1
            35   26  34 2
            36   27  35 1
            37   28  36 1
            38   28  37 2
            39   29  38 2
            40   30  39 1
            41   33  40 1
            42   36  41 1
            43   38  42 1
            44   38  43 1
            45   40  20 1
            46   43  44 2
            47   43  45 1
            48   27  31 1
            49   39  42 2


entry: C11237
formula: C24H31O8
name:
--- 
- 17beta-Estradiol 17-(beta-D-glucuronide)
- Estradiol-17beta-glucuronide
- Glucuronosylestradiol

kcf:
ATOM        32
            1   C1y C     5.7035  -10.3067
            2   C1y C     5.7035  -11.1192
            3   O2x O     6.4114  -11.5233
            4   C1y C     7.1109  -11.1192
            5   C1y C     7.1109  -10.3067
            6   C1y C     6.4114   -9.8983
            7   O1a O     6.4124   -9.0858
            8   C6a C     7.8173  -11.5228
            9   O1a O     7.8173   -9.8989
            10  O1a O     5.0017   -9.8980
            11  O2a O     4.9559  -11.5112
            12  C8x C     0.7625  -13.9375
            13  C8y C     0.7625  -14.7500
            14  C8x C     1.4704  -15.1541
            15  C8x C     1.4704  -13.5291
            16  C8y C     2.1699  -13.9375
            17  C8y C     2.1663  -14.7500
            18  C1x C     2.8707  -15.1572
            19  C1x C     3.5744  -14.7561
            20  O1a O     0.0607  -15.1545
            21  C1y C     2.8778  -13.5322
            22  C1y C     3.5745  -13.9453
            23  C1x C     3.5880  -12.3246
            24  C1x C     2.8845  -12.7219
            25  C1z C     4.2889  -12.7335
            26  C1y C     4.2789  -13.5414
            27  C1x C     5.6748  -13.5586
            28  C1x C     5.6847  -12.7508
            29  C1y C     4.9918  -12.3362
            30  C1a C     4.2998  -11.9275
            31  O0  O     8.5190  -11.1181 #-
            32  O6a O     7.8179  -12.3353
BOND        36
            1     2   3 1
            2     5   9 1 #Down
            3    16  17 2
            4    17  18 1
            5    18  19 1
            6    19  22 1
            7    21  16 1
            8     3   4 1
            9    13  20 1
            10    1  10 1 #Down
            11    4   5 1
            12    2  11 1 #Up
            13    5   6 1
            14   21  22 1
            15   22  26 1
            16   25  23 1
            17   23  24 1
            18   24  21 1
            19    6   1 1
            20    6   7 1 #Up
            21   12  13 1
            22   13  14 2
            23   25  26 1
            24   27  28 1
            25   28  29 1
            26   29  25 1
            27   26  27 1
            28   14  17 1
            29   25  30 1 #Up
            30   29  11 1 #Up
            31   16  15 1
            32    8  31 1
            33   15  12 2
            34    8  32 2
            35    1   2 1
            36    4   8 1 #Up


entry: C11238
name: --- - GF 109203X - Bisindolylmaleimide I
formula: C25H24N4O2
kcf:
ATOM        31
            1   C8x C     5.8419  -12.2549
            2   C8x C     6.5539  -11.8424
            3   C8x C     6.5539  -11.0174
            4   C8x C     5.8419  -10.6049
            5   C8y C     5.1257  -11.8424
            6   C8y C     5.1238  -11.0171
            7   C8y C     4.3383  -10.7639
            8   C8x C     3.8549  -11.4327
            9   N4y N     4.3414  -12.0992
            10  C8x C     0.3292  -11.0125
            11  C8x C     0.3292  -11.8375
            12  C8x C     1.0454  -12.2500
            13  C8x C     1.0454  -10.6000
            14  C8y C     1.7574  -11.0125
            15  C8y C     1.7539  -11.8395
            16  N4x N     2.5394  -12.0984
            17  C8x C     3.0282  -11.4313
            18  C8y C     2.5449  -10.7602
            19  C2y C     3.8541  -10.0959
            20  C5x C     4.1109   -9.3117
            21  N1x N     3.4416   -8.8250
            22  C5x C     2.7724   -9.3117
            23  C2y C     3.0291  -10.0959
            24  O5x O     4.8959   -9.0579
            25  O5x O     1.9875   -9.0579
            26  C1b C     4.0883  -12.8844
            27  C1b C     3.2817  -13.0578
            28  C1b C     3.0286  -13.8430
            29  N1c N     2.2220  -14.0164
            30  C1a C     1.9689  -14.8016
            31  C1a C     1.6686  -13.4046
BOND        35
            1     5   6 2
            2     6   7 1
            3     7   8 2
            4    14  15 2
            5    15  16 1
            6    16  17 1
            7    17  18 2
            8    18  14 1
            9     8   9 1
            10    9   5 1
            11    4   6 1
            12    5   1 1
            13   19  20 1
            14   20  21 1
            15   21  22 1
            16   22  23 1
            17   23  19 2
            18    1   2 2
            19   20  24 2
            20   10  11 1
            21   22  25 2
            22   23  18 1
            23   19   7 1
            24   11  12 2
            25    9  26 1
            26   12  15 1
            27   26  27 1
            28   14  13 1
            29   27  28 1
            30   13  10 2
            31   28  29 1
            32    2   3 1
            33   29  30 1
            34    3   4 2
            35   29  31 1


entry: C11239
name: --- - MK 571 - Verlukast
formula: C26H27ClN2O3S2
kcf:
ATOM        34
            1   C8x C    15.7551  -18.6669
            2   C8y C    15.7551  -20.0673
            3   C8x C    16.9647  -20.7711
            4   C8x C    16.9647  -17.9702
            5   X   Cl   14.5418  -20.7716
            6   C8y C    18.1743  -18.6669
            7   C8y C    18.1684  -20.0673
            8   N5x N    19.3790  -20.7762
            9   C8y C    20.5957  -20.0776
            10  C8x C    20.6018  -18.6772
            11  C8x C    19.3910  -17.9755
            12  C2b C    21.8065  -20.7865
            13  C2b C    23.0232  -20.0879
            14  C8y C    24.2340  -20.7968
            15  C8x C    24.2213  -22.1920
            16  C8x C    25.4321  -22.8939
            17  C8x C    26.6417  -22.2023
            18  C8y C    26.6477  -20.8020
            19  C8x C    25.4441  -20.0932
            20  C1c C    27.8643  -20.1035
            21  S2a S    29.0750  -20.8123
            22  C1b C    30.2917  -20.1138
            23  C1b C    31.5025  -20.8226
            24  C5a C    32.7192  -20.1241
            25  N1c N    33.9298  -20.8329
            26  C1a C    35.1465  -20.1344
            27  C1a C    33.9239  -22.2334
            28  O5a O    32.6551  -18.7236
            29  S2a S    27.8632  -18.7054
            30  C1b C    29.0668  -17.9912
            31  C1b C    29.0538  -16.5980
            32  C6a C    30.2573  -15.8839
            33  O6a O    30.2476  -14.4845
            34  O6a O    31.4765  -16.5726
BOND        36
            1     6   7 2
            2    14  15 1
            3    15  16 2
            4    16  17 1
            5    17  18 2
            6    18  19 1
            7    19  14 2
            8     7   8 1
            9    18  20 1
            10    8   9 2
            11   20  21 1
            12    9  10 1
            13   21  22 1
            14   10  11 2
            15   22  23 1
            16   11   6 1
            17   23  24 1
            18    2   5 1
            19   24  25 1
            20    9  12 1
            21   25  26 1
            22    1   2 1
            23   25  27 1
            24   12  13 2
            25   24  28 2
            26    2   3 2
            27   20  29 1
            28   13  14 1
            29   29  30 1
            30    3   7 1
            31   30  31 1
            32    6   4 1
            33   31  32 1
            34    4   1 2
            35   32  33 1
            36   32  34 2


entry: C11240
name: --- - Rufloxacin
formula: C17H18FN3O3S
kcf:
ATOM        25
            1   C8y C    23.3826  -16.4322
            2   C8y C    22.1579  -17.1122
            3   C8y C    23.3826  -15.0229
            4   N4y N    24.6072  -17.1415
            5   C8y C    20.9626  -16.3960
            6   S2x S    22.1579  -18.5379
            7   C8y C    24.6072  -14.3183
            8   C8x C    22.1579  -14.2541
            9   C8x C    25.8375  -16.4673
            10  C1x C    24.6072  -18.5555
            11  N1y N    19.8149  -17.1122
            12  C8y C    20.9450  -14.9470
            13  C1x C    23.3826  -19.2483
            14  C8y C    25.8375  -15.0358
            15  O5x O    24.6072  -12.9330
            16  C1x C    19.7973  -18.5730
            17  C1x C    18.5670  -16.5443
            18  X   F    19.7729  -14.2541
            19  C6a C    26.9630  -14.4492
            20  C1x C    18.6722  -19.3315
            21  C1x C    17.3646  -17.2712
            22  O6a O    26.9630  -13.0549
            23  O6a O    28.0812  -15.1306
            24  N1y N    17.3646  -18.6980
            25  C1a C    16.1925  -19.4798
BOND        28
            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     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25    8  12 2
            26    9  14 2
            27   10  13 1
            28   21  24 1


entry: C11242
name: --- - Bacterio-chlorophyll a
formula: C55H74MgN4O6
kcf:
ATOM        66
            1   C1b C    15.4583  -18.5958
            2   C1b C    16.1375  -18.2167
            3   C1c C    16.8125  -18.6167
            4   C1b C    17.4917  -18.2333
            5   C1b C    18.1625  -18.6333
            6   C1b C    18.8417  -18.2542
            7   C1c C    19.5167  -18.6500
            8   C1b C    20.1958  -18.2708
            9   C1b C    20.8667  -18.6708
            10  C1b C    21.5458  -18.2917
            11  C1c C    22.2208  -18.6875
            12  C1a C    22.2131  -19.4700
            13  C1a C    22.9035  -18.3050
            14  C1a C    19.5084  -19.4325
            15  C1a C    16.8042  -19.3992
            16  C1b C    14.7958  -18.2042
            17  C2c C    14.1208  -18.5792
            18  C2b C    13.4583  -18.1833
            19  C1b C    12.7833  -18.5583
            20  C1a C    14.1115  -19.3524
            21  O7a O    12.1187  -18.1654
            22  C7a C    12.1332  -17.3933
            23  O7a O    12.8040  -17.0183
            24  C1b C    11.4686  -16.9962
            25  C8y C    13.2820  -12.8025
            26  C8y C    12.5671  -13.1068
            27  N4y N    13.3379  -12.0212
            28  C8y C    14.0456  -13.0930
            29  C8y C    11.8349  -12.8128
            30  C1y C    12.8997  -13.8355
            31  C8y C    14.0984  -11.8391
            32  Z   Mg   12.5319  -11.2014
            33  C8y C    14.5117  -12.4974
            34  C5x C    13.6671  -13.8355
            35  C1y C    11.1414  -13.1634
            36  N5x N    11.7163  -12.0385
            37  C8x C    14.3786  -11.1379
            38  N4y N    11.6561  -10.3602
            39  C1a C    15.2964  -12.4974
            40  O5x O    14.2465  -14.3743
            41  C1y C    10.5879  -12.6023
            42  C8y C    10.9488  -11.9122
            43  C8y C    14.0874  -10.4375
            44  C8y C    11.7583   -9.5901
            45  C8y C    10.8819  -10.4969
            46  C1a C     9.8033  -12.5954
            47  C8x C    10.6370  -11.2221
            48  C1y C    14.4414   -9.7336
            49  N5x N    13.3207  -10.3223
            50  C8y C    11.0503   -9.2533
            51  C8x C    12.4622   -9.2043
            52  C8y C    10.5107   -9.8178
            53  C1y C    13.8845   -9.1940
            54  C8y C    13.1909   -9.5549
            55  C5a C    11.0434   -8.4652
            56  C1a C     9.7260   -9.8178
            57  C1a C    13.8776   -8.4059
            58  C1a C    11.7235   -8.0632
            59  O5a O    10.3563   -8.0793
            60  C1b C    15.2191   -9.6001
            61  C1a C    15.7231  -10.2059
            62  C1b C    11.4750  -13.8292
            63  C7a C    12.8917  -14.6333
            64  O7a O    12.1992  -15.0211
            65  C1a C    12.1911  -15.8189
            66  O7a O    13.5761  -15.0392
BOND        72
            1    21  22 1
            2     5   6 1
            3    22  23 2
            4    11  12 1
            5    22  24 1
            6     1   2 1
            7    11  13 1
            8     6   7 1
            9     7  14 1 #Up
            10    3   4 1
            11    3  15 1 #Up
            12    7   8 1
            13    1  16 1
            14   25  26 2
            15   25  27 1
            16   25  28 1
            17   26  29 1
            18   26  30 1
            19   27  31 1
            20   27  32 1
            21   28  33 2
            22   28  34 1
            23   29  35 1
            24   29  36 2
            25   31  37 2
            26   32  38 1
            27   33  39 1
            28   34  40 2
            29   35  41 1
            30   36  42 1
            31   37  43 1
            32   38  44 1
            33   38  45 1
            34   41  46 1 #Down
            35   42  47 2
            36   43  48 1
            37   43  49 2
            38   44  50 2
            39   44  51 1
            40   45  52 2
            41   48  53 1
            42   49  54 1
            43   50  55 1
            44   52  56 1
            45   53  57 1 #Down
            46   30  34 1
            47   31  33 1
            48   41  42 1
            49   45  47 1
            50   50  52 1
            51   51  54 2
            52   53  54 1
            53   16  17 1
            54   55  58 1
            55    8   9 1
            56   55  59 2
            57   17  18 2
            58   48  60 1 #Up
            59    4   5 1
            60   60  61 1
            61   18  19 1
            62   35  62 1 #Up
            63   62  24 1
            64    9  10 1
            65   30  63 1 #Down
            66   17  20 1
            67   63  64 1
            68    2   3 1
            69   64  65 1
            70   19  21 1
            71   63  66 2
            72   10  11 1


entry: C11243
name: --- - Bacterio-chlorophyll b
formula: C55H72MgN4O6
kcf:
ATOM        66
            1   C1b C    15.4583  -20.1583
            2   C1b C    16.1375  -19.7792
            3   C1c C    16.8125  -20.1792
            4   C1b C    17.4917  -19.7958
            5   C1b C    18.1625  -20.1958
            6   C1b C    18.8417  -19.8167
            7   C1c C    19.5167  -20.2125
            8   C1b C    20.1958  -19.8333
            9   C1b C    20.8667  -20.2333
            10  C1b C    21.5458  -19.8542
            11  C1c C    22.2208  -20.2500
            12  C1a C    22.2131  -21.0325
            13  C1a C    22.9035  -19.8675
            14  C1a C    19.5084  -20.9950
            15  C1a C    16.8042  -20.9617
            16  C1b C    14.7958  -19.7667
            17  C2c C    14.1208  -20.1417
            18  C2b C    13.4583  -19.7458
            19  C1b C    12.7833  -20.1208
            20  C1a C    14.1115  -20.9149
            21  O7a O    12.1187  -19.7279
            22  C7a C    12.1332  -18.9558
            23  O7a O    12.8040  -18.5808
            24  C1b C    11.4686  -18.5587
            25  C8y C    13.2820  -14.3650
            26  C8y C    12.5671  -14.6693
            27  N4y N    13.3379  -13.5837
            28  C8y C    14.0456  -14.6555
            29  C8y C    11.8349  -14.3753
            30  C1y C    12.8997  -15.3980
            31  C8y C    14.0984  -13.4016
            32  Z   Mg   12.5319  -12.7639
            33  C8y C    14.5117  -14.0599
            34  C5x C    13.6671  -15.3980
            35  C1y C    11.1414  -14.7259
            36  N5x N    11.7163  -13.6010
            37  C8x C    14.3786  -12.7004
            38  N4y N    11.6561  -11.9227
            39  C1a C    15.2964  -14.0599
            40  O5x O    14.2465  -15.9368
            41  C1y C    10.5879  -14.1648
            42  C8y C    10.9488  -13.4747
            43  C8y C    14.0874  -12.0000
            44  C8y C    11.7583  -11.1526
            45  C8y C    10.8819  -12.0594
            46  C1a C     9.8033  -14.1579
            47  C8x C    10.6370  -12.7846
            48  C2y C    14.4414  -11.2961
            49  N5x N    13.3207  -11.8848
            50  C8y C    11.0503  -10.8158
            51  C8x C    12.4622  -10.7668
            52  C8y C    10.5107  -11.3803
            53  C1y C    13.8845  -10.7565
            54  C8y C    13.1909  -11.1174
            55  C5a C    11.0434  -10.0277
            56  C1a C     9.7260  -11.3803
            57  C1a C    13.8776   -9.9684
            58  C1a C    11.7235   -9.6257
            59  O5a O    10.3563   -9.6418
            60  C2b C    15.2191  -11.1626
            61  C1a C    15.7231  -11.7684
            62  C1b C    11.4750  -15.3917
            63  C7a C    12.8917  -16.1958
            64  O7a O    12.1992  -16.5836
            65  C1a C    12.1911  -17.3814
            66  O7a O    13.5761  -16.6017
BOND        72
            1    21  22 1
            2     5   6 1
            3    22  23 2
            4    11  12 1
            5    22  24 1
            6     1   2 1
            7    11  13 1
            8     6   7 1
            9     7  14 1 #Up
            10    3   4 1
            11    3  15 1 #Up
            12    7   8 1
            13    1  16 1
            14   25  26 2
            15   25  27 1
            16   25  28 1
            17   26  29 1
            18   26  30 1
            19   27  31 1
            20   27  32 1
            21   28  33 2
            22   28  34 1
            23   29  35 1
            24   29  36 2
            25   31  37 2
            26   32  38 1
            27   33  39 1
            28   34  40 2
            29   35  41 1
            30   36  42 1
            31   37  43 1
            32   38  44 1
            33   38  45 1
            34   41  46 1 #Down
            35   42  47 2
            36   43  48 1
            37   43  49 2
            38   44  50 2
            39   44  51 1
            40   45  52 2
            41   48  53 1
            42   49  54 1
            43   50  55 1
            44   52  56 1
            45   53  57 1 #Down
            46   30  34 1
            47   31  33 1
            48   41  42 1
            49   45  47 1
            50   50  52 1
            51   51  54 2
            52   53  54 1
            53   16  17 1
            54   55  58 1
            55    8   9 1
            56   55  59 2
            57   17  18 2
            58   48  60 2
            59    4   5 1
            60   60  61 1
            61   18  19 1
            62   35  62 1 #Up
            63   62  24 1
            64    9  10 1
            65   30  63 1 #Down
            66   17  20 1
            67   63  64 1
            68    2   3 1
            69   64  65 1
            70   19  21 1
            71   63  66 2
            72   10  11 1


entry: C11244
name: --- - Bacterio-chlorophyll c - Bacterio-chlorophyll d - Bacterio-chlorophyll e
formula: C45H51MgN4O4R3
comment: Bacterio-chlorophyll c,d,e core structure
kcf:
ATOM        57
            1   C1b C    16.8083  -19.8375
            2   C2b C    17.4833  -19.4583
            3   C2c C    18.1542  -19.8542
            4   C1b C    18.8292  -19.4792
            5   C1b C    19.5000  -19.8750
            6   C2b C    20.1750  -19.4958
            7   C2c C    20.8417  -19.8917
            8   C1a C    21.5167  -19.5125
            9   C1a C    20.8334  -20.6700
            10  C1a C    18.1459  -20.6325
            11  C1b C    16.1500  -19.4458
            12  C2c C    15.4792  -19.8208
            13  C2b C    14.8167  -19.4292
            14  C1b C    14.1458  -19.8000
            15  C1a C    15.4699  -20.5899
            16  O7a O    13.4895  -19.4071
            17  C7a C    13.4999  -18.6391
            18  O7a O    14.1707  -18.2683
            19  C1b C    12.8394  -18.2462
            20  C8y C    14.6445  -14.0733
            21  C8y C    13.9337  -14.3818
            22  N4y N    14.7004  -13.2962
            23  C8y C    15.4039  -14.3638
            24  C8y C    13.2057  -14.0878
            25  C1x C    14.2664  -15.1064
            26  C8y C    15.4526  -13.1182
            27  Z   Mg   13.8986  -12.4848
            28  C8y C    15.8659  -13.7724
            29  C5x C    15.0296  -15.1064
            30  C1y C    12.5164  -14.4342
            31  N5x N    13.0829  -13.3177
            32  C8x C    15.7328  -12.4212
            33  N4y N    13.0270  -11.6477
            34  R   R    16.6464  -13.7724
            35  O5x O    15.6007  -15.6410
            36  C1y C    11.9629  -13.8773
            37  C8y C    12.3238  -13.1914
            38  C8y C    15.4457  -11.7250
            39  C8y C    13.1250  -10.8776
            40  C8y C    12.2569  -11.7844
            41  C1a C    11.1824  -13.8704
            42  C8y C    12.0120  -12.5055
            43  C1y C    15.7956  -11.0211
            44  N5x N    14.6790  -11.6056
            45  C8y C    12.4253  -10.5491
            46  C8x C    13.8289  -10.5001
            47  C8y C    11.8898  -11.1053
            48  C1y C    15.2428  -10.4857
            49  C8y C    14.5534  -10.8466
            50  C1c C    12.4184   -9.7611
            51  C1a C    11.1094  -11.1053
            52  C1a C    15.2359   -9.7017
            53  C1a C    13.0944   -9.3632
            54  O1a O    11.7355   -9.3793
            55  R   R    16.5691  -10.8918
            56  C1b C    12.8500  -15.0958
            57  R   R    11.2542  -12.5000
BOND        63
            1     2   3 2
            2     1  11 1
            3     5   6 1
            4    11  12 1
            5     1   2 1
            6    12  13 2
            7     6   7 2
            8    13  14 1
            9     3   4 1
            10   12  15 1
            11    7   8 1
            12   14  16 1
            13   20  21 2
            14   20  22 1
            15   20  23 1
            16   21  24 1
            17   21  25 1
            18   22  26 1
            19   22  27 1
            20   23  28 2
            21   23  29 1
            22   24  30 1
            23   24  31 2
            24   26  32 2
            25   27  33 1
            26   28  34 1
            27   29  35 2
            28   30  36 1
            29   31  37 1
            30   32  38 1
            31   33  39 1
            32   33  40 1
            33   36  41 1 #Down
            34   37  42 2
            35   38  43 1
            36   38  44 2
            37   39  45 2
            38   39  46 1
            39   40  47 2
            40   43  48 1
            41   44  49 1
            42   45  50 1
            43   47  51 1
            44   48  52 1
            45   25  29 1
            46   26  28 1
            47   36  37 1
            48   40  42 1
            49   45  47 1
            50   46  49 2
            51   48  49 1
            52   16  17 1
            53   50  53 1
            54    7   9 1
            55   50  54 1
            56   17  18 2
            57   43  55 1
            58    4   5 1
            59   30  56 1 #Up
            60   56  19 1
            61   17  19 1
            62    3  10 1
            63   42  57 1


entry: C11245
name: --- - Glucuronosyletoposide - Etoposide glucuronide
formula: C35H39O19
kcf:
ATOM        54
            1   C1y C     6.8252   -5.0901
            2   C1y C     7.5334   -5.5073
            3   O2x O     6.8343   -4.2662
            4   C6a C     6.1081   -5.4926
            5   C1y C     8.2536   -5.1065
            6   O1a O     7.5274   -6.3328
            7   C1y C     7.5514   -3.8596
            8   O0  O     6.0944   -6.3176 #-
            9   O6a O     5.3970   -5.0736
            10  C1y C     8.2595   -4.2809
            11  O1a O     8.9617   -5.5237
            12  O1a O     8.9797   -3.8761
            13  O2a O     7.5527   -3.0375
            14  C1y C     7.5355   -0.0542
            15  C8y C     6.8776    0.3217
            16  C1y C     8.1934    0.3286
            17  C8y C     7.5424   -0.8017
            18  C8y C     6.8707    1.0762
            19  C8x C     6.2266   -0.0508
            20  C1y C     8.1831    1.0900
            21  C7x C     8.9168    0.1044
            22  C8x C     6.8983   -1.1810
            23  C8x C     8.1831   -1.1707
            24  C1y C     7.5217    1.4616
            25  C8x C     6.2197    1.4478
            26  C8y C     5.5714    0.3251
            27  C1x C     8.9030    1.3306
            28  O7x O     9.3547    0.7176
            29  O7x O     9.1616   -0.5983
            30  C8y C     6.8948   -1.9251
            31  C8y C     8.1934   -1.9148
            32  O2a O     6.8810    2.7402
            33  C8y C     5.5714    1.0693
            34  O2x O     4.8617    0.0941
            35  C8y C     7.5492   -2.2900
            36  O2a O     6.2508   -2.3003
            37  O2a O     8.8409   -2.2796
            38  C1y C     6.2059    2.2781
            39  O2x O     4.8617    1.2927
            40  C1x C     4.4315    0.7003
            41  C1a C     5.6025   -1.9320
            42  C1a C     9.4858   -1.9044
            43  O2x O     5.6128    2.9775
            44  C1y C     5.4100    2.5609
            45  C1y C     4.3832    2.5954
            46  C1y C     4.0625    2.1609
            47  O1a O     5.4100    1.8168
            48  C1y C     3.5736    2.8333
            49  C1x C     3.7839    3.2499
            50  O1a O     3.3391    2.3574
            51  O2x O     2.2294    2.4333
            52  O2x O     2.5501    2.8678
            53  C1y C     1.7405    3.0982
            54  C1a C     0.9964    3.0982
BOND        61
            1     1   3 1
            2     1   4 1 #Up
            3     2   5 1
            4     2   6 1 #Down
            5     3   7 1
            6     4   8 1
            7     4   9 2
            8     5  10 1
            9     5  11 1 #Up
            10    7  13 1 #Up
            11   10  12 1 #Down
            12    7  10 1
            13    1   2 1
            14   14  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   18  25 1
            25   19  26 2
            26   20  27 1
            27   21  28 1
            28   21  29 2
            29   22  30 2
            30   23  31 1
            31   24  32 1 #Up
            32   25  33 2
            33   26  34 1
            34   30  35 1
            35   30  36 1
            36   31  37 1
            37   32  38 1
            38   33  39 1
            39   34  40 1
            40   35  13 1
            41   36  41 1
            42   37  42 1
            43   38  43 1
            44   38  44 1
            45   43  45 1
            46   44  46 1
            47   44  47 1
            48   45  48 1
            49   45  49 1
            50   46  50 1
            51   48  51 1
            52   49  52 1
            53   51  53 1
            54   53  54 1
            55   20  24 1
            56   26  33 1
            57   27  28 1
            58   31  35 2
            59   39  40 1
            60   46  48 1
            61   52  53 1


entry: C11246
name: --- - 6alpha-Glucuronosylhyodeoxycholate
formula: C30H47O10
kcf:
ATOM        40
            1   O2a O    13.6266   -8.4280
            2   O2x O    12.9260   -9.7124
            3   C1y C    12.9260  -10.5291
            4   C1y C    13.6339  -10.9333
            5   C1y C    14.3418  -10.5291
            6   C1y C    14.3418   -9.7124
            7   C1y C    13.6339   -9.3000
            8   C6a C    12.2202  -10.9337
            9   O0  O    11.5096  -10.5299 #-
            10  O6a O    12.2206  -11.7504
            11  O1a O    13.6350  -11.7500
            12  O1a O    15.0482  -10.9328
            13  O1a O    15.0482   -9.3005
            14  C1y C    14.3266   -6.3878
            15  C1y C    15.0376   -5.9767
            16  C1y C    13.6259   -5.9802
            17  C1x C    14.3266   -7.1988
            18  C1z C    15.0480   -5.1760
            19  C1x C    16.4142   -5.9940
            20  C1z C    12.9113   -6.3878
            21  C1x C    13.6259   -5.1656
            22  C1y C    13.6259   -7.5988
            23  C1y C    15.7411   -4.7932
            24  C1x C    14.3266   -4.7656
            25  C1a C    15.0583   -4.3684
            26  C1x C    16.4211   -5.1967
            27  C1y C    12.9044   -7.1885
            28  C1x C    12.2141   -5.9802
            29  C1a C    12.9113   -5.5698
            30  C1c C    15.7549   -3.9857
            31  C1x C    12.2038   -7.5885
            32  C1x C    11.4996   -6.3878
            33  C1b C    16.4591   -3.5884
            34  C1a C    15.0549   -3.3918
            35  C1y C    11.4892   -7.1885
            36  C1b C    17.1529   -4.0064
            37  O1a O    10.7747   -7.5885
            38  C6a C    17.8605   -3.6132
            39  O6a O    18.5543   -4.0270
            40  O6a O    17.8708   -2.8056
BOND        44
            1     5   6 1
            2     6   7 1
            3     7   2 1
            4     3   8 1 #Up
            5     8   9 1
            6     8  10 2
            7     4  11 1 #Down
            8     5  12 1 #Up
            9     6  13 1 #Down
            10    7   1 1 #Up
            11    2   3 1
            12    3   4 1
            13    4   5 1
            14   14  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1
            24   18  25 1 #Up
            25   19  26 1
            26   20  27 1
            27   20  28 1
            28   20  29 1 #Up
            29   23  30 1
            30   27  31 1
            31   28  32 1
            32   30  33 1
            33   30  34 1 #Down
            34   31  35 1
            35   33  36 1
            36   35  37 1 #Down
            37   36  38 1
            38   38  39 1
            39   38  40 2
            40   21  24 1
            41   22  27 1
            42   23  26 1
            43   32  35 1
            44   22   1 1 #Down


entry: C11248
name: --- - DU-6859 - Sitafloxacin
formula: C19H18ClF2N3O3
kcf:
ATOM        28
            1   C1z C    22.4460  -18.0915
            2   C1x C    21.7405  -16.8781
            3   C1x C    21.0455  -18.1028
            4   C8y C    28.2126  -17.8815
            5   N4y N    29.4269  -18.5762
            6   C8y C    27.0043  -18.5821
            7   C8y C    28.2068  -16.4862
            8   C1y C    29.4153  -19.9773
            9   C8x C    30.6295  -17.8699
            10  C8y C    25.7958  -17.8815
            11  X   Cl   26.9926  -19.9773
            12  C8y C    29.4153  -15.7798
            13  C8x C    27.0043  -15.7856
            14  C1y C    30.1042  -21.1916
            15  C1x C    28.7030  -21.2441
            16  C8y C    30.6937  -16.4745
            17  N1y N    24.6107  -18.7748
            18  C8y C    25.7958  -16.4862
            19  O5x O    29.3977  -14.3904
            20  C6a C    31.8263  -15.7798
            21  C1x C    23.7759  -17.6479
            22  C1x C    23.7992  -19.9132
            23  X   F    24.5814  -15.7915
            24  O6a O    33.0290  -16.4862
            25  O6a O    31.8205  -14.3846
            26  C1y C    22.4622  -19.4869
            27  X   F    31.3067  -21.9019
            28  N1a N    21.3394  -20.3175
BOND        32
            1     1   2 1
            2     1   3 1
            3     4   5 1
            4     4   6 2
            5     4   7 1
            6     5   8 1 #Up
            7     5   9 1
            8     6  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 2
            12    8  14 1
            13    8  15 1
            14    9  16 2
            15   10  17 1
            16   10  18 2
            17   12  19 2
            18   16  20 1
            19   17  21 1
            20   17  22 1
            21   18  23 1
            22   20  24 1
            23   20  25 2
            24   21   1 1
            25   22  26 1
            26   12  16 1
            27   13  18 1
            28   14  15 1
            29    1  26 1
            30    3   2 1
            31   14  27 1 #Up
            32   26  28 1 #Up


entry: C11249
name: --- - Cyclohexane
formula: C6H12
kcf:
ATOM        6
            1   C1x C     2.2625  -15.3500
            2   C1x C     2.2625  -16.1750
            3   C1x C     2.9787  -16.5875
            4   C1x C     3.6907  -16.1750
            5   C1x C     3.6907  -15.3500
            6   C1x C     2.9787  -14.9375
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   1 1


entry: C11250
name: --- - Demecolcine - Colcemid
formula: C21H25NO5
kcf:
ATOM        27
            1   C8y C     7.8941   -3.1579
            2   C2y C     8.5611   -3.6517
            3   C8y C     7.1969   -3.5931
            4   C8y C     7.8768   -2.3358
            5   C2y C     9.3591   -3.4448
            6   C2x C     8.2259   -4.4083
            7   C8y C     6.4712   -3.2027
            8   O2a O     7.2245   -4.4152
            9   C8x C     7.1486   -1.9419
            10  C1x C     8.5059   -1.8005
            11  C1y C     9.6943   -2.6917
            12  C2x C    10.0225   -3.9421
            13  C2x C     8.6094   -5.1443
            14  C8y C     6.4471   -2.3772
            15  O2a O     5.7698   -3.6379
            16  C1a C     6.5230   -4.8504
            17  C1x C     9.3177   -1.9592
            18  N1b N    10.4681   -3.1096
            19  C5x C    10.0536   -4.7677
            20  C2y C     9.4211   -5.2995
            21  O2a O     5.7216   -1.9867
            22  C1a C     5.0449   -3.2475
            23  O5x O    10.8060   -5.0995
            24  O2a O     9.6322   -6.0974
            25  C1a C     5.6940   -1.1612
            26  C1a C     9.0445   -6.6781
            27  C1a C    11.2134   -2.6494
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 2
            20   14  21 1
            21   15  22 1
            22   19  23 2
            23   20  24 1
            24   21  25 1
            25   24  26 1
            26    9  14 2
            27   11  17 1
            28   19  20 1
            29   18  27 1


entry: C11251
name: --- - Cholesteryl palmitate
formula: C43H76O2
kcf:
ATOM        45
            1   C1x C    13.1875  -16.2542
            2   C1y C    13.1875  -17.0709
            3   C1x C    13.8995  -17.4792
            4   C1x C    13.8995  -15.8459
            5   C1z C    14.6032  -16.2542
            6   C2y C    14.5997  -17.0709
            7   C2x C    15.3040  -17.4822
            8   C1x C    16.0119  -17.0770
            9   C1y C    15.3110  -15.8489
            10  C1y C    16.0119  -16.2620
            11  C1x C    16.0254  -14.6330
            12  C1x C    15.3178  -15.0344
            13  C1z C    16.7305  -15.0461
            14  C1y C    16.7205  -15.8581
            15  C1x C    18.1248  -15.8753
            16  C1x C    18.1347  -15.0633
            17  C1y C    17.4376  -14.6487
            18  O7a O    12.4791  -17.4750
            19  C7a C    11.7708  -17.0667
            20  C1b C    11.0583  -17.4708
            21  C1b C    10.3499  -17.0625
            22  O7a O    11.7666  -16.2500
            23  C1a C    14.5958  -15.4376
            24  C1c C    17.4333  -13.8292
            25  C1b C    18.1375  -13.4167
            26  C1b C    18.8458  -13.8250
            27  C1b C    19.5500  -13.4125
            28  C1c C    20.2541  -13.8208
            29  C1a C    20.2499  -14.6375
            30  C1a C    20.9583  -13.4084
            31  C1a C    16.7250  -14.2292
            32  C1b C     9.6444  -17.4718
            33  C1b C     8.9377  -17.0644
            34  C1b C     8.2279  -17.4737
            35  C1b C     7.5212  -17.0664
            36  C1b C     6.8156  -17.4756
            37  C1b C     6.8167  -18.2923
            38  C1b C     7.5234  -18.6997
            39  C1b C     8.2250  -18.2875
            40  C1b C     8.9333  -18.6917
            41  C1b C     9.6375  -18.2833
            42  C1b C    10.3417  -18.6875
            43  C1b C    11.0458  -18.2792
            44  C1a C    11.7542  -18.6833
            45  C1a C    16.7249  -13.4248
BOND        48
            1    16  17 1
            2     5  23 1 #Up
            3    17  13 1
            4    17  24 1
            5    14  15 1
            6     8  10 1
            7     2  18 1 #Up
            8    24  25 1
            9     9   5 1
            10   25  26 1
            11   18  19 1
            12   26  27 1
            13    5   4 1
            14   27  28 1
            15   19  20 1
            16   28  29 1
            17    4   1 1
            18   28  30 1
            19   20  21 1
            20    1   2 1
            21   13  31 1 #Up
            22   21  32 1
            23    9  10 1
            24   32  33 1
            25   19  22 2
            26   33  34 1
            27   10  14 1
            28   34  35 1
            29   13  11 1
            30   35  36 1
            31   11  12 1
            32   36  37 1
            33   12   9 1
            34   37  38 1
            35    2   3 1
            36   38  39 1
            37    3   6 1
            38   39  40 1
            39    5   6 1
            40   40  41 1
            41    6   7 2
            42   41  42 1
            43    7   8 1
            44   42  43 1
            45   13  14 1
            46   43  44 1
            47   15  16 1
            48   24  45 1 #Down


entry: C11252
name: --- - Chloroneb
formula: C8H8Cl2O2
kcf:
ATOM        12
            1   C8x C     3.7667   -6.7167
            2   C8y C     3.7667   -7.5417
            3   C8y C     4.4829   -7.9542
            4   C8x C     5.1949   -7.5417
            5   C8y C     5.1949   -6.7167
            6   C8y C     4.4829   -6.3042
            7   X   Cl    4.4750   -5.4792
            8   X   Cl    4.4750   -8.7792
            9   O2a O     5.9042   -6.3000
            10  O2a O     3.0500   -7.9500
            11  C1a C     2.3333   -7.5375
            12  C1a C     6.6167   -6.7125
BOND        12
            1     6   1 1
            2     6   7 1
            3     1   2 2
            4     3   8 1
            5     2   3 1
            6     5   9 1
            7     3   4 2
            8     2  10 1
            9     4   5 1
            10   10  11 1
            11    5   6 2
            12    9  12 1


entry: C11253
name: --- - Cefsulodin
formula: C22H20N4O8S2
kcf:
ATOM        36
            1   C1y C    21.6277  -15.8074
            2   N1y N    21.6277  -17.2070
            3   C2y C    22.8399  -17.9067
            4   C2y C    24.0521  -17.2070
            5   C1x C    24.0521  -15.8074
            6   S2x S    22.8399  -15.1076
            7   C1y C    20.2280  -15.8074
            8   C5x C    20.2280  -17.2070
            9   N1b N    19.0160  -15.1076
            10  C5a C    17.8035  -15.8074
            11  O5a O    17.8035  -17.2070
            12  O5x O    19.0160  -17.9067
            13  C1c C    16.5914  -15.1076
            14  C1b C    25.2828  -17.9179
            15  C6a C    22.8399  -19.3063
            16  O6a O    21.6108  -20.0160
            17  O0  O    24.0351  -19.9965 #-
            18  N5y N    26.4920  -17.2200 #+
            19  C8x C    27.7044  -17.9200
            20  C8x C    28.9169  -17.2200
            21  C8y C    28.9169  -15.8201
            22  C8x C    27.7044  -15.1201
            23  C8x C    26.4920  -15.8201
            24  C5a C    30.1237  -15.1233
            25  N1a N    31.3161  -15.8119
            26  O5a O    30.1238  -13.7199
            27  S4a S    15.3726  -15.8113
            28  C8y C    16.5914  -13.7200
            29  O3c O    15.3723  -17.2197
            30  O3c O    15.3726  -14.4113
            31  O1d O    13.9726  -15.8113
            32  C8x C    17.8028  -13.0206
            33  C8x C    17.8028  -11.6206
            34  C8x C    16.5903  -10.9206
            35  C8x C    15.3790  -11.6200
            36  C8x C    15.3790  -13.0200
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   14  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 2
            29   13  27 1
            30   13  28 1 #Down
            31   27  29 2
            32   27  30 2
            33   27  31 1
            34   28  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   28  36 1


entry: C11254
name: --- - Carmine - Carminic acid
formula: C22H20O13
kcf:
ATOM        35
            1   C8y C     7.5000   -4.6208
            2   C8y C     7.5000   -5.4500
            3   C8y C     8.2204   -5.8666
            4   C8y C     8.2204   -4.2083
            5   C8y C     8.9365   -4.6208
            6   C8y C     8.9330   -5.4500
            7   C5x C     9.6499   -5.8697
            8   C5x C     9.6569   -4.2114
            9   C8y C    10.3738   -4.6269
            10  C8y C    10.3664   -5.4540
            11  C8x C    11.0793   -5.8759
            12  C8y C    11.7957   -5.4669
            13  C8y C    11.8073   -4.6398
            14  C8y C    11.0942   -4.2220
            15  O5x O     9.6500   -3.3791
            16  O5x O     9.6417   -6.6958
            17  C1a C    11.0875   -3.3916
            18  C6a C    12.5167   -4.2208
            19  O6a O    13.2334   -4.6333
            20  O6a O    12.5125   -3.3916
            21  O1a O    12.5083   -5.8833
            22  O1a O     8.2214   -3.3791
            23  O1a O     8.2125   -6.6958
            24  O1a O     6.7791   -5.8625
            25  C1y C     6.7841   -4.2030
            26  O2x O     6.7929   -3.3719
            27  C1y C     6.0812   -2.9468
            28  C1y C     5.3566   -3.3567
            29  C1y C     5.3478   -4.1878
            30  C1y C     6.0637   -4.6088
            31  C1b C     6.0838   -2.1153
            32  O1a O     4.6408   -2.9274
            33  O1a O     4.6211   -4.5857
            34  O1a O     6.8000   -1.7086
            35  O1a O     6.0451   -5.4328
BOND        38
            1    14  17 1
            2     9   8 1
            3    13  18 1
            4     8   5 1
            5    18  19 1
            6     5   4 2
            7    18  20 2
            8     4   1 1
            9    12  21 1
            10    4  22 1
            11    1   2 2
            12    3  23 1
            13    2   3 1
            14    2  24 1
            15    3   6 2
            16    9  10 2
            17   10  11 1
            18   11  12 2
            19   12  13 1
            20   13  14 2
            21   25  26 1
            22   26  27 1
            23   27  28 1
            24   28  29 1
            25   29  30 1
            26   30  25 1
            27   14   9 1
            28   27  31 1 #Up
            29    5   6 1
            30   28  32 1 #Down
            31    8  15 2
            32   29  33 1 #Up
            33   25   1 1 #Down
            34    6   7 1
            35    7  16 2
            36   31  34 1
            37    7  10 1
            38   30  35 1 #Down


entry: C11255
name: --- - Carboxin
formula: C12H13NO2S
kcf:
ATOM        16
            1   C8y C     7.1083   -7.1333
            2   C8x C     7.1125   -7.9624
            3   C8x C     6.3959   -8.3827
            4   C8x C     5.6752   -7.9696
            5   C8x C     5.6710   -7.1405
            6   C8x C     6.3876   -6.7244
            7   C1x C    10.6916   -5.9124
            8   C1x C    10.6916   -6.7416
            9   S2x S     9.9713   -7.1541
            10  C2y C     9.2551   -6.7416
            11  C2y C     9.2551   -5.9124
            12  O2x O     9.9713   -5.4958
            13  C1a C     8.5362   -5.4963
            14  C5a C     8.5375   -7.1458
            15  N1b N     7.8291   -6.7291
            16  O5a O     8.5307   -7.9749
BOND        17
            1     5   6 2
            2     7   8 1
            3     8   9 1
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12   7 1
            8     6   1 1
            9    11  13 1
            10   10  14 1
            11    1   2 2
            12   14  15 1
            13   15   1 1
            14    2   3 1
            15   14  16 2
            16    3   4 2
            17    4   5 1


entry: C11256
name: --- - Calpeptin - N-Cbz-leu-nleu-al
formula: C20H30N2O4
kcf:
ATOM        26
            1   C8x C     5.6708   -8.6583
            2   C8x C     5.6708   -9.4875
            3   C8x C     6.3912   -9.9000
            4   C8x C     7.1074   -9.4875
            5   C8x C     7.1074   -8.6583
            6   C8y C     6.3912   -8.2417
            7   C1b C     6.3922   -7.4125
            8   O7a O     7.1114   -7.0009
            9   C7a C     7.8253   -7.4143
            10  N1b N     8.5445   -7.0027
            11  O7a O     7.8243   -8.2435
            12  C1c C     8.5455   -6.1735
            13  C5a C     9.2647   -5.7578
            14  O5a O     9.2657   -4.9286
            15  N1b N     9.9828   -6.1753
            16  C1b C     7.8274   -5.7560
            17  C1c C     7.8285   -4.9268
            18  C1a C     7.1145   -4.5134
            19  C1a C     8.5476   -4.5152
            20  C1c C    10.7020   -5.7596
            21  C4a C    11.4201   -6.1772
            22  O4a O    12.1392   -5.7614
            23  C1b C    10.7030   -4.9304
            24  C1b C    11.4222   -4.5188
            25  C1b C    12.1403   -4.9322
            26  C1a C    12.8594   -4.5206
BOND        26
            1    12  13 1
            2    13  14 2
            3     6   7 1
            4    13  15 1
            5     1   2 2
            6    12  16 1 #Up
            7     7   8 1
            8    16  17 1
            9     2   3 1
            10   17  18 1
            11    8   9 1
            12   17  19 1
            13    3   4 2
            14   15  20 1
            15    9  10 1
            16   20  21 1
            17    4   5 1
            18   21  22 2
            19    9  11 2
            20   20  23 1 #Up
            21    5   6 2
            22   23  24 1
            23   10  12 1
            24   24  25 1
            25    6   1 1
            26   25  26 1


entry: C11257
name: --- - Calcein AM
formula: C46H46N2O23
kcf:
ATOM        71
            1   C1z C    12.7253  -15.8145
            2   C7x C    13.4243  -16.9605
            3   O7x O    13.4902  -16.1351
            4   C8y C    12.0049  -15.4018
            5   C8y C    13.4477  -15.4053
            6   C8y C    12.0083  -14.5667
            7   C8x C    11.2904  -15.8122
            8   C8y C    13.4546  -14.5736
            9   C8x C    14.1725  -15.8122
            10  C8x C    11.2904  -14.1453
            11  O2x O    12.7332  -14.1487
            12  C8y C    10.5655  -15.4018
            13  C8x C    14.1794  -14.1591
            14  C8y C    14.8905  -15.4156
            15  C8y C    10.5655  -14.5667
            16  C8y C    14.8974  -14.5874
            17  C8y C    12.6188  -17.1517
            18  C8y C    12.1904  -16.4460
            19  C8x C    11.3665  -16.4626
            20  C8x C    10.9710  -17.1849
            21  C8x C    11.3953  -17.8907
            22  C8x C    12.2191  -17.8741
            23  O7x O    14.0550  -17.4971
            24  O7a O     9.8508  -14.1504
            25  O7a O    15.6203  -14.1782
            26  C7a C     9.8503  -13.3212
            27  C1a C     9.1314  -12.9092
            28  O7a O    10.5646  -12.9083
            29  C7a C    15.6289  -13.3491
            30  C1a C    16.3477  -12.9440
            31  O7a O    14.9146  -12.9291
            32  C1b C     9.8500  -15.8125
            33  N1c N     9.1333  -15.4042
            34  C1b C     8.4167  -15.8167
            35  C1b C    15.6000  -15.8250
            36  N1c N    16.3167  -15.4125
            37  C1b C    17.0333  -15.8250
            38  C1b C     9.1315  -14.5750
            39  C1b C    16.3167  -14.5833
            40  C7a C    17.0353  -14.1667
            41  O7a O    17.7539  -14.5833
            42  C1b C    18.4726  -14.1667
            43  C7a C    17.0323  -16.6542
            44  C7a C     8.4177  -16.6458
            45  C7a C     8.4120  -14.1599
            46  O7a O     7.6943  -14.5781
            47  C1b C     6.9747  -14.1630
            48  O7a O    17.0292  -13.3333
            49  O7a O     8.4042  -13.3292
            50  O7a O    17.7505  -17.0717
            51  C1b C    17.7495  -17.9009
            52  O7a O    16.3132  -17.0700
            53  O7a O     7.6995  -17.0634
            54  C1b C     7.7005  -17.8925
            55  O7a O     9.1368  -17.0616
            56  O7a O    19.1912  -14.5833
            57  C7a C    19.9099  -14.1667
            58  C1a C    20.6285  -14.5833
            59  O7a O    19.9099  -13.3375
            60  O7a O     6.2570  -14.5813
            61  C7a C     5.5374  -14.1662
            62  C1a C     4.8197  -14.5844
            63  O7a O     5.5356  -13.3370
            64  O7a O    18.4676  -18.3142
            65  C7a C    18.4667  -19.1434
            66  C1a C    19.1848  -19.5609
            67  O7a O    17.7475  -19.5592
            68  O7a O     6.9824  -18.3059
            69  C7a C     6.9833  -19.1350
            70  C1a C     6.2652  -19.5526
            71  O7a O     7.7025  -19.5509
BOND        75
            1    13  16 2
            2    33  34 1
            3     8  11 1
            4    14  35 1
            5    12  15 1
            6    35  36 1
            7    14  16 1
            8    36  37 1
            9     2   3 1
            10   33  38 1
            11    3   1 1
            12   36  39 1
            13   39  40 1
            14    1  18 1
            15   40  41 1
            16   17   2 1
            17   41  42 1
            18    1   4 1
            19   37  43 1
            20   17  18 2
            21   34  44 1
            22   18  19 1
            23   38  45 1
            24   19  20 2
            25   45  46 1
            26   20  21 1
            27   46  47 1
            28   21  22 2
            29   40  48 2
            30   22  17 1
            31   45  49 2
            32    1   5 1
            33   43  50 1
            34    2  23 2
            35   50  51 1
            36    4   6 2
            37   43  52 2
            38   15  24 1
            39   44  53 1
            40    4   7 1
            41   53  54 1
            42   16  25 1
            43   44  55 2
            44    5   8 2
            45   42  56 1
            46   24  26 1
            47   56  57 1
            48    5   9 1
            49   57  58 1
            50   26  27 1
            51   57  59 2
            52    6  10 1
            53   47  60 1
            54   26  28 2
            55   60  61 1
            56    6  11 1
            57   61  62 1
            58   25  29 1
            59   61  63 2
            60    7  12 2
            61   51  64 1
            62   29  30 1
            63   64  65 1
            64    8  13 1
            65   65  66 1
            66   29  31 2
            67   65  67 2
            68    9  14 2
            69   54  68 1
            70   12  32 1
            71   68  69 1
            72   10  15 2
            73   69  70 1
            74   32  33 1
            75   69  71 2


entry: C11258
name: --- - Bitertanol
formula: C20H23N3O2
kcf:
ATOM        25
            1   C8x C     9.0916   -6.9667
            2   C8y C     9.0916   -7.7958
            3   C8x C     8.3713   -8.2125
            4   C8x C     7.6551   -7.7958
            5   C8y C     7.6551   -6.9667
            6   C8x C     8.3713   -6.5542
            7   O2a O     6.9416   -6.5542
            8   C1c C     6.2250   -6.9625
            9   C1c C     5.5083   -6.5500
            10  C1d C     4.7958   -6.9583
            11  C1a C     4.0791   -6.5458
            12  N4y N     6.2242   -7.7965
            13  C8x C     6.8947   -8.2871
            14  N5x N     6.6381   -9.0754
            15  C8x C     5.8089   -9.0734
            16  N5x N     5.5515   -8.2841
            17  O1a O     5.5125   -5.7208
            18  C1a C     4.0833   -7.3667
            19  C1a C     4.7917   -7.7833
            20  C8y C     9.8040   -8.2038
            21  C8x C     9.8043   -9.0288
            22  C8x C    10.5190   -9.4410
            23  C8x C    11.2333   -9.0282
            24  C8x C    11.2329   -8.2032
            25  C8x C    10.5182   -7.7910
BOND        27
            1     5   7 1
            2     1   2 2
            3    12  13 1
            4    13  14 2
            5    14  15 1
            6    15  16 2
            7    16  12 1
            8     8  12 1
            9     7   8 1
            10    2   3 1
            11    9  17 1
            12    8   9 1
            13   10  18 1
            14    3   4 2
            15   10  19 1
            16    9  10 1
            17    4   5 1
            18   10  11 1
            19    5   6 2
            20    6   1 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  20 1
            27    2  20 1


entry: C11259
name: --- - Bicozamycin - Bicyclomycin
formula: C12H18N2O7
kcf:
ATOM        21
            1   C2y C    -2.6042   -6.3917
            2   C2a C    -3.4292   -6.3917
            3   C1z C     2.5125   -5.1417
            4   C1c C     3.2250   -4.7250
            5   C5x C     1.6292   -6.6625
            6   O5x O     2.0375   -7.3750
            7   C5x C    -0.1167   -3.6292
            8   O5x O    -0.5333   -2.9125
            9   O2x O     1.0542   -5.1333
            10  N1x N     1.6375   -3.6292
            11  C1z C    -0.9958   -5.1458
            12  N1x N    -0.1208   -6.6625
            13  C1x C    -0.4083   -5.1292
            14  C1x C    -1.1417   -6.3917
            15  O1a O     3.9375   -5.1375
            16  C1d C     3.2208   -3.9000
            17  C1a C     2.5042   -3.4875
            18  O1a O    -1.4125   -4.4292
            19  O1a O     3.2167   -3.0750
            20  C1b C     3.9333   -3.4833
            21  O1a O     4.6458   -3.8958
BOND        22
            1    11  12 1
            2    12   5 1
            3     7   8 2
            4     9  13 1
            5     1   2 2
            6    13  14 1
            7     1  14 1
            8    11   1 1 #Up
            9     3   9 1 #Up
            10    4  15 1
            11    5   6 2
            12    4  16 1
            13    7  10 1
            14   16  17 1
            15   10   3 1
            16   11  18 1
            17    3   5 1
            18   16  19 1
            19    3   4 1
            20   16  20 1
            21    7  11 1
            22   20  21 1


entry: C11260
name: --- - 2-Amino-2-methyl-1,3-propandiol - Aminomethyl propanediol
formula: C4H11NO2
kcf:
ATOM        7
            1   C1d C     5.0561  -12.0495
            2   C1b C     4.3887  -11.6639
            3   C1a C     5.0561  -12.8376
            4   C1b C     5.7237  -11.6742
            5   N1a N     5.0803  -10.9784
            6   O1a O     3.7169  -12.0495
            7   O1a O     6.4057  -12.0598
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     4   7 1


entry: C11261
name: --- - 3-Amino-1,2,4-triazole - Amitrole - Aminotriazole - 2-Amino-1,3,4-triazole
formula: C2H4N4
kcf:
ATOM        6
            1   N4x N     5.0667  -11.4666
            2   C8x C     4.3958  -11.9473
            3   N5x N     4.6469  -12.7342
            4   C8y C     5.4730  -12.7370
            5   N5x N     5.7297  -11.9519
            6   N1a N     5.9562  -13.4057
BOND        6
            1     2   3 2
            2     1   2 1
            3     3   4 1
            4     4   5 2
            5     5   1 1
            6     4   6 1


entry: C11262
name: --- - 5-Azacytidine - Azacitidine
formula: C8H12N4O5
kcf:
ATOM        17
            1   C1y C    27.2271  -18.2616
            2   N4y N    28.5601  -17.8289
            3   C1y C    26.7944  -19.5889
            4   O2x O    26.0928  -17.4373
            5   C1y C    25.3911  -19.5889
            6   C1y C    24.9584  -18.2616
            7   O1a O    24.5727  -20.7229
            8   C1b C    23.6255  -17.8289
            9   O1a O    22.5907  -18.7703
            10  O1a O    27.6160  -20.7208
            11  C8x C    28.5601  -16.4299
            12  C8y C    29.7717  -18.5284
            13  N5x N    30.9833  -17.8289
            14  C8y C    30.9833  -16.4299
            15  N5x N    29.7717  -15.7304
            16  O5x O    29.7715  -19.9361
            17  N1a N    32.1952  -15.7302
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1 #Down
            7     6   8 1 #Up
            8     8   9 1
            9     5   6 1
            10    3  10 1 #Down
            11    2  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   11  15 2
            17   12  16 2
            18   14  17 1


entry: C11263
name: --- - 6-Benzylaminopurine - N-Benzyladenine - N6-Benzyladenine
formula: C12H11N5
kcf:
ATOM        17
            1   C8y C     5.1504  -13.3490
            2   C8y C     4.4324  -12.9276
            3   C8y C     5.1435  -14.1773
            4   N5x N     5.9408  -13.0966
            5   N1b N     4.4324  -12.0992
            6   N5x N     3.7111  -13.3387
            7   N4x N     5.9270  -14.4393
            8   N5x N     4.4221  -14.5876
            9   C8x C     6.4242  -13.7732
            10  C1b C     5.1539  -11.6855
            11  C8x C     3.7042  -14.1669
            12  C8y C     5.1470  -10.8572
            13  C8x C     5.8593  -10.4377
            14  C8x C     5.8524   -9.6093
            15  C8x C     5.1310   -9.2032
            16  C8x C     4.4165   -9.6213
            17  C8x C     4.4234  -10.4497
BOND        19
            1     2   6 2
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     5  10 1
            6     6  11 1
            7    10  12 1
            8     7   9 1
            9     8  11 2
            10    1   2 1
            11    1   3 2
            12    1   4 1
            13    2   5 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  12 1


entry: C11264
name: --- - 7-Hydroxyflavone - 7-Hydroxy-2-phenyl-4-benzopyrone
formula: C15H10O3
kcf:
ATOM        18
            1   C8y C     5.9542  -11.8750
            2   C8x C     5.9542  -12.7000
            3   C8y C     4.5250  -11.8750
            4   O2x O     5.2375  -11.4583
            5   C8y C     5.2375  -13.1125
            6   C8y C     4.5250  -12.7000
            7   C8x C     3.8125  -11.4583
            8   C8x C     3.8125  -13.1125
            9   C8y C     6.6667  -11.4625
            10  O5x O     5.2375  -13.9375
            11  C8y C     3.0958  -11.8750
            12  C8x C     3.0958  -12.7000
            13  O1a O     2.3792  -11.4625
            14  C8x C     7.3792  -11.8750
            15  C8x C     6.6667  -10.6291
            16  C8x C     8.1000  -11.4625
            17  C8x C     7.3792  -10.2208
            18  C8x C     8.1000  -10.6291
BOND        20
            1     2   1 2
            2     3   4 1
            3     4   1 1
            4     5   2 1
            5     6   3 2
            6     7   3 1
            7     8   6 1
            8     9   1 1
            9    10   5 2
            10   11   7 2
            11   12   8 2
            12   13  11 1
            13   14   9 1
            14   15   9 2
            15   16  14 2
            16   17  15 1
            17   18  17 2
            18    5   6 1
            19   16  18 1
            20   11  12 1


entry: C11265
name: --- - 8-Azaadenosine
formula: C9H12N6O4
kcf:
ATOM        19
            1   N4y N     7.1299   -4.6337
            2   C8y C     7.7574   -5.0682
            3   C1y C     6.3678   -4.8786
            4   N5x N     7.4092   -3.8096
            5   C8y C     8.4850   -4.5337
            6   N5x N     7.8367   -5.9061
            7   O2x O     5.6954   -4.3786
            8   C1y C     6.1161   -5.6165
            9   N5x N     8.2643   -3.8130
            10  C8y C     9.2230   -4.8579
            11  C8x C     8.6161   -6.2544
            12  C1y C     5.0471   -4.8441
            13  C1y C     5.2988   -5.6165
            14  O1a O     6.3574   -6.4027
            15  N5x N     9.3195   -5.7337
            16  N1a N     9.8747   -4.3751
            17  C1b C     4.2781   -4.6027
            18  O1a O     5.0367   -6.3993
            19  O1a O     3.6230   -5.0958
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1


entry: C11266
name: --- - 8-Bromoadenosine
formula: C10H12BrN5O4
kcf:
ATOM        20
            1   N4y N    12.3382   -4.7587
            2   C8y C    12.9657   -5.1932
            3   C1y C    11.5761   -5.0036
            4   C8y C    12.6175   -3.9346
            5   C8y C    13.6933   -4.6587
            6   N5x N    13.0450   -6.0311
            7   O2x O    10.9037   -4.5036
            8   C1y C    11.3244   -5.7415
            9   N5x N    13.4726   -3.9380
            10  C8y C    14.4313   -4.9829
            11  C8x C    13.8244   -6.3794
            12  C1y C    10.2554   -4.9691
            13  C1y C    10.5071   -5.7415
            14  O1a O    11.5657   -6.5277
            15  N5x N    14.5278   -5.8587
            16  N1a N    15.0830   -4.5001
            17  C1b C     9.4864   -4.7277
            18  O1a O    10.2450   -6.5243
            19  O1a O     8.8313   -5.2208
            20  X   Br   12.1119   -3.2264
BOND        22
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1
            22    4  20 1


entry: C11268
name: --- - Biapenem
formula: C15H18N4O4S
kcf:
ATOM        24
            1   C1y C    26.7826  -13.8425
            2   C5x C    26.7826  -15.2120
            3   N1y N    28.0837  -15.2120
            4   C1y C    28.0837  -13.8425
            5   C2y C    29.3848  -15.6229
            6   C2y C    30.2066  -14.5272
            7   C1y C    29.3848  -13.4316
            8   C6a C    29.7957  -16.9240
            9   O0  O    31.1653  -16.9240 #-
            10  O6a O    29.0424  -18.0197
            11  S2a S    32.1971  -14.5272
            12  C1a C    29.8035  -12.1276
            13  C1y C    32.8974  -15.7403
            14  C1x C    34.2772  -15.7403
            15  C1x C    32.4710  -17.0527
            16  N5y N    33.3765  -17.8638 #+
            17  N4y N    34.8441  -17.0527
            18  C8x C    34.0137  -19.1760
            19  N5x N    35.3936  -19.1760
            20  C8x C    35.8199  -17.8638
            21  C1c C    25.5610  -13.1371
            22  C1a C    24.3393  -13.8425
            23  O5x O    25.5610  -15.9174
            24  O1a O    25.5613  -11.7109
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     5   8 1
            10    8   9 1
            11    8  10 2
            12    6  11 1
            13    7  12 1 #Up
            14   11  13 1
            15   13  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   14  17 1
            20   16  18 2
            21   18  19 1
            22   19  20 2
            23   17  20 1
            24    1  21 1
            25   21  22 1
            26    2  23 2
            27   21  24 1 #Up


entry: C11269
name: --- - Virginiamycin S1
formula: C43H49N7O10
kcf:
ATOM        60
            1   N1y N     5.4285  -15.8335
            2   C1y C     5.4410  -16.6514
            3   C5x C     6.1400  -15.4139
            4   C1x C     4.7317  -15.4307
            5   C5x C     6.1481  -17.0498
            6   C1x C     4.7398  -17.0597
            7   C1y C     6.1343  -14.6029
            8   O5x O     6.9285  -15.6222
            9   C1x C     4.0270  -15.8433
            10  N1x N     6.8528  -16.6415
            11  O5x O     6.1470  -17.8678
            12  C5x C     4.0259  -16.6613
            13  C1b C     5.4273  -14.2078
            14  N1y N     6.5293  -13.8959
            15  C1y C     7.5598  -17.0365
            16  O5x O     3.3211  -17.0663
            17  C8y C     5.4216  -13.3934
            18  C5x C     7.3438  -13.8902
            19  C1a C     6.5202  -13.0815
            20  C8y C     7.5689  -17.8544
            21  C7x C     8.2569  -16.6205
            22  C8x C     6.1228  -12.9740
            23  C8x C     4.7077  -12.9942
            24  C1y C     7.7430  -13.1832
            25  O5x O     7.7529  -14.5915
            26  C8x C     6.8677  -18.2663
            27  C8x C     8.2753  -18.2528
            28  O7x O     8.9639  -17.0231
            29  O7x O     8.2478  -15.8101
            30  C8x C     6.1102  -12.1595
            31  C8x C     4.6985  -12.1763
            32  N1y N     8.5575  -13.1774
            33  C1x C     7.4852  -12.4119
            34  C8x C     6.8734  -19.0807
            35  C8x C     8.2844  -19.0674
            36  C1y C     9.6686  -16.6071
            37  C8x C     5.3998  -11.7611
            38  C5x C     8.9658  -13.8753
            39  C1x C     8.8038  -12.4026
            40  C1x C     8.1377  -11.9314
            41  C8x C     7.5839  -19.4868
            42  C1y C    10.3756  -17.0098
            43  C1a C     9.2533  -15.9066
            44  C1y C     9.7769  -13.8696
            45  O5x O     8.5605  -14.5824
            46  C5x C     9.9882  -15.3627
            47  N1b N    10.3779  -17.8277
            48  N1x N    10.1929  -14.5709
            49  C1b C    10.5948  -13.8639
            50  O5x O     9.1963  -15.1545
            51  C5a C    11.0849  -18.2262
            52  C1a C    10.9940  -13.1534
            53  C8y C    11.0906  -19.0372
            54  O5a O    11.7931  -17.8143
            55  C8y C    11.8045  -19.4399
            56  N5x N    10.3894  -19.4567
            57  C8x C    11.8172  -20.2543
            58  O1a O    12.5058  -19.0204
            59  C8x C    10.3985  -20.2712
            60  C8x C    11.1124  -20.6696
BOND        65
            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 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14   10  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   17  22 2
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25   20  26 2
            26   20  27 1
            27   21  28 1
            28   21  29 2
            29   22  30 1
            30   23  31 2
            31   24  32 1
            32   24  33 1
            33   26  34 1
            34   27  35 2
            35   28  36 1
            36   30  37 2
            37   32  38 1
            38   32  39 1
            39   33  40 1
            40   34  41 2
            41   36  42 1
            42   36  43 1
            43   38  44 1
            44   38  45 2
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   44  49 1
            49   46  50 2
            50   47  51 1
            51   49  52 1
            52   51  53 1
            53   51  54 2
            54   53  55 1
            55   53  56 2
            56   55  57 2
            57   55  58 1
            58   56  59 1
            59   57  60 1
            60    9  12 1
            61   31  37 1
            62   35  41 1
            63   39  40 1
            64   46  48 1
            65   59  60 2


entry: C11271
name: --- - n-Hexane - Hexane
formula: C6H14
kcf:
ATOM        6
            1   C1a C    14.5250  -14.7875
            2   C1b C    15.2416  -14.3750
            3   C1b C    15.9583  -14.7917
            4   C1b C    16.6708  -14.3792
            5   C1b C    17.3875  -14.7959
            6   C1a C    18.1041  -14.3834
BOND        5
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     2   3 1
            5     5   6 1


entry: C11272
name: --- - Fluorobenzene
formula: C6H5F
kcf:
ATOM        7
            1   C8x C     3.5542   -4.0875
            2   C8x C     3.5542   -4.9125
            3   C8x C     4.2704   -5.3250
            4   C8x C     4.9824   -4.9125
            5   C8x C     4.9824   -4.0875
            6   C8y C     4.2704   -3.6750
            7   X   F     4.2625   -2.8500
BOND        7
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     6   7 1


entry: C11273
name: --- - Acriflavine
formula: C14H14N3. C13H11N3. Cl
kcf:
ATOM        34
            1   C8x C    10.4291  -14.7291
            2   C8y C    10.4291  -15.5583
            3   C8x C    11.1495  -15.9750
            4   C8x C    11.1495  -14.3166
            5   C8y C    11.8657  -14.7291
            6   C8y C    11.8622  -15.5583
            7   N5x N    12.5790  -15.9781
            8   C8x C    12.5861  -14.3197
            9   C8y C    13.3030  -14.7352
            10  C8y C    13.2955  -15.5623
            11  C8x C    14.0086  -15.9843
            12  C8y C    14.7290  -15.5752
            13  C8x C    14.7365  -14.7481
            14  C8x C    14.0235  -14.3303
            15  N1a N     9.7125  -15.9709
            16  N1a N    15.4375  -15.9917
            17  C8x C    17.9000  -14.7250
            18  C8y C    17.9000  -15.5542
            19  C8x C    18.6204  -15.9708
            20  C8x C    18.6204  -14.3083
            21  C8y C    19.3366  -14.7250
            22  C8y C    19.3330  -15.5542
            23  N5y N    20.0498  -15.9738 #+
            24  C8x C    20.0569  -14.3114
            25  C8y C    20.7738  -14.7311
            26  C8y C    20.7663  -15.5581
            27  C8x C    21.4794  -15.9801
            28  C8y C    22.1998  -15.5710
            29  C8x C    22.2073  -14.7440
            30  C8x C    21.4943  -14.3261
            31  N1a N    17.1833  -15.9625
            32  N1a N    22.9083  -15.9875
            33  C1a C    20.0482  -16.8030
            34  X   Cl   18.6875  -17.2958 #-
BOND        37
            1    12  13 1
            2    13  14 2
            3    14   9 1
            4     2  15 1
            5     1   2 2
            6    12  16 1
            7     5   6 1
            8     6   7 1
            9     7  10 2
            10    9   8 2
            11    8   5 1
            12    2   3 1
            13    3   6 2
            14    5   4 2
            15    4   1 1
            16    9  10 1
            17   17  18 2
            18   18  19 1
            19   19  22 2
            20   21  20 2
            21   20  17 1
            22   21  22 1
            23   22  23 1
            24   23  26 2
            25   25  24 2
            26   24  21 1
            27   25  26 1
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  25 1
            33   18  31 1
            34   28  32 1
            35   10  11 1
            36   23  33 1
            37   11  12 2


entry: C11274
name: --- - Tetrachlorosalicylanilide
formula: C13H7Cl4NO2
kcf:
ATOM        20
            1   C8y C    10.9275   -7.7138
            2   C5a C    11.6281   -8.1421
            3   C8y C    10.9482   -6.8889
            4   C8y C    10.1957   -8.1076
            5   N1b N    12.3530   -7.7517
            6   O5a O    11.6074   -8.9669
            7   C8y C    10.2405   -6.4579
            8   O1a O    11.6730   -6.4958
            9   C8y C     9.4991   -7.6793
            10  C8y C    13.0572   -8.1801
            11  C8y C     9.5198   -6.8510
            12  X   Cl    8.7742   -8.0732
            13  C8x C    13.7717   -7.7724
            14  C8x C    13.0572   -9.0083
            15  C8x C    14.4862   -8.1835
            16  C8x C    13.7717   -9.4186
            17  C8x C    14.4862   -9.0049
            18  X   Cl   10.2613   -5.6290
            19  X   Cl    8.8116   -6.4210
            20  X   Cl   10.1729   -8.9364
BOND        21
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     3   8 1
            6     4   9 2
            7     5  10 1
            8     7  11 2
            9     9  12 1
            10   10  13 2
            11   10  14 1
            12   13  15 1
            13   14  16 2
            14   15  17 2
            15    9  11 1
            16   16  17 1
            17    7  18 1
            18    1   2 1
            19   11  19 1
            20    1   3 2
            21    4  20 1


entry: C11275
name: --- - Cetyltrimethylammonium bromide - Cetrimonium bromide - Trimethylcetylammonium bromide
formula: C19H42N. Br
kcf:
ATOM        21
            1   X   Br   25.6467  -14.1239 #-
            2   N1d N    25.1848  -16.7632 #+
            3   C1b C    26.3509  -16.0904
            4   C1b C    27.5170  -16.7632
            5   C1b C    28.6831  -16.0904
            6   C1a C    30.2746  -16.7632
            7   C1a C    24.0186  -17.4360
            8   C1a C    24.4509  -15.6254
            9   C1a C    25.9074  -17.8834
            10  C1b C    27.5170  -16.7632
            11  C1b C    28.6831  -16.0904
            12  C1b C    27.5170  -16.7632
            13  C1b C    28.6831  -16.0904
            14  C1b C    27.5170  -16.7632
            15  C1b C    28.6831  -16.0904
            16  C1b C    27.5170  -16.7632
            17  C1b C    28.6831  -16.0904
            18  C1b C    27.5170  -16.7632
            19  C1b C    28.6831  -16.0904
            20  C1b C    27.5170  -16.7632
            21  C1b C    28.6831  -16.0904
BOND        19
            1     2   7 1
            2     2   3 1
            3     2   8 1
            4     2   9 1
            5     5   6 1
            6     4   5 1
            7     4  11 1
            8    10  11 1
            9    10  13 1
            10   12  13 1
            11   12  15 1
            12   14  15 1
            13   14  17 1
            14   16  17 1
            15   16  19 1
            16   18  19 1
            17   18  21 1
            18   20  21 1
            19   20   3 1


entry: C11276
name: --- - Nimustine hydrochloride - ACNU
formula: C9H13ClN6O2. HCl
kcf:
ATOM        19
            1   C8y C    11.8375  -14.1167
            2   N5x N    11.8375  -14.9459
            3   C8y C    12.5579  -15.3584
            4   C8y C    13.2741  -14.9459
            5   C8x C    13.2741  -14.1167
            6   N5x N    12.5579  -13.7000
            7   C1a C    11.1208  -13.7000
            8   N1a N    12.5500  -16.1875
            9   C1b C    13.9875  -15.3584
            10  N1b N    14.7042  -14.9417
            11  C5a C    15.4209  -15.3542
            12  O5a O    15.4167  -16.1833
            13  N1c N    16.1375  -14.9375
            14  C1b C    16.8542  -15.3500
            15  C1b C    17.5667  -14.9334
            16  X   Cl   18.2834  -15.3459
            17  N2b N    16.1333  -14.1083
            18  O3a O    15.4126  -13.6953
            19  X   Cl   20.4042  -15.2958
BOND        18
            1     2   3 1
            2     9  10 1
            3     3   4 2
            4    10  11 1
            5     4   5 1
            6    11  12 2
            7     5   6 2
            8    11  13 1
            9     6   1 1
            10   13  14 1
            11   14  15 1
            12    1   7 1
            13   15  16 1
            14   13  17 1
            15    3   8 1
            16    1   2 2
            17    4   9 1
            18   17  18 2


entry: C11277
name: --- - Adefovir - PMEA - 9-(2-Phosphonylmethoxyethyl)adenine
formula: C8H12N5O4P
kcf:
ATOM        18
            1   C8y C    29.8619  -18.4473
            2   C8y C    29.8619  -16.9857
            3   N4y N    28.5395  -18.8650
            4   N5x N    31.1147  -19.0737
            5   N5x N    28.5395  -16.5681
            6   C8y C    31.1147  -16.3592
            7   C8x C    27.7043  -17.7513
            8   C8x C    32.2980  -18.4473
            9   N5x N    32.2980  -16.9857
            10  N1a N    31.1147  -14.9672
            11  C1b C    28.5395  -20.2601
            12  C1b C    27.3373  -20.9541
            13  O2a O    26.1225  -20.2526
            14  C1b C    24.8991  -20.9594
            15  P1b P    23.6792  -20.2560
            16  O1c O    22.4708  -19.5584
            17  O1c O    22.9852  -21.4580
            18  O3b O    24.3795  -19.0424
BOND        19
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 2
            5     6   9 2
            6     5   7 2
            7     8   9 1
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    6  10 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 2


entry: C11278
name: --- - Aflatoxin B1exo-8,9-epoxide-GSH - 8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1
formula: C27H29N3O13S
kcf:
ATOM        44
            1   C5a C     6.1558   -6.6024
            2   O5a O     6.9804   -6.5771
            3   N1b N     5.7653   -7.3291
            4   C1b C     6.1995   -8.0306
            5   C6a C     5.8091   -8.7574
            6   O6a O     6.2433   -9.4589
            7   O6a O     4.9845   -8.7827
            8   C1c C     5.7216   -5.9009
            9   N1b N     4.8983   -5.9004
            10  C5a C     4.4887   -5.1863
            11  C1b C     3.6654   -5.1858
            12  C1b C     3.2558   -4.4716
            13  C1c C     2.4325   -4.4712
            14  C6a C     2.0230   -3.7570
            15  O5a O     4.9024   -4.4725
            16  N1a N     2.0188   -5.1850
            17  O6a O     2.4376   -3.0438
            18  O6a O     1.1980   -3.7546
            19  C1b C     6.1353   -5.1871
            20  S2a S     6.9603   -5.1885
            21  C8y C     9.6849   -6.3582
            22  C8y C    10.3987   -5.9478
            23  C1y C     8.9022   -6.0961
            24  C8y C     9.6815   -7.1858
            25  C8y C    11.1091   -6.3616
            26  O7x O    10.4022   -5.1237
            27  C1y C     8.4125   -6.7685
            28  C1y C     8.4159   -5.4203
            29  C8x C    10.3987   -7.5961
            30  O2x O     8.8953   -7.4375
            31  C8y C    11.8263   -5.9547
            32  C8y C    11.1091   -7.1858
            33  C8y C    11.1194   -4.7168
            34  O2x O     7.6228   -6.5065
            35  C1y C     7.6263   -5.6754
            36  C8y C    11.8297   -5.1306
            37  C1x C    12.6056   -6.2134
            38  O2a O    11.8263   -7.5961
            39  O7x O    11.1125   -3.8892
            40  C5x C    12.6125   -4.8823
            41  C1x C    13.0918   -5.5478
            42  C1a C    12.5366   -7.1754
            43  O5x O    12.8711   -4.0961
            44  O1a O     8.6733   -4.6365
BOND        48
            1     1   2 2
            2    12  13 1
            3     5   7 2
            4    13  14 1
            5     3   4 1
            6    10  15 2
            7     1   8 1
            8    13  16 1
            9    14  17 2
            10    8   9 1
            11   14  18 1
            12    4   5 1
            13    8  19 1
            14    9  10 1
            15   19  20 1
            16    1   3 1
            17   10  11 1
            18    5   6 1
            19   21  22 1
            20   21  23 1
            21   21  24 2
            22   22  25 2
            23   22  26 1
            24   23  27 1
            25   23  28 1
            26   24  29 1
            27   24  30 1
            28   25  31 1
            29   25  32 1
            30   26  33 1
            31   27  34 1
            32   28  35 1
            33   31  36 2
            34   31  37 1
            35   32  38 1
            36   33  39 2
            37   36  40 1
            38   37  41 1
            39   38  42 1
            40   40  43 2
            41   27  30 1
            42   29  32 2
            43   33  36 1
            44   34  35 1
            45   40  41 1
            46   11  12 1
            47   28  44 1 #Down
            48   35  20 1 #Up


entry: C11279
name: --- - Cetrimide - Tetradecyl trimethyl ammonium bromide
formula: C17H38N. Br
kcf:
ATOM        19
            1   N1d N     3.6458   -4.5750 #+
            2   C1b C     4.3625   -4.1542
            3   C1b C     5.0792   -4.5708
            4   C1b C     5.7958   -4.1500
            5   C1b C     6.5125   -4.5666
            6   C1b C     7.2292   -4.1459
            7   C1b C     7.9458   -4.5625
            8   C1b C     8.6583   -4.1417
            9   C1b C     9.3750   -4.5583
            10  C1b C    10.0917   -4.1375
            11  C1b C    10.8083   -4.5541
            12  C1b C    11.5250   -4.1334
            13  C1b C    12.2417   -4.5500
            14  C1a C     3.0583   -3.9834
            15  C1a C     2.9250   -4.9833
            16  C1a C     3.8625   -5.3750
            17  C1b C    12.9608   -4.1342
            18  C1a C    13.6789   -4.5517
            19  X   Br    3.7541   -2.9916 #-
BOND        17
            1    10  11 1
            2    11  12 1
            3     5   6 1
            4    12  13 1
            5     2   3 1
            6     6   7 1
            7     7   8 1
            8     3   4 1
            9     1  14 1
            10    8   9 1
            11    1  15 1
            12    1   2 1
            13    1  16 1
            14    9  10 1
            15   13  17 1
            16   17  18 1
            17    4   5 1


entry: C11280
name: --- - Dolastatin 10
formula: C42H68N6O6S
kcf:
ATOM        55
            1   C1c C    13.3898   -5.6881
            2   C1b C    13.3938   -6.5156
            3   C8y C    14.1161   -6.9218
            4   C8x C    14.8269   -6.5030
            5   C8x C    15.5492   -6.9092
            6   C8x C    15.5564   -7.7384
            7   C8x C    14.8414   -8.1613
            8   C8x C    14.1233   -7.7509
            9   C5a C    11.9540   -5.6993
            10  O5a O    11.9558   -6.5284
            11  N1b N    12.6677   -5.2775
            12  C5a C     3.2417   -6.9167
            13  C1c C     3.2417   -7.7459
            14  C1c C     3.9620   -8.1625
            15  C1a C     4.6782   -7.7459
            16  N1b N     3.9620   -6.5042
            17  C1c C     3.9667   -5.6771
            18  C5a C     4.6833   -5.2542
            19  O5a O     4.6792   -4.4250
            20  N1c N     5.4000   -5.6667
            21  C1c C     6.1166   -5.2500
            22  C1c C     6.1125   -4.4208
            23  C1a C     5.3917   -4.0041
            24  C1b C     6.8292   -4.0000
            25  O5a O     2.5250   -6.5042
            26  N1c N     2.5250   -8.1583
            27  C1a C     2.5209   -8.9875
            28  C1a C     1.8042   -7.7417
            29  C1a C     3.9541   -8.9917
            30  C1c C     3.2459   -5.2584
            31  C1a C     3.2417   -4.4292
            32  C1a C     2.5292   -5.6667
            33  C1a C     6.8250   -3.1709
            34  C1c C     6.8333   -5.6625
            35  O2a O     6.8292   -6.4916
            36  C1a C     7.5459   -6.9083
            37  C1b C     7.5500   -5.2459
            38  C5a C     8.2625   -5.6584
            39  O5a O     8.2584   -6.4875
            40  N1y N     8.9782   -5.2390
            41  C1y C     9.8142   -5.2269
            42  C1x C    10.0590   -4.4338
            43  C1x C     9.3786   -3.9564
            44  C1x C     8.7153   -4.4573
            45  C1c C    10.5203   -5.6581
            46  O2a O    10.4972   -6.4868
            47  C1c C    11.2469   -5.2633
            48  C1a C     5.3959   -6.5000
            49  C1a C     9.7674   -6.8834
            50  C1a C    11.2678   -4.4344
            51  C8y C    14.1049   -5.2655
            52  N5x N    14.8587   -5.5984
            53  C8x C    15.4105   -4.9801
            54  C8x C    14.9903   -4.2646
            55  S2x S    14.1803   -4.4457
BOND        57
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5    38  39 2
            6    14  15 1
            7    38  40 1
            8    13  26 1
            9    18  19 2
            10   26  27 1
            11   16  12 1
            12   40  41 1
            13   41  42 1
            14   42  43 1
            15   43  44 1
            16   44  40 1
            17   26  28 1
            18   41  45 1
            19   18  20 1
            20   45  46 1
            21   14  29 1
            22   45  47 1
            23   47   9 1
            24   17  30 1
            25   20  21 1
            26   30  31 1
            27   12  13 1
            28   30  32 1
            29   21  22 1
            30   24  33 1
            31   17  16 1
            32   21  34 1
            33   22  23 1
            34   34  35 1
            35   13  14 1
            36   35  36 1
            37   22  24 1
            38   34  37 1
            39   17  18 1
            40   37  38 1
            41   12  25 2
            42   20  48 1
            43    7   8 2
            44   46  49 1
            45    8   3 1
            46   47  50 1
            47   11   1 1
            48    1  51 1
            49   52  53 1
            50    1   2 1
            51    2   3 1
            52    9  10 2
            53    9  11 1
            54   51  52 2
            55   53  54 2
            56   54  55 1
            57   55  51 1


entry: C11281
name: --- - Anisomycin
formula: C14H19NO4
kcf:
ATOM        19
            1   C1x C    11.3310   -6.3530
            2   C1y C    11.1172   -5.5496
            3   N1x N    10.6310   -6.8013
            4   C1y C    10.2897   -5.5082
            5   O1a O    11.7034   -4.9565
            6   C1y C     9.9865   -6.2798
            7   O7a O     9.6931   -4.9116
            8   C1b C     9.2738   -6.6953
            9   C8y C     8.5575   -6.2858
            10  C8x C     8.5570   -5.4620
            11  C8x C     7.8408   -5.0525
            12  C8y C     7.1280   -5.4680
            13  C8x C     7.1315   -6.2930
            14  C8x C     7.8477   -6.7025
            15  O2a O     6.4118   -5.0585
            16  C1a C     6.4084   -4.2335
            17  C7a C     9.9066   -4.1147
            18  C1a C     9.3233   -3.5313
            19  O7a O    10.7035   -3.9012
BOND        20
            1     1   3 1
            2     2   4 1
            3     2   5 1 #Down
            4     3   6 1
            5     4   7 1 #Up
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14   9 1
            12    4   6 1
            13   12  15 1
            14   15  16 1
            15    6   8 1 #Up
            16    7  17 1
            17    1   2 1
            18   17  18 1
            19    8   9 1
            20   17  19 2


entry: C11282
name: --- - Azidopine
formula: C27H26F3N5O5
kcf:
ATOM        40
            1   C1y C    19.1727  -14.3786
            2   C2y C    18.4693  -13.9717
            3   C2y C    19.8658  -13.9717
            4   C8y C    19.1658  -15.6732
            5   C2y C    18.4693  -13.1648
            6   C7a C    17.7658  -14.3786
            7   C2y C    19.8658  -13.1648
            8   C7a C    20.5693  -14.3751
            9   C8y C    18.4624  -16.0766
            10  C8x C    19.8589  -16.0766
            11  N1x N    19.1727  -12.7613
            12  C1a C    17.7658  -12.7613
            13  O7a O    17.0693  -13.9751
            14  O7a O    17.7651  -15.1439
            15  C1a C    20.5693  -12.7613
            16  O7a O    21.2658  -13.9717
            17  O7a O    20.5693  -15.1855
            18  C8x C    18.4624  -16.8870
            19  C1d C    17.7589  -15.6732
            20  C8x C    19.8589  -16.8870
            21  C1b C    16.3658  -14.3786
            22  C1b C    21.9693  -14.3751
            23  C8x C    19.1658  -17.2904
            24  C1b C    15.6693  -13.9751
            25  C1a C    22.6825  -13.9605
            26  N1b N    14.9542  -14.3866
            27  C5a C    14.2403  -13.9730
            28  C8y C    13.5252  -14.3845
            29  O5a O    14.2333  -13.1458
            30  C8x C    12.8126  -13.9713
            31  C8x C    12.0975  -14.3827
            32  C8y C    12.0963  -15.2077
            33  C8x C    12.8102  -15.6213
            34  C8x C    13.5252  -15.2098
            35  N2b N    11.3782  -15.6198
            36  X   F    17.0456  -16.0878
            37  X   F    17.0417  -15.2583
            38  X   F    18.4708  -15.2542
            39  N0  N    10.6648  -15.2054
            40  N3a N    10.0000  -14.7125
BOND        42
            1     9  18 2
            2     9  19 1
            3    10  20 1
            4    13  21 1
            5    16  22 1
            6    18  23 1
            7    21  24 1
            8     7  11 1
            9    20  23 2
            10   22  25 1
            11    1   2 1
            12   24  26 1
            13    1   3 1
            14   26  27 1
            15    1   4 1
            16   27  28 1
            17    2   5 2
            18   27  29 2
            19    2   6 1
            20    3   7 2
            21    3   8 1
            22    4   9 1
            23    4  10 2
            24   28  30 2
            25   30  31 1
            26   31  32 2
            27   32  33 1
            28   33  34 2
            29   34  28 1
            30    5  11 1
            31   32  35 1
            32    5  12 1
            33    6  13 1
            34    6  14 2
            35   19  36 1
            36    7  15 1
            37   19  37 1
            38    8  16 1
            39   19  38 1
            40   35  39 2
            41    8  17 2
            42   39  40 3


entry: C11283
name: --- - 2,4-Dinitrophenylhydrazine
formula: C6H6N4O4
kcf:
ATOM        14
            1   C8x C    14.7542  -13.1833
            2   C8x C    14.7542  -14.0125
            3   C8y C    15.4746  -14.4291
            4   C8x C    16.1907  -14.0125
            5   C8y C    16.1907  -13.1833
            6   C8y C    15.4746  -12.7708
            7   N1b N    15.4667  -11.9416
            8   N1a N    16.1833  -11.5209
            9   N2b N    16.9042  -12.7667 #+
            10  N2b N    15.4667  -15.2583 #+
            11  O0  O    17.6259  -13.1739 #-
            12  O3a O    16.8980  -11.9376
            13  O0  O    14.7441  -15.6639 #-
            14  O3a O    16.1813  -15.6776
BOND        14
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     6   7 1
            7     1   2 2
            8     9  11 1
            9     7   8 1
            10    9  12 2
            11    3  10 1
            12   10  13 1
            13    5   9 1
            14   10  14 2


entry: C11284
name: --- - Indolebutyric acid
formula: C12H13NO2
kcf:
ATOM        15
            1   C8x C     0.1333   -7.9250
            2   C8x C     0.1333   -8.7500
            3   C8x C     0.8495   -9.1625
            4   C8x C     0.8495   -7.5125
            5   C8y C     1.5615   -7.9250
            6   C8y C     1.5581   -8.7520
            7   C8y C     2.3436   -9.0109
            8   C8x C     2.8323   -8.3438
            9   N4x N     2.3491   -7.6727
            10  C1b C     2.5953   -9.7966
            11  C1b C     3.3875  -10.0083
            12  C1b C     3.6000  -10.8042
            13  C6a C     4.3958  -11.0167
            14  O6a O     4.8042  -11.7292
            15  O6a O     5.1083  -10.6000
BOND        16
            1     5   6 1
            2     6   7 1
            3     7   8 2
            4     8   9 1
            5     9   5 1
            6     4   1 1
            7     7  10 1
            8    10  11 1
            9     1   2 2
            10   11  12 1
            11    2   3 1
            12   12  13 1
            13    3   6 2
            14   13  14 1
            15    5   4 2
            16   13  15 2


entry: C11285
name: --- - Tridemorph
formula: C19H39NO
kcf:
ATOM        21
            1   C1a C    10.5875  -15.3708
            2   C1b C    11.3042  -14.9625
            3   C1b C    12.0208  -15.3750
            4   C1b C    12.7375  -14.9666
            5   C1b C    13.4542  -15.3791
            6   C1b C    14.1667  -14.9708
            7   C1b C    14.8833  -15.3833
            8   C1b C    15.6000  -14.9750
            9   C1b C    16.3167  -15.3875
            10  C1b C    17.0333  -14.9791
            11  C1b C    17.7500  -15.3916
            12  C1b C    18.4667  -14.9833
            13  C1b C    19.1792  -15.3958
            14  N1y N    19.8958  -14.9875
            15  C1x C    19.8984  -14.1622
            16  C1y C    20.6151  -13.7496
            17  O2x O    21.3292  -14.1667
            18  C1y C    21.3266  -14.9920
            19  C1x C    20.6099  -15.4003
            20  C1a C    22.0416  -15.4167
            21  C1a C    20.6083  -12.9208
BOND        21
            1    10  11 1
            2     5   6 1
            3    11  12 1
            4     1   2 1
            5    12  13 1
            6     6   7 1
            7    13  14 1
            8     3   4 1
            9     7   8 1
            10    8   9 1
            11    4   5 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  14 1
            18    9  10 1
            19   18  20 1
            20    2   3 1
            21   16  21 1


entry: C11288
name: --- - 16alpha,17beta-Estriol 3-(beta-D-glucuronide)
formula: C24H32O9
kcf:
ATOM        33
            1   O2a O    -1.6875  -12.6917
            2   C1y C    -2.4042  -13.1000
            3   O2x O    -3.1161  -12.6835
            4   C1y C    -3.8328  -13.0918
            5   C1y C    -3.8375  -13.9167
            6   C1y C    -3.1255  -14.3332
            7   C1y C    -2.4089  -13.9248
            8   C6a C    -4.5500  -12.6792
            9   O1a O    -4.5583  -14.3208
            10  O1a O    -3.1333  -15.1542
            11  O1a O    -1.7000  -14.3333
            12  O6a O    -5.2667  -13.0875
            13  O6a O    -4.5542  -11.8542
            14  C1z C     2.3639  -10.3794
            15  C1y C     2.3639  -11.2044
            16  C1x C     3.7921  -11.2044
            17  C1y C     3.7921  -10.3794
            18  C1y C     3.0800   -9.9669
            19  C8x C    -1.2125  -11.6000
            20  C8y C    -1.2125  -12.4250
            21  C8x C    -0.4963  -12.8375
            22  C8x C    -0.4963  -11.1875
            23  C8y C     0.2157  -11.6000
            24  C8y C     0.2122  -12.4250
            25  C1x C     0.9249  -12.8405
            26  C1x C     1.6411  -12.4311
            27  C1y C     0.9319  -11.1906
            28  C1y C     1.6411  -11.6078
            29  C1x C     1.6546   -9.9622
            30  C1x C     0.9387  -10.3677
            31  C1a C     2.3583   -9.5542
            32  O1a O     4.5042   -9.9625
            33  O1a O     3.0750   -9.1417
BOND        37
            1    15  16 1
            2     5   9 1 #Down
            3     2   3 1
            4     6  10 1 #Up
            5     3   4 1
            6    19  20 2
            7    20  21 1
            8    21  24 2
            9    23  22 2
            10   22  19 1
            11    7  11 1 #Down
            12    4   5 1
            13    8  12 2
            14    5   6 1
            15   23  24 1
            16   24  25 1
            17   25  26 1
            18   26  28 1
            19   27  23 1
            20    8  13 1
            21    6   7 1
            22    7   2 1
            23    2   1 1 #Up
            24   27  28 1
            25   28  15 1
            26   14  29 1
            27   29  30 1
            28   30  27 1
            29    4   8 1 #Up
            30   14  31 1 #Up
            31   20   1 1
            32   14  15 1
            33   16  17 1
            34   17  18 1
            35   17  32 1 #Down
            36   18  14 1
            37   18  33 1 #Up


entry: C11289
name: --- - 17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)
formula: C24H31O11S
kcf:
ATOM        36
            1   O2a O    18.5524   -8.3462
            2   S4a S    17.7248   -8.3427
            3   O1d O    17.7179   -7.5151
            4   O3c O    17.7179   -9.1668
            5   O3c O    16.8973   -8.3427
            6   C1y C    24.1952   -3.4984
            7   C1y C    24.1952   -4.3109
            8   O2x O    24.9031   -4.7150
            9   C1y C    25.6026   -4.3109
            10  C1y C    25.6026   -3.4984
            11  C1y C    24.9031   -3.0900
            12  O1a O    24.9041   -2.2775
            13  C6a C    26.3090   -4.7145
            14  O1a O    26.3090   -3.0906
            15  O1a O    23.4934   -3.0897
            16  O2a O    23.4476   -4.7029
            17  C8x C    19.2542   -7.1292
            18  C8y C    19.2542   -7.9417
            19  C8x C    19.9621   -8.3458
            20  C8x C    19.9621   -6.7208
            21  C8y C    20.6616   -7.1292
            22  C8y C    20.6580   -7.9417
            23  C1x C    21.3624   -8.3489
            24  C1x C    22.0661   -7.9478
            25  C1y C    21.3695   -6.7239
            26  C1y C    22.0662   -7.1370
            27  C1x C    22.0797   -5.5163
            28  C1x C    21.3762   -5.9136
            29  C1z C    22.7806   -5.9252
            30  C1y C    22.7706   -6.7331
            31  C1x C    24.1665   -6.7503
            32  C1x C    24.1764   -5.9425
            33  C1y C    23.4835   -5.5279
            34  C1a C    22.7915   -5.1192
            35  O0  O    27.0107   -4.3098 #-
            36  O6a O    26.3096   -5.5270
BOND        40
            1     2   5 2
            2     1   2 1
            3     2   3 1
            4     2   4 2
            5     7   8 1
            6    10  14 1 #Down
            7    21  22 2
            8    22  23 1
            9    23  24 1
            10   24  26 1
            11   25  21 1
            12    8   9 1
            13   18   1 1
            14    6  15 1 #Down
            15    9  10 1
            16    7  16 1 #Up
            17   10  11 1
            18   25  26 1
            19   26  30 1
            20   29  27 1
            21   27  28 1
            22   28  25 1
            23   11   6 1
            24   11  12 1 #Up
            25   17  18 1
            26   18  19 2
            27   29  30 1
            28   31  32 1
            29   32  33 1
            30   33  29 1
            31   30  31 1
            32   19  22 1
            33   29  34 1 #Up
            34   33  16 1 #Up
            35   21  20 1
            36   13  35 1
            37   20  17 2
            38   13  36 2
            39    6   7 1
            40    9  13 1 #Up


entry: C11290
name: --- - 3-Chlorosalicylanilide
formula: C13H10ClNO2
kcf:
ATOM        17
            1   C8y C    10.0067   -7.4221
            2   C5a C    10.7114   -7.8546
            3   C8y C    10.0274   -6.5931
            4   C8x C     9.2707   -7.8201
            5   N1b N    11.4363   -7.4600
            6   O5a O    10.6907   -8.6836
            7   C8y C     9.3155   -6.1621
            8   O1a O    10.7563   -6.2000
            9   C8x C     8.5699   -7.3876
            10  C8y C    12.1447   -7.8926
            11  C8x C     8.5906   -6.5552
            12  C8x C    12.8634   -7.4807
            13  C8x C    12.1447   -8.7250
            14  C8x C    13.5820   -7.8960
            15  C8x C    12.8634   -9.1353
            16  C8x C    13.5820   -8.7216
            17  X   Cl    9.3363   -5.3290
BOND        18
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     3   8 1
            6     4   9 2
            7     5  10 1
            8     7  11 2
            9    10  12 2
            10   10  13 1
            11   12  14 1
            12   13  15 2
            13   14  16 2
            14    9  11 1
            15   15  16 1
            16    7  17 1
            17    1   2 1
            18    1   3 2


entry: C11292
name: --- - N-Acetylleucyl-leucyl-methioninal
formula: C19H35N3O4S
kcf:
ATOM        27
            1   C4a C     6.7514   -2.1176
            2   C1c C     6.0389   -1.7051
            3   N1b N     5.3222   -2.1176
            4   C1b C     6.0389   -0.8759
            5   C1b C     6.7533   -0.4592
            6   S2a S     6.7533    0.3699
            7   C1a C     7.4720    0.7824
            8   O4a O     7.4662   -1.7057
            9   C5a C     4.6014   -1.7092
            10  O5a O     4.5973   -0.8801
            11  C1c C     3.8806   -2.1217
            12  N1b N     3.1625   -1.7083
            13  C1b C     3.8795   -2.9509
            14  C1c C     4.5976   -3.3685
            15  C1a C     4.5966   -4.1977
            16  C1a C     5.3168   -2.9527
            17  C5a C     2.4417   -2.1167
            18  O5a O     2.4376   -2.9458
            19  C1c C     1.7209   -1.7042
            20  N1b N     1.0028   -2.1176
            21  C1b C     1.7198   -0.8750
            22  C1c C     2.4379   -0.4574
            23  C1a C     2.4369    0.3718
            24  C1a C     3.1571   -0.8732
            25  C5a C     0.2888   -1.7042
            26  C1a C    -0.4262   -2.1158
            27  O5a O     0.2898   -0.8792
BOND        26
            1    11  13 1 #Down
            2    13  14 1
            3    14  15 1
            4    14  16 1
            5     9  10 2
            6     1   2 1
            7     2   3 1
            8     2   4 1 #Up
            9     4   5 1
            10    5   6 1
            11    6   7 1
            12    1   8 2
            13   19  20 1
            14   17  19 1
            15   12  17 1
            16   19  21 1 #Up
            17   21  22 1
            18   22  23 1
            19   22  24 1
            20   17  18 2
            21   11  12 1
            22   20  25 1
            23    9  11 1
            24   25  26 1
            25    3   9 1
            26   25  27 2


entry: C11293
name: --- - Etaconazole - CGA 64251
formula: C14H15Cl2N3O2
kcf:
ATOM        21
            1   C1z C     7.8015   -6.9633
            2   C8y C     8.1912   -6.2495
            3   O2x O     8.6326   -7.0322
            4   C1b C     6.9705   -6.9908
            5   O2x O     7.4843   -7.7322
            6   C8y C     7.7636   -5.5391
            7   C8x C     9.0188   -6.2322
            8   C1y C     8.8188   -7.8426
            9   N4y N     6.3774   -7.5736
            10  C1x C     8.1084   -8.2702
            11  C8x C     8.1567   -4.8150
            12  X   Cl    6.9325   -5.5357
            13  C8x C     9.4188   -5.5046
            14  C8x C     5.5567   -7.5115
            15  N5x N     6.5705   -8.3770
            16  C8y C     8.9877   -4.7943
            17  N5x N     5.2429   -8.2736
            18  C8x C     5.8705   -8.8081
            19  X   Cl    9.3981   -4.0701
            20  C1b C     9.5291   -8.2500
            21  C1a C    10.2416   -7.8375
BOND        23
            1     1   4 1
            2     1   5 1
            3     2   6 2
            4     2   7 1
            5     3   8 1
            6     4   9 1
            7     5  10 1
            8     6  11 1
            9     6  12 1
            10    7  13 2
            11    9  14 1
            12    9  15 1
            13   11  16 2
            14   14  17 2
            15   15  18 2
            16   16  19 1
            17    8  10 1
            18   13  16 1
            19   17  18 1
            20    8  20 1
            21    1   2 1
            22   20  21 1
            23    1   3 1


entry: C11294
name: --- - Irinotecan hydrochloride - CPT 11 - CPT-11
formula: C33H38N4O6. HCl
kcf:
ATOM        44
            1   X   Cl   31.8678  -17.0957
            2   N1y N    14.9086  -15.5264
            3   C1x C    13.7181  -16.2194
            4   C1x C    12.5319  -15.5411
            5   C1y C    12.5192  -14.1610
            6   C1x C    13.7128  -13.4717
            7   C1x C    14.9190  -14.1551
            8   N1y N    11.3267  -13.4814
            9   C1x C    10.1416  -14.1740
            10  C1x C     8.9503  -13.4977
            11  C1x C     8.9418  -12.1201
            12  C1x C    10.1256  -11.4191
            13  C1x C    11.3250  -12.1027
            14  C8y C    26.9111  -16.7687
            15  C8x C    25.2794  -19.3899
            16  C8y C    27.4866  -18.2490
            17  O5x O    27.7590  -15.7911
            18  C8y C    26.6727  -19.3821
            19  C1x C    28.8786  -18.2405
            20  C1z C    27.2486  -20.7297
            21  O7x O    29.4476  -19.6508
            22  C7x C    28.6331  -20.6944
            23  C1b C    25.7990  -20.4993
            24  O1a O    27.8546  -21.9821
            25  O7x O    29.2470  -22.1426
            26  C1a C    24.9311  -21.6776
            27  C8y C    24.7036  -17.9723
            28  N4y N    25.5173  -16.8339
            29  C1x C    24.6858  -15.7086
            30  C8y C    23.3689  -17.5462
            31  C8y C    23.3595  -16.1528
            32  C8y C    22.1507  -15.4746
            33  N5x N    22.1693  -18.2547
            34  C8y C    20.9605  -17.5695
            35  C8y C    20.9442  -16.1803
            36  C8x C    19.7395  -15.4971
            37  C8y C    18.5505  -16.1962
            38  C8x C    18.5596  -17.5851
            39  C8x C    19.7576  -18.2755
            40  O7a O    17.3332  -15.5090
            41  C1b C    22.1380  -14.0758
            42  C1a C    20.9195  -13.3840
            43  C7a C    16.1259  -16.2135
            44  O7a O    16.0659  -17.6124
BOND        49
            1     2   3 1
            2     2   7 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     8  13 1
            10    9  10 1
            11   27  15 2
            12   27  28 1
            13   28  29 1
            14   29  31 1
            15   30  27 1
            16   14  16 1
            17   14  17 2
            18   15  18 1
            19   16  19 1
            20   30  31 2
            21   31  32 1
            22   32  35 2
            23   34  33 2
            24   33  30 1
            25   18  20 1
            26   19  21 1
            27   20  22 1
            28   20  23 1 #Down
            29   20  24 1 #Up
            30   22  25 2
            31   34  35 1
            32   35  36 1
            33   36  37 2
            34   37  38 1
            35   38  39 2
            36   39  34 1
            37   23  26 1
            38   16  18 2
            39   21  22 1
            40   28  14 1
            41   37  40 1
            42   10  11 1
            43   32  41 1
            44   11  12 1
            45   41  42 1
            46   12  13 1
            47   40  43 1
            48   43   2 1
            49   43  44 2


entry: C11295
name: --- - N-Acetyl-leu-leu-leu-leu-tyr-amide - NAc-L4Y-amide
formula: C35H58N6O7
kcf:
ATOM        48
            1   C5a C    12.4911   -4.1416
            2   O5a O    12.4870   -3.3125
            3   C1c C    11.7703   -4.5541
            4   N1b N    11.0522   -4.1407
            5   C1b C    11.7692   -5.3833
            6   C1c C    12.4873   -5.8009
            7   C1a C    12.4863   -6.6301
            8   C5a C    10.3314   -4.5491
            9   O5a O    10.3273   -5.3782
            10  C1c C     9.6106   -4.1366
            11  C1b C     9.6095   -3.3074
            12  C1c C    10.3276   -2.8898
            13  C1a C    10.3266   -2.0606
            14  C1a C    11.0468   -3.3056
            15  N1b N     8.8972   -4.5510
            16  N1b N    13.2058   -4.5537
            17  C5a C     8.1764   -4.1426
            18  O5a O     8.1723   -3.3135
            19  C1c C     7.4556   -4.5551
            20  N1b N     6.7375   -4.1417
            21  C1b C     7.4545   -5.3843
            22  C1c C     8.1726   -5.8019
            23  C1a C     8.1716   -6.6311
            24  C1a C     8.8918   -5.3861
            25  C5a C     6.0167   -4.5501
            26  O5a O     6.0126   -5.3792
            27  C1c C     5.2959   -4.1376
            28  N1b N     4.5778   -4.5510
            29  C1b C     5.2948   -3.3084
            30  C1c C     6.0129   -2.8908
            31  C1a C     6.0119   -2.0616
            32  C1a C     6.7321   -3.3066
            33  C5a C     3.8638   -4.1376
            34  C1a C     3.1488   -4.5492
            35  O5a O     3.8648   -3.3126
            36  C1a C    13.2062   -5.3787
            37  C1c C    13.9200   -4.1408
            38  C5a C    14.6347   -4.5529
            39  N1a N    15.3490   -4.1400
            40  O5a O    14.6352   -5.3779
            41  C1b C    13.9195   -3.3158
            42  C8y C    14.6338   -2.9029
            43  C8x C    15.3455   -3.3138
            44  C8x C    16.0597   -2.9009
            45  C8y C    16.0592   -2.0759
            46  C8x C    15.3445   -1.6638
            47  C8x C    14.6303   -2.0767
            48  O1a O    16.7735   -1.6630
BOND        48
            1    17  18 2
            2    10  11 1
            3    11  12 1
            4    12  13 1
            5    12  14 1
            6     8   9 2
            7     1   2 2
            8    10  15 1
            9    27  28 1
            10   25  27 1
            11   20  25 1
            12   27  29 1
            13   29  30 1
            14   30  31 1
            15   30  32 1
            16   25  26 2
            17    1  16 1
            18   28  33 1
            19    3   4 1
            20   33  34 1
            21    1   3 1
            22   33  35 2
            23    3   5 1
            24    5   6 1
            25   16  37 1
            26    6   7 1
            27   37  38 1
            28    6  36 1
            29   38  39 1
            30    8  10 1
            31   38  40 2
            32    4   8 1
            33   37  41 1
            34   19  20 1
            35   41  42 1
            36   17  19 1
            37   15  17 1
            38   19  21 1
            39   21  22 1
            40   22  23 1
            41   42  43 2
            42   43  44 1
            43   44  45 2
            44   45  46 1
            45   46  47 2
            46   47  42 1
            47   22  24 1
            48   45  48 1


entry: C11296
name: --- - N-Acetyl-leu-leu-leu-tyr-amide - NAc-L3Y-amide
formula: C29H47N5O6
kcf:
ATOM        40
            1   N1b N    13.0891   -5.7629
            2   C1c C    13.8034   -6.1758
            3   C5a C    14.5181   -5.7638
            4   N1a N    15.2323   -6.1767
            5   O5a O    14.5185   -4.9388
            6   C1b C    13.8029   -7.0008
            7   C8y C    14.5171   -7.4138
            8   C8x C    15.2288   -7.0028
            9   C8x C    15.9430   -7.4157
            10  C8y C    15.9426   -8.2407
            11  C8x C    15.2279   -8.6528
            12  C8x C    14.5136   -8.2399
            13  O1a O    16.6568   -8.6536
            14  C5a C    12.3647   -6.1700
            15  O5a O    12.3606   -6.9991
            16  C1c C    11.6439   -5.7575
            17  C1b C    11.6428   -4.9283
            18  C1c C    12.3609   -4.5107
            19  C1a C    12.3599   -3.6815
            20  C1a C    13.0801   -4.9265
            21  N1b N    10.9305   -6.1718
            22  C5a C    10.2097   -5.7634
            23  O5a O    10.2056   -4.9343
            24  C1c C     9.4889   -6.1759
            25  N1b N     8.7708   -5.7625
            26  C1b C     9.4878   -7.0051
            27  C1c C    10.2059   -7.4227
            28  C1a C    10.2049   -8.2519
            29  C1a C    10.9251   -7.0069
            30  C5a C     8.0500   -6.1709
            31  O5a O     8.0459   -7.0000
            32  C1c C     7.3292   -5.7584
            33  N1b N     6.6111   -6.1718
            34  C1b C     7.3281   -4.9292
            35  C1c C     8.0462   -4.5116
            36  C1a C     8.0452   -3.6824
            37  C1a C     8.7654   -4.9274
            38  C5a C     5.8971   -5.7584
            39  C1a C     5.1822   -6.1700
            40  O5a O     5.8982   -4.9334
BOND        40
            1    14  15 2
            2     8   9 1
            3    16  21 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12   7 1
            8     1   2 1
            9    10  13 1
            10    6   7 1
            11    3   4 1
            12   24  25 1
            13   22  24 1
            14   21  22 1
            15   24  26 1
            16   26  27 1
            17   27  28 1
            18   27  29 1
            19   22  23 2
            20    3   5 2
            21    2   3 1
            22    2   6 1
            23    7   8 2
            24   14  16 1
            25    1  14 1
            26   16  17 1
            27   32  33 1
            28   30  32 1
            29   25  30 1
            30   32  34 1
            31   34  35 1
            32   35  36 1
            33   35  37 1
            34   30  31 2
            35   17  18 1
            36   33  38 1
            37   18  19 1
            38   38  39 1
            39   18  20 1
            40   38  40 2


entry: C11297
name: --- - N-Acetyl-leu-leu-tyr-amide - NAc-LLY-amide
formula: C23H36N4O5
kcf:
ATOM        32
            1   N1b N     7.0891   -6.2162
            2   C1c C     7.8034   -5.8033
            3   C5a C     8.5181   -6.2154
            4   N1a N     9.2323   -5.8025
            5   O5a O     8.5185   -7.0404
            6   C1b C     7.8029   -4.9783
            7   C8y C     8.5171   -4.5654
            8   C8x C     9.2288   -4.9763
            9   C8x C     9.9430   -4.5634
            10  C8y C     9.9426   -3.7384
            11  C8x C     9.2279   -3.3263
            12  C8x C     8.5136   -3.7392
            13  O1a O    10.6568   -3.3255
            14  C5a C     6.3680   -5.8092
            15  O5a O     6.3639   -4.9801
            16  C1c C     5.6472   -6.2217
            17  N1b N     4.9291   -5.8083
            18  C1b C     5.6461   -7.0509
            19  C1c C     6.3642   -7.4685
            20  C1a C     6.3632   -8.2977
            21  C1a C     7.0834   -7.0527
            22  C5a C     4.2083   -6.2167
            23  O5a O     4.2042   -7.0458
            24  C1c C     3.4875   -5.8042
            25  N1b N     2.7694   -6.2176
            26  C1b C     3.4864   -4.9750
            27  C1c C     4.2045   -4.5574
            28  C1a C     4.2035   -3.7282
            29  C1a C     4.9237   -4.9732
            30  C5a C     2.0555   -5.8042
            31  C1a C     1.3405   -6.2158
            32  O5a O     2.0565   -4.9792
BOND        32
            1     2   6 1
            2     7   8 2
            3     8   9 1
            4    16  17 1
            5    14  16 1
            6     1  14 1
            7    16  18 1
            8    18  19 1
            9    19  20 1
            10   19  21 1
            11   14  15 2
            12    9  10 2
            13   10  11 1
            14   11  12 2
            15   12   7 1
            16    1   2 1
            17   10  13 1
            18    6   7 1
            19    3   4 1
            20   24  25 1
            21   22  24 1
            22   17  22 1
            23   24  26 1
            24   26  27 1
            25   27  28 1
            26   27  29 1
            27   22  23 2
            28   25  30 1
            29    3   5 2
            30   30  31 1
            31    2   3 1
            32   30  32 2


entry: C11298
name: --- - N-Formyl-norleucyl-leucyl-phenylalanyl-methylester - f-NLP-ME
formula: C23H35N3O5
kcf:
ATOM        31
            1   C1c C    11.8000   -7.5875
            2   C7a C    12.5167   -7.1709
            3   O7a O    12.5125   -6.3417
            4   O7a O    13.2333   -7.5834
            5   C1a C    13.9458   -7.1667
            6   N1b N    11.0791   -7.1750
            7   C5a C    10.3583   -7.5834
            8   O5a O    10.3542   -8.4125
            9   C1c C     9.6375   -7.1709
            10  C8y C    12.5250   -8.8333
            11  C8x C    12.5250   -9.6625
            12  C8x C    13.2453  -10.0750
            13  C8x C    13.9573   -9.6625
            14  C8x C    13.9573   -8.8333
            15  C8x C    13.2453   -8.4166
            16  C1b C    11.8041   -8.4166
            17  N1b N     8.9194   -7.5843
            18  C5a C     8.2000   -7.1708
            19  C1c C     7.4875   -7.5833
            20  N1b N     6.7708   -7.1708
            21  C4a C     6.0541   -7.5833
            22  O4a O     5.3375   -7.1708
            23  C1b C     9.6364   -6.3417
            24  C1c C    10.3545   -5.9241
            25  C1a C    10.3535   -5.0949
            26  C1a C    11.0737   -6.3399
            27  O5a O     8.1997   -6.3417
            28  C1b C     7.4875   -8.4125
            29  C1b C     8.2019   -8.8292
            30  C1b C     8.2019   -9.6583
            31  C1a C     8.9206  -10.0708
BOND        31
            1    10  16 1
            2     1  16 1
            3     9  17 1
            4     7   9 1
            5    17  18 1
            6     4   5 1
            7    18  19 1
            8     2   3 2
            9    19  20 1
            10    1   6 1
            11   20  21 1
            12    1   2 1
            13   21  22 2
            14    6   7 1
            15    9  23 1
            16    2   4 1
            17   23  24 1
            18   10  11 2
            19   24  25 1
            20   11  12 1
            21   24  26 1
            22   12  13 2
            23   18  27 2
            24   13  14 1
            25   19  28 1
            26   14  15 2
            27   28  29 1
            28   15  10 1
            29   29  30 1
            30    7   8 2
            31   30  31 1


entry: C11299
name: --- - Virginiamycin M1 - Mikamycin A - Pristinamycin IIA
formula: C28H35N3O7
kcf:
ATOM        38
            1   C2y C    11.6436   -3.4512
            2   N1y N    12.4637   -3.4133
            3   C2x C    11.4264   -4.2435
            4   C7x C    10.9306   -3.0449
            5   C5x C    13.1733   -2.9967
            6   C1x C    12.7568   -4.1822
            7   C1x C    12.1154   -4.6987
            8   O7x O    10.2176   -3.4512
            9   O7x O    10.9272   -2.2181
            10  C8y C    13.8829   -3.4133
            11  O5x O    13.1698   -2.1733
            12  C1y C     9.5113   -3.0449
            13  N5x N    14.5684   -2.9656
            14  C8x C    14.0932   -4.2098
            15  C1y C     9.5113   -2.2216
            16  C1c C     8.7941   -3.4477
            17  C8y C    15.2064   -3.4822
            18  O2x O    14.9133   -4.2470
            19  C2x C    10.2176   -1.8112
            20  C1a C     8.9182   -1.6361
            21  C1a C     8.7906   -4.2746
            22  C1a C     8.0776   -3.0380
            23  C1x C    16.0780   -3.1518
            24  C2x C    10.2176   -0.9913
            25  C5x C    16.2842   -2.3560
            26  C5x C    10.9306   -0.5816
            27  C1x C    15.7056   -1.7698
            28  O5x O    17.0801   -2.1353
            29  N1x N    11.6436   -0.9844
            30  O5x O    10.9272    0.2453
            31  C1y C    15.9194   -0.9740
            32  C1x C    12.3568   -0.5781
            33  C2x C    15.2064   -0.5678
            34  O1a O    16.6807   -0.6609
            35  C2x C    13.0698   -0.9809
            36  C2y C    14.4967   -0.9775
            37  C2x C    13.7794   -0.5747
            38  C1a C    14.4932   -1.8009
BOND        40
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   12  16 1 #Down
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   19  24 2
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   26  30 2
            30   27  31 1
            31   29  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   33  36 2
            36   35  37 2
            37   36  38 1
            38    6   7 1
            39   17  18 1
            40   36  37 1


entry: C11300
name: --- - Soraphen A
formula: C29H44O8
kcf:
ATOM        37
            1   C8x C     5.6917  -10.1291
            2   C8x C     5.6917  -10.9583
            3   C8x C     6.4121  -11.3708
            4   C8x C     7.1282  -10.9583
            5   C8y C     7.1282  -10.1291
            6   C8x C     6.4121   -9.7125
            7   C1x C     7.8333   -8.8792
            8   C1x C     7.1166   -8.4667
            9   C1x C     7.1125   -7.6375
            10  C1x C     7.8250   -7.2167
            11  C1y C     8.5417   -7.6333
            12  C1y C     9.2584   -7.2125
            13  C2x C     9.9750   -7.6291
            14  C2x C    10.6917   -7.2084
            15  O2a O     9.2542   -6.3833
            16  C1y C    11.4084   -7.6250
            17  C1a C    12.1250   -7.2042
            18  C1y C    11.4042   -8.4542
            19  C1y C    12.1208   -8.8667
            20  C1y C    12.1166   -9.6959
            21  C1a C    12.8333   -8.4500
            22  O1a O    12.8291  -10.1125
            23  C1y C    11.3959  -10.1083
            24  O2a O    11.3917  -10.9375
            25  C1z C    10.6750   -9.6917
            26  O2x O    10.6708   -8.8625
            27  C1y C     9.9541  -10.1041
            28  C7x C     9.2334   -9.6875
            29  O7x O     8.5125  -10.1000
            30  C1y C     7.7916   -9.6834
            31  O7x O     9.2292   -8.8583
            32  C1a C     9.9500  -10.9333
            33  O1a O    10.6708  -10.5208
            34  O2a O     8.5375   -8.4625
            35  C1a C     9.9708   -5.9667
            36  C1a C    12.1083  -11.3500
            37  C1a C     9.2542   -8.0416
BOND        39
            1    18  26 1 #Up
            2     2   3 1
            3    18  19 1
            4     8   9 1
            5    19  20 1
            6     3   4 2
            7    19  21 1 #Up
            8     9  10 1
            9    20  22 1 #Down
            10    4   5 1
            11   20  23 1
            12   10  11 1
            13   23  24 1 #Up
            14    5   6 2
            15   23  25 1
            16   11  12 1
            17   25  26 1 #Up
            18    6   1 1
            19   25  27 1
            20   12  13 1
            21   27  28 1
            22    5  30 1
            23   28  29 1
            24   13  14 2
            25   29  30 1
            26   28  31 2
            27   12  15 1 #Down
            28   27  32 1 #Down
            29   30   7 1
            30   25  33 1 #Down
            31   14  16 1
            32   11  34 1 #Up
            33    1   2 2
            34   16  17 1 #Down
            35   15  35 1
            36    7   8 1
            37   24  36 1
            38   16  18 1
            39   34  37 1


entry: C11301
name: --- - Sulfoglycolithocholate - Glycolithocholate 3-sulfate - Sulfolithocholylglycine
formula: C26H42NO7S
kcf:
ATOM        35
            1   C1y C     7.3391   -5.6295
            2   C1y C     8.0460   -5.2225
            3   C1y C     6.6426   -5.2260
            4   C1x C     7.3391   -6.4363
            5   C1z C     8.0564   -4.4260
            6   C1x C     9.4184   -5.2398
            7   C1z C     5.9322   -5.6295
            8   C1x C     6.6426   -4.4156
            9   C1x C     6.6426   -6.8363
            10  C1y C     8.7453   -4.0432
            11  C1x C     7.3391   -4.0156
            12  C1a C     8.0667   -3.6226
            13  C1x C     9.4253   -4.4467
            14  C1y C     5.9253   -6.4260
            15  C1x C     5.2391   -5.2260
            16  C1a C     5.9322   -4.8156
            17  C1c C     8.7591   -3.2399
            18  C1x C     5.2288   -6.8260
            19  C1x C     4.5288   -5.6295
            20  C1b C     9.4633   -2.8426
            21  C1a C     8.0633   -2.6501
            22  C1y C     4.5184   -6.4260
            23  C1b C    10.1529   -3.2606
            24  O2a O     3.8039   -6.8260
            25  C5a C    10.8564   -2.8674
            26  N1b N    11.5460   -3.2812
            27  O5a O    10.8667   -2.0639
            28  C1b C    12.2621   -2.8788
            29  C6a C    12.9665   -3.3014
            30  S4a S     2.9792   -6.8208
            31  O3c O     2.9750   -6.0000
            32  O3c O     2.1584   -6.8167
            33  O0  O     2.9750   -7.6417 #-
            34  O6a O    12.9526   -4.1263
            35  O6a O    13.6878   -2.9009
BOND        38
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     5  10 1
            7     5  11 1
            8     5  12 1 #Up
            9     6  13 1
            10    7  14 1
            11    7  15 1
            12    7  16 1 #Up
            13   10  17 1
            14   14  18 1
            15   15  19 1
            16   17  20 1
            17   17  21 1 #Down
            18   18  22 1
            19   20  23 1
            20   22  24 1 #Down
            21   23  25 1
            22   25  26 1
            23   25  27 2
            24    8  11 1
            25    9  14 1
            26   10  13 1
            27   19  22 1
            28   26  28 1
            29   28  29 1
            30   24  30 1
            31   30  31 2
            32    1   2 1
            33   30  32 2
            34    1   3 1
            35   30  33 1
            36   29  34 2
            37    1   4 1
            38   29  35 1


entry: C11302
name: --- - S-Octyl GSH - S-Octyl glutathione
formula: C18H33N3O6S
kcf:
ATOM        28
            1   C1c C     6.8517   -6.2777
            2   C5a C     7.5618   -5.8685
            3   N1b N     6.1451   -5.8685
            4   C1b C     6.8655   -7.2389
            5   O5a O     7.5618   -5.0536
            6   C5a C     5.4392   -6.2777
            7   S2a S     6.0823   -7.6936
            8   C1b C     4.7326   -5.8685
            9   O5a O     5.4392   -7.0961
            10  C1b C     6.0823   -8.5121
            11  C1b C     4.0260   -6.2777
            12  C1b C     5.3799   -8.9212
            13  C1c C     3.3201   -5.8685
            14  C1b C     4.6698   -8.5121
            15  C6a C     2.6135   -6.2777
            16  N1a N     3.3201   -5.0536
            17  C1b C     3.9632   -8.9212
            18  O6a O     1.9069   -5.8685
            19  O6a O     2.6169   -7.0961
            20  C1b C     3.2566   -8.5121
            21  C1b C     2.5507   -8.9212
            22  C1b C     1.8410   -8.5113
            23  C1a C     1.1308   -8.9205
            24  N1b N     8.2717   -6.2782
            25  C1b C     8.9776   -5.8688
            26  C6a C     9.6874   -6.2785
            27  O6a O    10.3975   -5.8691
            28  O6a O     9.6873   -7.0976
BOND        27
            1     6   8 1
            2     6   9 2
            3     7  10 1
            4     8  11 1
            5    10  12 1
            6    11  13 1
            7    12  14 1
            8    13  15 1 #Up
            9    13  16 1
            10   14  17 1
            11   15  18 1
            12   15  19 2
            13   17  20 1
            14   20  21 1
            15   21  22 1
            16    1   2 1
            17   22  23 1
            18    1   3 1
            19    2  24 1
            20    1   4 1 #Down
            21   24  25 1
            22    2   5 2
            23   25  26 1
            24    3   6 1
            25   26  27 2
            26    4   7 1
            27   26  28 1


entry: C11303
name: --- - S-Decyl GSH - S-Decyl glutathione
formula: C20H37N3O6S
kcf:
ATOM        30
            1   C1c C    10.6892   -7.6944
            2   C5a C    11.3993   -7.2852
            3   N1b N     9.9826   -7.2852
            4   C1b C    10.7030   -8.6556
            5   O5a O    11.3993   -6.4703
            6   C5a C     9.2767   -7.6944
            7   S2a S     9.9198   -9.1103
            8   C1b C     8.5701   -7.2852
            9   O5a O     9.2767   -8.5128
            10  C1b C     9.9198   -9.9288
            11  C1b C     7.8635   -7.6944
            12  C1b C     9.2133  -10.3379
            13  C1c C     7.1534   -7.2852
            14  C1b C     8.5073   -9.9288
            15  C6a C     6.4510   -7.6944
            16  N1a N     7.1534   -6.4703
            17  C1b C     7.8007  -10.3379
            18  O6a O     5.7444   -7.2852
            19  O6a O     6.4544   -8.5128
            20  C1b C     7.0941   -9.9288
            21  C1b C     6.3882  -10.3379
            22  C1b C     5.6785   -9.9280
            23  C1b C     4.9683  -10.3371
            24  N1b N    12.1092   -7.6949
            25  C1b C    12.8151   -7.2855
            26  C6a C    13.5249   -7.6952
            27  O6a O    14.2350   -7.2858
            28  O6a O    13.5248   -8.5143
            29  C1b C     4.2587   -9.9272
            30  C1a C     3.5527  -10.3363
BOND        29
            1     7  10 1
            2     8  11 1
            3    10  12 1
            4    11  13 1
            5    12  14 1
            6    13  15 1 #Up
            7    13  16 1
            8    14  17 1
            9    15  18 1
            10   15  19 2
            11   17  20 1
            12   20  21 1
            13   21  22 1
            14    1   2 1
            15   22  23 1
            16    1   3 1
            17    2  24 1
            18    1   4 1 #Down
            19   24  25 1
            20    2   5 2
            21   25  26 1
            22    3   6 1
            23   26  27 2
            24    4   7 1
            25   26  28 1
            26    6   8 1
            27   23  29 1
            28    6   9 2
            29   29  30 1


entry: C11304
name: --- - S-(PGA1)-glutathione
formula: C30H49N3O10S
kcf:
ATOM        44
            1   C1y C    14.0149   -1.5859
            2   C1y C    13.9943   -2.4135
            3   C5x C    13.2322   -1.3135
            4   C1b C    14.7219   -1.1721
            5   C1y C    13.2012   -2.6549
            6   C2b C    14.7115   -2.8239
            7   C1x C    12.7357   -1.9790
            8   O5x O    12.9839   -0.5273
            9   C1b C    15.4391   -1.5825
            10  C2b C    15.4219   -2.4135
            11  C1b C    16.1495   -1.1721
            12  C1c C    16.1391   -2.8204
            13  C1b C    16.8667   -1.5825
            14  C1b C    16.8529   -2.4066
            15  O1a O    16.0873   -3.6618
            16  C1b C    17.5840   -1.1721
            17  C1b C    17.5667   -2.8204
            18  C1b C    18.2943   -1.5825
            19  C1b C    18.2840   -2.4066
            20  C6a C    19.0115   -1.1721
            21  C1b C    18.9977   -2.8204
            22  O6a O    19.7219   -1.5825
            23  O6a O    19.0115   -0.3445
            24  C1a C    19.7115   -2.4066
            25  C1c C    13.9684   -4.9764
            26  C5a C    14.6785   -5.3857
            27  N1b N    13.2617   -5.3857
            28  C1b C    13.9822   -4.0152
            29  O5a O    14.6785   -6.2005
            30  C5a C    12.5559   -4.9764
            31  S2a S    13.1990   -3.5605
            32  C1b C    11.8492   -5.3857
            33  O5a O    12.5559   -4.1622
            34  C1b C    11.1427   -4.9764
            35  C1c C    10.4326   -5.3857
            36  C6a C     9.7302   -4.9764
            37  N1a N    10.4326   -6.2005
            38  O6a O     9.0236   -5.3857
            39  O6a O     9.7336   -4.1622
            40  N1b N    15.3884   -4.9760
            41  C1b C    16.0942   -5.3854
            42  C6a C    16.8041   -4.9757
            43  O6a O    17.5141   -5.3850
            44  O6a O    16.8039   -4.1607
BOND        44
            1    19  21 1
            2    20  22 1
            3    20  23 2
            4    21  24 1
            5     5   7 1
            6     1   2 1
            7     1   3 1
            8     1   4 1
            9     2   5 1
            10    2   6 1 #Up
            11    3   7 1
            12    3   8 2
            13    4   9 1
            14    6  10 2
            15    9  11 1
            16   10  12 1
            17   11  13 1
            18   12  14 1
            19   12  15 1 #Down
            20   25  26 1
            21   25  27 1
            22   25  28 1 #Up
            23   26  29 2
            24   27  30 1
            25   28  31 1
            26   30  32 1
            27   30  33 2
            28   32  34 1
            29   34  35 1
            30   35  36 1 #Down
            31   35  37 1
            32   36  38 1
            33   36  39 2
            34   13  16 1
            35   26  40 1
            36   14  17 1
            37   40  41 1
            38   16  18 1
            39   41  42 1
            40   17  19 1
            41   42  43 2
            42   18  20 1
            43   42  44 1
            44   31   5 1


entry: C11305
name: --- - Triphenyltetrazolium chloride - 2,3,5-Triphenyltetrazolium chloride
formula: C19H15N4. Cl
kcf:
ATOM        24
            1   C8x C    14.1501  -10.4140
            2   C8x C    12.9365  -11.1609
            3   C8x C    11.7229  -10.4607
            4   C8y C    11.7229   -9.0604
            5   C8x C    12.8898   -8.3603
            6   C8x C    14.1501   -9.0137
            7   N5y N    10.5093   -8.3603 #+
            8   N4y N     9.1090   -8.3603
            9   N5x N     8.6889   -7.0066
            10  C8y C     9.8091   -6.2131
            11  N5x N    10.9294   -7.0066
            12  C8x C     5.4682  -10.4607
            13  C8x C     5.4682   -9.0604
            14  C8x C     6.6818   -8.3603
            15  C8y C     7.8954   -9.0604
            16  C8x C     7.8954  -10.4607
            17  C8x C     6.6818  -11.1609
            18  C8y C     9.8091   -4.8128
            19  C8x C     8.5955   -4.1127
            20  C8x C     8.5955   -2.7124
            21  C8x C     9.8091   -2.0122
            22  C8x C    11.0227   -2.7124
            23  C8x C    11.0227   -4.1127
            24  X   Cl   12.8800   -6.9533 #-
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    7  11 2
            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   15   8 1
            20   10  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


entry: C11306
name: --- - Acetylleucyl-leucyl-norleucinal
formula: C20H37N3O4
kcf:
ATOM        27
            1   C4a C    12.1306   -5.8676
            2   C1c C    11.4181   -5.4551
            3   N1b N    10.7014   -5.8676
            4   C1b C    11.4181   -4.6259
            5   C1b C    12.1325   -4.2092
            6   C1b C    12.1325   -3.3801
            7   C1a C    12.8512   -2.9676
            8   O4a O    12.8454   -5.4557
            9   C5a C     9.9806   -5.4592
            10  O5a O     9.9765   -4.6301
            11  C1c C     9.2598   -5.8717
            12  N1b N     8.5417   -5.4583
            13  C1b C     9.2587   -6.7009
            14  C1c C     9.9768   -7.1185
            15  C1a C     9.9758   -7.9477
            16  C1a C    10.6960   -6.7027
            17  C5a C     7.8209   -5.8667
            18  O5a O     7.8168   -6.6958
            19  C1c C     7.1001   -5.4542
            20  N1b N     6.3820   -5.8676
            21  C1b C     7.0990   -4.6250
            22  C1c C     7.8171   -4.2074
            23  C1a C     7.8161   -3.3782
            24  C1a C     8.5363   -4.6232
            25  C5a C     5.6680   -5.4542
            26  C1a C     4.9530   -5.8658
            27  O5a O     5.6690   -4.6292
BOND        26
            1    11  13 1 #Down
            2    13  14 1
            3    14  15 1
            4    14  16 1
            5     9  10 2
            6     1   2 1
            7     2   3 1
            8     2   4 1 #Up
            9     4   5 1
            10    5   6 1
            11    6   7 1
            12    1   8 2
            13   19  20 1
            14   17  19 1
            15   12  17 1
            16   19  21 1 #Up
            17   21  22 1
            18   22  23 1
            19   22  24 1
            20   17  18 2
            21   11  12 1
            22   20  25 1
            23    9  11 1
            24   25  26 1
            25    3   9 1
            26   25  27 2


entry: C11307
name: --- - Cetylpyridinium chloride
formula: C21H38N. Cl. H2O
kcf:
ATOM        24
            1   N5y N    27.0900  -15.9600 #+
            2   C8x C    27.0900  -17.3600
            3   C8x C    28.3024  -18.0600
            4   C8x C    29.5149  -17.3600
            5   C8x C    29.5149  -15.9600
            6   C8x C    28.3024  -15.2600
            7   C1b C    25.8776  -15.2600
            8   C1b C    24.6651  -15.9600
            9   C1b C    23.4527  -15.2600
            10  C1a C    22.2403  -15.9600
            11  X   Cl   27.0900  -13.9300 #-
            12  O0  O    31.9900  -16.6600
            13  C1b C    24.6651  -15.9600
            14  C1b C    23.4527  -15.2600
            15  C1b C    24.6651  -15.9600
            16  C1b C    23.4527  -15.2600
            17  C1b C    24.6651  -15.9600
            18  C1b C    23.4527  -15.2600
            19  C1b C    24.6651  -15.9600
            20  C1b C    23.4527  -15.2600
            21  C1b C    24.6651  -15.9600
            22  C1b C    23.4527  -15.2600
            23  C1b C    24.6651  -15.9600
            24  C1b C    23.4527  -15.2600
BOND        22
            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     8   9 1
            10    9  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   20  21 1
            19   21  22 1
            20   22  23 1
            21   23  24 1
            22   24  10 1


entry: C11308
name: --- - Chymostatin
formula: C31H41N7O6
comment: Mixture of components A, B and C. Major form is A.
kcf:
ATOM        44
            1   C8x C     3.4958   -5.7042
            2   C8x C     3.4958   -6.5334
            3   C8x C     4.2120   -6.9500
            4   C8x C     4.9282   -6.5334
            5   C8y C     4.9282   -5.7042
            6   C8x C     4.2120   -5.2917
            7   C1b C     5.6471   -5.2922
            8   C1c C     6.3654   -5.7053
            9   N1b N     7.0844   -5.2933
            10  C6a C     6.3648   -6.5344
            11  O6a O     5.6459   -6.9506
            12  O6a O     7.0832   -6.9516
            13  C5a C     7.8027   -5.7063
            14  N1b N     8.5217   -5.2944
            15  O5a O     7.8021   -6.5355
            16  C1c C     9.2400   -5.7074
            17  C5a C     9.9548   -5.2954
            18  C1y C     9.2394   -6.5366
            19  C1x C     8.5224   -6.9491
            20  C1x C     8.5218   -7.7783
            21  N1x N     9.2401   -8.1913
            22  C2y C     9.9549   -7.7793
            23  N1x N     9.9555   -6.9502
            24  N2a N    10.6733   -8.1924
            25  N1b N    10.6731   -5.7085
            26  O5a O     9.9554   -4.4663
            27  C1c C    11.3920   -5.2965
            28  C5a C    12.1104   -5.7095
            29  C1b C    11.3927   -4.4673
            30  C1c C    12.1116   -4.0512
            31  C1a C    12.1122   -3.2220
            32  C1a C    12.8299   -4.4684
            33  N1b N    12.8293   -5.2976
            34  O5a O    12.1098   -6.5387
            35  C1c C    13.5477   -5.7106
            36  C4a C    14.2666   -5.2986
            37  C1b C    13.5470   -6.5398
            38  C8y C    14.2654   -6.9569
            39  C8x C    14.2616   -7.7831
            40  C8x C    14.9799   -8.1961
            41  C8x C    15.6947   -7.7842
            42  C8x C    15.6953   -6.9550
            43  C8x C    14.9811   -6.5378
            44  O4a O    14.2672   -4.4695
BOND        46
            1    22  23 1
            2    23  18 1
            3     5   6 2
            4    22  24 2
            5    10  12 1
            6    17  25 1
            7     6   1 1
            8    17  26 2
            9     9  13 1
            10   25  27 1
            11   27  28 1
            12   13  14 1
            13   27  29 1 #Up
            14    5   7 1
            15   29  30 1
            16   13  15 2
            17   30  31 1
            18    1   2 2
            19   30  32 1
            20   14  16 1
            21   28  33 1
            22    8   7 1 #Down
            23   28  34 2
            24   16  17 1
            25   33  35 1
            26    2   3 1
            27   35  36 1
            28   16  18 1 #Down
            29   35  37 1 #Down
            30    8   9 1
            31   37  38 1
            32    3   4 2
            33    8  10 1
            34    4   5 1
            35   10  11 2
            36   18  19 1
            37   38  39 2
            38   39  40 1
            39   40  41 2
            40   41  42 1
            41   42  43 2
            42   43  38 1
            43   19  20 1
            44   20  21 1
            45   36  44 2
            46   21  22 1


entry: C11309
name: --- - Calcimycin - Ionophore A23187
formula: C29H37N3O6
kcf:
ATOM        38
            1   C1c C     7.6042  -12.7625
            2   C1a C     8.2728  -12.3083
            3   C1y C     5.9997  -10.8956
            4   C1z C     5.5976  -11.6160
            5   O2x O     6.0219  -12.3252
            6   C1y C     6.8447  -12.3121
            7   C1y C     7.2468  -11.5917
            8   C1x C     6.8261  -10.8845
            9   C1y C     3.9475  -11.6151
            10  C1x C     4.3605  -12.3293
            11  C1x C     5.1869  -12.3279
            12  O2x O     5.1839  -10.9002
            13  C1y C     4.3610  -10.8995
            14  C1b C     3.9782  -10.1806
            15  C1a C     3.1225  -11.6152
            16  C1a C     8.0217  -11.5970
            17  C1a C     5.5772  -10.1870
            18  C8x C     0.4250   -9.7625
            19  C8y C     0.4250  -10.5875
            20  C8y C     1.1412  -11.0000
            21  C8x C     1.1412   -9.3500
            22  C8y C     1.8532   -9.7625
            23  C8y C     1.8497  -10.5895
            24  N5x N     2.6352  -10.8484
            25  C8y C     3.1240  -10.1813
            26  O2x O     2.6408   -9.5102
            27  N1b N    -0.2893  -11.0004
            28  C1a C    -1.0039  -10.5882
            29  C6a C     1.1422  -11.8250
            30  O6a O     1.8572  -12.2366
            31  O6a O     0.4283  -12.2384
            32  C5a C     7.6295  -13.5871
            33  O5a O     6.9280  -14.0213
            34  C8y C     8.3562  -13.9775
            35  N4x N     8.4708  -14.7964
            36  C8x C     9.2827  -14.9432
            37  C8x C     9.6730  -14.2164
            38  C8x C     9.1025  -13.6205
BOND        42
            1     4   5 1
            2     5   6 1
            3    18  19 1
            4    19  20 2
            5    20  23 1
            6    22  21 1
            7    21  18 2
            8     9  10 1
            9    10  11 1
            10   11   4 1
            11    4  12 1
            12   12  13 1
            13   22  23 2
            14   23  24 1
            15   24  25 2
            16   25  26 1
            17   26  22 1
            18   13   9 1
            19   19  27 1
            20    6   7 1
            21   27  28 1
            22   13  14 1 #Down
            23   20  29 1
            24    7   8 1
            25   29  30 1
            26    9  15 1 #Down
            27   29  31 2
            28   25  14 1
            29    8   3 1
            30    1  32 1
            31    7  16 1 #Up
            32   32  33 2
            33   32  34 1
            34    3  17 1 #Down
            35    6   1 1 #Up
            36    1   2 1
            37    3   4 1
            38   34  35 1
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   38  34 2


entry: C11310
name: --- - 1-Methyl-4-phenylpyridinium - N-Methyl-4-phenylpyridine - Cyperquat
formula: C12H12N
kcf:
ATOM        13
            1   C8x C    -0.7958   -5.5083
            2   C8x C    -0.7958   -6.3375
            3   C8x C    -0.0755   -6.7542
            4   C8x C     0.6407   -6.3375
            5   C8y C     0.6407   -5.5083
            6   C8x C    -0.0755   -5.0958
            7   C8y C     1.3596   -5.0964
            8   C8x C     2.0767   -5.5104
            9   C8x C     2.7957   -5.0984
            10  N5y N     2.7963   -4.2692 #+
            11  C8x C     2.0780   -3.8520
            12  C8x C     1.3590   -4.2682
            13  C1a C     3.5153   -3.8531
BOND        14
            1     5   7 1
            2     1   2 2
            3     2   3 1
            4     3   4 2
            5     4   5 1
            6     5   6 2
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12   7 1
            13    6   1 1
            14   10  13 1


entry: C11311
name: --- - Oligomycin A
formula: C45H74O11
kcf:
ATOM        56
            1   C1y C     4.4912   -9.6458
            2   C1b C     5.2032  -10.0541
            3   C1c C     5.9153   -9.6458
            4   O1a O     5.9153   -8.8208
            5   C1x C     3.0672   -8.8208
            6   C1x C     3.0672   -9.6458
            7   C1y C     3.7792  -10.0541
            8   O2x O     4.4912   -8.8208
            9   C1z C     3.7792   -8.4041
            10  C1x C     0.9917   -3.4708
            11  C1y C     1.7037   -3.0541
            12  C2x C     0.9917   -4.2958
            13  C2x C     0.2860   -4.7059
            14  C2x C     0.2861   -5.5261
            15  C2x C     0.9941   -5.9340
            16  C1y C     0.9923   -6.7551
            17  C1x C     1.7049   -7.1711
            18  C1y C     2.4157   -3.4708
            19  C1z C     3.1280   -3.0590
            20  C5x C     3.8413   -3.4768
            21  C1y C     4.5559   -3.0641
            22  C1y C     5.2712   -3.4834
            23  C5x C     6.7040   -3.4914
            24  C1y C     5.9877   -3.0705
            25  C1y C     6.6994   -4.3206
            26  C1y C     7.3995   -5.5700
            27  C1y C     7.4119   -4.7396
            28  C2x C     6.6765   -5.9752
            29  C7x C     5.9364   -7.2001
            30  C2x C     6.6640   -6.8010
            31  O7x O     5.2275   -6.7718
            32  C1y C     4.5040   -7.1720
            33  C1y C     3.7952   -6.7386
            34  C1x C     2.3578   -6.7018
            35  C1y C     3.0681   -7.1385
            36  C1a C     1.6959   -2.2291
            37  O1a O     2.4084   -4.2958
            38  C1a C     3.7084   -2.4708
            39  O1a O     2.5375   -2.4708
            40  O5x O     3.8334   -4.2999
            41  C1a C     4.5500   -2.2374
            42  O1a O     5.2667   -4.3083
            43  C1a C     5.9834   -2.2416
            44  O5x O     7.4125   -3.0708
            45  C1a C     5.9792   -4.7249
            46  O1a O     8.1209   -4.3208
            47  C1a C     8.1084   -5.9791
            48  O7x O     5.9292   -8.0249
            49  C1a C     3.7875   -5.9124
            50  C1b C     0.2750   -7.1624
            51  C1a C    -0.4416   -6.7499
            52  C1y C     4.4959   -7.9958
            53  C1a C     5.2084   -8.4083
            54  O2x O     3.0625   -7.9916
            55  C1a C     3.7750  -10.8791
            56  C1a C     6.6250  -10.0583
BOND        58
            1    29  30 1
            2     5   9 1
            3     6   7 1
            4    31  32 1
            5    33  32 1
            6     7   1 1
            7    15  16 1
            8    16  17 1
            9    33  35 1
            10   34  35 1
            11   17  34 1
            12   11  36 1 #Down
            13    1   8 1
            14   18  37 1 #Down
            15    9   8 1 #Up
            16   19  38 1 #Up
            17   18  19 1
            18   19  39 1 #Down
            19   20  19 1
            20   20  40 2
            21   10  12 1
            22   21  41 1 #Down
            23   22  42 1 #Down
            24   20  21 1
            25   24  43 1 #Down
            26   22  21 1
            27   23  44 2
            28    1   2 1
            29   25  45 1 #Up
            30   10  11 1
            31   27  46 1 #Up
            32   18  11 1
            33   26  47 1 #Down
            34   22  24 1
            35   29  48 2
            36   25  23 1
            37   23  24 1
            38   33  49 1 #Down
            39    2   3 1
            40    3   4 1 #Up
            41    5   6 1
            42   16  50 1
            43   25  27 1
            44   50  51 1
            45   28  26 1
            46   32  52 1
            47   26  27 1
            48   52  53 1 #Up
            49   52   9 1
            50   12  13 2
            51    9  54 1
            52   54  35 1
            53   13  14 1
            54    7  55 1 #Down
            55   14  15 2
            56   28  30 2
            57    3  56 1
            58   31  29 1


entry: C11312
name: --- - Oligomycin B
formula: C45H72O12
kcf:
ATOM        57
            1   C1y C     4.1578   -8.0959
            2   C1b C     4.8698   -8.5042
            3   C1c C     5.5819   -8.0959
            4   O1a O     5.5819   -7.2709
            5   C5x C     2.7338   -7.2709
            6   C1x C     2.7338   -8.0959
            7   C1y C     3.4458   -8.5042
            8   O2x O     4.1578   -7.2709
            9   C1z C     3.4458   -6.8542
            10  C1x C     0.6583   -1.9209
            11  C1y C     1.3703   -1.5042
            12  C2x C     0.6583   -2.7459
            13  C2x C    -0.0474   -3.1560
            14  C2x C    -0.0473   -3.9762
            15  C2x C     0.6607   -4.3841
            16  C1y C     0.6589   -5.2052
            17  C1x C     1.3715   -5.6212
            18  C1y C     2.0823   -1.9209
            19  C1z C     2.7946   -1.5091
            20  C5x C     3.5079   -1.9269
            21  C1y C     4.2225   -1.5142
            22  C1y C     4.9378   -1.9335
            23  C5x C     6.3706   -1.9415
            24  C1y C     5.6543   -1.5206
            25  C1y C     6.3660   -2.7707
            26  C1y C     7.0661   -4.0201
            27  C1y C     7.0785   -3.1897
            28  C2x C     6.3431   -4.4253
            29  C7x C     5.6030   -5.6502
            30  C2x C     6.3306   -5.2511
            31  O7x O     4.8941   -5.2219
            32  C1y C     4.1706   -5.6221
            33  C1y C     3.4618   -5.1887
            34  C1x C     2.0244   -5.1519
            35  C1y C     2.7347   -5.5886
            36  C1a C     1.3625   -0.6792
            37  O1a O     2.0750   -2.7459
            38  C1a C     3.3750   -0.9209
            39  O1a O     2.2041   -0.9209
            40  O5x O     3.5000   -2.7500
            41  C1a C     4.2166   -0.6875
            42  O1a O     4.9333   -2.7584
            43  C1a C     5.6500   -0.6917
            44  O5x O     7.0791   -1.5209
            45  C1a C     5.6458   -3.1750
            46  O1a O     7.7875   -2.7709
            47  C1a C     7.7750   -4.4292
            48  O7x O     5.5958   -6.4750
            49  C1a C     3.4541   -4.3625
            50  C1b C    -0.0584   -5.6125
            51  C1a C    -0.7750   -5.2000
            52  C1y C     4.1625   -6.4459
            53  C1a C     4.8750   -6.8584
            54  O2x O     2.7291   -6.4417
            55  C1a C     3.4416   -9.3292
            56  C1a C     6.2916   -8.5084
            57  O5x O     2.0166   -6.8584
BOND        59
            1    29  30 1
            2     5   9 1
            3     6   7 1
            4    31  32 1
            5    33  32 1
            6     7   1 1
            7    15  16 1
            8    16  17 1
            9    33  35 1
            10   34  35 1
            11   17  34 1
            12   11  36 1 #Down
            13    1   8 1
            14   18  37 1 #Down
            15    9   8 1 #Up
            16   19  38 1 #Up
            17   18  19 1
            18   19  39 1 #Down
            19   20  19 1
            20   20  40 2
            21   10  12 1
            22   21  41 1 #Down
            23   22  42 1 #Down
            24   20  21 1
            25   24  43 1 #Down
            26   22  21 1
            27   23  44 2
            28    1   2 1
            29   25  45 1 #Up
            30   10  11 1
            31   27  46 1 #Up
            32   18  11 1
            33   26  47 1 #Down
            34   22  24 1
            35   29  48 2
            36   25  23 1
            37   23  24 1
            38   33  49 1 #Down
            39    2   3 1
            40    3   4 1 #Up
            41    5   6 1
            42   16  50 1
            43   25  27 1
            44   50  51 1
            45   28  26 1
            46   32  52 1
            47   26  27 1
            48   52  53 1 #Up
            49   52   9 1
            50   12  13 2
            51    9  54 1
            52   54  35 1
            53   13  14 1
            54    7  55 1 #Down
            55   14  15 2
            56   28  30 2
            57    3  56 1
            58   31  29 1
            59    5  57 2


entry: C11313
name: --- - Oligomycin C
formula: C45H74O10
kcf:
ATOM        55
            1   C1y C     5.7078  -15.2750
            2   C1b C     6.4240  -15.6833
            3   C1c C     7.1403  -15.2750
            4   O1a O     7.1403  -14.4458
            5   C1x C     4.2755  -14.4458
            6   C1x C     4.2755  -15.2750
            7   C1y C     4.9917  -15.6833
            8   O2x O     5.7078  -14.4458
            9   C1z C     4.9917  -14.0250
            10  C1x C     2.1917   -9.0667
            11  C1y C     2.9037   -8.6500
            12  C2x C     2.1917   -9.8958
            13  C2x C     1.4818  -10.3101
            14  C2x C     1.4819  -11.1345
            15  C2x C     2.1941  -11.5424
            16  C1y C     2.1923  -12.3676
            17  C1x C     2.9049  -12.7878
            18  C1y C     3.6198   -9.0667
            19  C1y C     4.3363   -8.6549
            20  C5x C     5.0538   -9.0727
            21  C1y C     5.7725   -8.6600
            22  C1y C     6.4920   -9.0793
            23  C5x C     7.9290   -9.0873
            24  C1y C     7.2127   -8.6664
            25  C1y C     7.9244   -9.9206
            26  C1y C     8.6286  -11.1784
            27  C1y C     8.6410  -10.3438
            28  C2x C     7.9015  -11.5836
            29  C7x C     7.1614  -12.8168
            30  C2x C     7.8890  -12.4135
            31  O7x O     6.4483  -12.3843
            32  C1y C     5.7206  -12.7887
            33  C1y C     5.0077  -12.3511
            34  C1x C     3.5619  -12.3143
            35  C1y C     4.2764  -12.7552
            36  C1a C     2.8959   -7.8208
            37  O1a O     3.6125   -9.8958
            38  C1a C     4.3292   -7.9292
            39  O5x O     5.0459   -9.8999
            40  C1a C     5.7666   -7.8291
            41  O1a O     6.4875   -9.9083
            42  C1a C     7.2084   -7.8333
            43  O5x O     8.6416   -8.6667
            44  C1a C     7.2042  -10.3291
            45  O1a O     9.3542   -9.9208
            46  C1a C     9.3417  -11.5875
            47  O7x O     7.1542  -13.6458
            48  C1a C     5.0000  -11.5208
            49  C1b C     1.4708  -12.7791
            50  C1a C     0.7500  -12.3624
            51  C1y C     5.7125  -13.6167
            52  C1a C     6.4292  -14.0292
            53  O2x O     4.2708  -13.6125
            54  C1a C     4.9875  -16.5125
            55  C1a C     7.8500  -15.6875
BOND        57
            1    29  30 1
            2     5   9 1
            3     6   7 1
            4    31  32 1
            5    33  32 1
            6     7   1 1
            7    15  16 1
            8    16  17 1
            9    33  35 1
            10   34  35 1
            11   17  34 1
            12   11  36 1 #Down
            13    1   8 1
            14   18  37 1 #Down
            15    9   8 1 #Up
            16   19  38 1 #Up
            17   18  19 1
            18   20  19 1
            19   20  39 2
            20   10  12 1
            21   21  40 1 #Down
            22   22  41 1 #Down
            23   20  21 1
            24   24  42 1 #Down
            25   22  21 1
            26   23  43 2
            27    1   2 1
            28   25  44 1 #Up
            29   10  11 1
            30   27  45 1 #Up
            31   18  11 1
            32   26  46 1 #Down
            33   22  24 1
            34   29  47 2
            35   25  23 1
            36   23  24 1
            37   33  48 1 #Down
            38    2   3 1
            39    3   4 1 #Up
            40    5   6 1
            41   16  49 1
            42   25  27 1
            43   49  50 1
            44   28  26 1
            45   32  51 1
            46   26  27 1
            47   51  52 1 #Up
            48   51   9 1
            49   12  13 2
            50    9  53 1
            51   53  35 1
            52   13  14 1
            53    7  54 1 #Down
            54   14  15 2
            55   28  30 2
            56    3  55 1
            57   31  29 1


entry: C11314
name: --- - Oligomycin D - Rutamycin
formula: C44H72O11
kcf:
ATOM        55
            1   C1y C    26.8980  -24.2585
            2   C1b C    28.1054  -24.9468
            3   C1c C    29.3130  -24.2585
            4   O1a O    29.3130  -22.8606
            5   C1x C    24.4835  -22.8606
            6   C1x C    24.4835  -24.2585
            7   C1y C    25.6908  -24.9468
            8   O2x O    26.8980  -22.8606
            9   C1z C    25.6908  -22.1512
            10  C1x C    20.9705  -13.7923
            11  C1y C    22.1708  -13.0898
            12  C2x C    20.9705  -15.1900
            13  C2x C    19.7738  -15.8886
            14  C2x C    19.7740  -17.2783
            15  C2x C    20.9746  -17.9660
            16  C1y C    20.9715  -19.3571
            17  C1x C    22.1729  -20.0655
            18  C1y C    23.3781  -13.7923
            19  C1z C    24.5859  -13.0981
            20  C5x C    25.7955  -13.8025
            21  C1y C    27.0071  -13.1068
            22  C1y C    28.2200  -13.8136
            23  C5x C    30.6426  -13.8271
            24  C1y C    29.4351  -13.1175
            25  C1y C    30.6348  -15.2319
            26  C1y C    31.8917  -17.3523
            27  C1y C    31.9129  -15.9453
            28  C2x C    30.5963  -18.0354
            29  C7x C    29.3485  -20.1144
            30  C2x C    30.5751  -19.4345
            31  O7x O    28.1464  -19.3853
            32  C1y C    26.9196  -20.0670
            33  C1y C    25.7178  -19.3293
            34  C1x C    23.2805  -19.2673
            35  C1y C    24.4850  -20.0105
            36  C1a C    22.1576  -11.6920
            37  O1a O    23.3657  -15.1900
            38  C1a C    25.2062  -12.1908
            39  O5x O    25.8522  -15.1970
            40  C1a C    26.9972  -11.7059
            41  O1a O    28.2125  -15.2112
            42  C1a C    29.4278  -11.7130
            43  O5x O    31.8440  -13.1180
            44  C1a C    29.5605  -16.1997
            45  O1a O    33.0453  -15.2322
            46  C1a C    33.0242  -18.0420
            47  O7x O    29.3364  -21.5119
            48  C1a C    25.7048  -17.6506
            49  C1b C    19.7552  -20.0508
            50  C1a C    18.5401  -19.3483
            51  C1x C    26.9760  -21.4629
            52  O2x O    24.4755  -21.4558
            53  C1a C    25.6838  -26.3447
            54  C1a C    30.5094  -24.9539
            55  O1a O    23.5833  -12.0995
BOND        57
            1    29  30 1
            2     5   9 1
            3     6   7 1
            4    31  32 1
            5    33  32 1
            6     7   1 1
            7    15  16 1
            8    16  17 1
            9    33  35 1
            10   34  35 1
            11   17  34 1
            12   11  36 1 #Down
            13    1   8 1
            14   18  37 1 #Down
            15    9   8 1 #Up
            16   19  38 1 #Up
            17   18  19 1
            18   20  19 1
            19   20  39 2
            20   10  12 1
            21   21  40 1 #Down
            22   22  41 1 #Down
            23   20  21 1
            24   24  42 1 #Down
            25   22  21 1
            26   23  43 2
            27    1   2 1
            28   25  44 1 #Up
            29   10  11 1
            30   27  45 1 #Up
            31   18  11 1
            32   26  46 1 #Down
            33   22  24 1
            34   29  47 2
            35   25  23 1
            36   23  24 1
            37   33  48 1 #Down
            38    2   3 1
            39    3   4 1 #Up
            40    5   6 1
            41   16  49 1
            42   25  27 1
            43   49  50 1
            44   28  26 1
            45   32  51 1
            46   26  27 1
            47   51   9 1
            48   12  13 2
            49    9  52 1
            50   52  35 1
            51   13  14 1
            52    7  53 1 #Down
            53   14  15 2
            54   28  30 2
            55    3  54 1
            56   31  29 1
            57   19  55 1 #Down


entry: C11315
name: --- - S-(4-Azidophenacyl)glutathione - S-(p-Azidophenacyl)glutathione
formula: C18H22N6O7S
kcf:
ATOM        32
            1   C1c C     8.3142   -2.1819
            2   C5a C     9.0285   -1.7727
            3   N1b N     7.6034   -1.7727
            4   C1b C     8.3280   -3.1514
            5   O5a O     9.0285   -0.9536
            6   C5a C     6.8934   -2.1819
            7   S2a S     7.5406   -3.6061
            8   C1b C     6.1826   -1.7727
            9   O5a O     6.8934   -3.0044
            10  C1b C     7.5406   -4.4288
            11  C1b C     5.4719   -2.1819
            12  C1c C     4.7617   -1.7727
            13  C6a C     4.0510   -2.1819
            14  N1a N     4.7617   -0.9536
            15  O6a O     3.3402   -1.7727
            16  O6a O     4.0544   -3.0044
            17  N1b N     9.7384   -2.1824
            18  C1b C    10.4526   -1.7730
            19  C6a C    11.1666   -2.1827
            20  O6a O    11.8766   -1.7733
            21  O6a O    11.1664   -3.0059
            22  C5a C     6.8271   -4.8422
            23  C8y C     6.8271   -5.6648
            24  C8x C     6.1186   -6.0711
            25  C8x C     6.1186   -6.8937
            26  C8y C     6.8280   -7.3071
            27  C8x C     7.5416   -6.8937
            28  C8x C     7.5416   -6.0711
            29  O5a O     6.1176   -4.4288
            30  N2b N     6.8280   -8.1298
            31  N0  N     6.1186   -8.5390 #+
            32  N2b N     5.4000   -8.9458 #-
BOND        32
            1     2  17 1
            2     1   2 1
            3    17  18 1
            4     1   3 1
            5    18  19 1
            6     1   4 1 #Down
            7    19  20 2
            8     2   5 2
            9    19  21 1
            10    3   6 1
            11   10  22 1
            12    4   7 1
            13   22  23 1
            14    6   8 1
            15    6   9 2
            16    7  10 1
            17    8  11 1
            18   11  12 1
            19   23  24 2
            20   24  25 1
            21   25  26 2
            22   26  27 1
            23   27  28 2
            24   28  23 1
            25   12  13 1 #Up
            26   22  29 2
            27   12  14 1
            28   26  30 1
            29   13  15 1
            30   30  31 2
            31   13  16 2
            32   31  32 2


entry: C11316
name: --- - Tetraphenylarsonium
formula: C24H20As
kcf:
ATOM        25
            1   C8x C     6.6990  -11.4771
            2   C8y C     6.2686  -12.1809
            3   C8x C     6.6644  -12.9064
            4   C8x C     7.4870  -12.9260
            5   C8x C     7.9174  -12.2222
            6   C8x C     7.5252  -11.4988
            7   C8x C     4.2671  -13.4042
            8   C8x C     4.2671  -14.2292
            9   C8x C     4.9833  -14.6417
            10  C8x C     5.6954  -14.2292
            11  C8x C     5.6954  -13.4042
            12  C8y C     4.9833  -12.9917
            13  C8x C     3.0059  -11.4401
            14  C8x C     2.5851  -12.1497
            15  C8x C     2.9907  -12.8698
            16  C8x C     3.8135  -12.8782
            17  C8y C     4.2343  -12.1686
            18  C8x C     3.8323  -11.4506
            19  C8x C     4.3083  -10.0958
            20  C8x C     4.3083  -10.9208
            21  C8y C     5.0245  -11.3333
            22  C8x C     5.7365  -10.9208
            23  C8x C     5.7365  -10.0958
            24  C8x C     5.0245   -9.6833
            25  Z   As    4.9833  -12.1667
BOND        28
            1     6   1 1
            2     1   2 2
            3     2   3 1
            4     3   4 2
            5     4   5 1
            6    13  14 2
            7    14  15 1
            8    15  16 2
            9    16  17 1
            10   17  18 2
            11   18  13 1
            12    5   6 2
            13    7   8 2
            14    8   9 1
            15    9  10 2
            16   10  11 1
            17   11  12 2
            18   19  20 2
            19   20  21 1
            20   21  22 2
            21   22  23 1
            22   23  24 2
            23   24  19 1
            24   12   7 1
            25   25   2 1
            26   25  17 1
            27   25  12 1
            28   25  21 1


entry: C11317
name: --- - Solutol HS 15
formula: C18H36O3(C2H4O)n
kcf:
ATOM        24
            1   C1a C    -3.0291  -12.3250
            2   C1b C    -2.3125  -11.9125
            3   C1b C    -1.5958  -12.3208
            4   C1b C    -0.8791  -11.9083
            5   C1b C    -0.1625  -12.3166
            6   C1b C     0.5542  -11.9041
            7   C1c C     1.2709  -12.3125
            8   C1b C     1.9875  -11.9000
            9   C1b C     2.7000  -12.3083
            10  C1b C     3.4167  -11.8958
            11  C1b C     4.1334  -12.3041
            12  C1b C     4.8500  -11.8916
            13  C1b C     5.5667  -12.3000
            14  C1b C     6.2834  -11.8875
            15  C1b C     7.0000  -12.2958
            16  O1a O     1.2727  -13.1417
            17  C1b C     7.7125  -11.8833
            18  C1b C     8.4292  -12.2958
            19  C7a C     9.1459  -11.8833
            20  O7a O    10.1650  -12.2950
            21  C1b C    10.8831  -11.8816
            22  C1b C    11.6023  -12.2933
            23  O1a O    12.6662  -11.8799
            24  O7a O     9.1449  -11.0542
BOND        23
            1     3   4 1
            2    14  15 1
            3     7   8 1
            4     7  16 1
            5    15  17 1
            6     8   9 1
            7    17  18 1
            8     4   5 1
            9    18  19 1
            10    9  10 1
            11    2   3 1
            12   10  11 1
            13    5   6 1
            14   11  12 1
            15   19  20 1
            16    1   2 1
            17   20  21 1
            18   12  13 1
            19   21  22 1
            20    6   7 1
            21   22  23 1
            22   13  14 1
            23   19  24 2


entry: C11318
name: --- - (D-Ala(2)-mephe(4)-gly-ol(5))enkephalin - DAMGO - Tyr-D-Ala-Gly-MePhe-Gly-ol
formula: C26H35N5O6
kcf:
ATOM        37
            1   C8x C     5.5973   -8.5299
            2   C8y C     4.8759   -8.1164
            3   C8x C     4.8743   -7.2909
            4   C8x C     5.5918   -6.8722
            5   C8y C     6.3140   -7.2908
            6   C8x C     6.3136   -8.1207
            7   O1a O     4.1604   -8.5343
            8   C1b C     7.0326   -6.8781
            9   C1c C     7.0321   -6.0513
            10  N1a N     6.3141   -5.6364
            11  C5a C     7.7458   -5.6375
            12  N1b N     8.4625   -6.0500
            13  C1c C     9.1791   -5.6333
            14  C5a C     9.8958   -6.0458
            15  N1b N    10.6083   -5.6291
            16  C1b C    11.3250   -6.0417
            17  C5a C    12.0416   -5.6250
            18  N1c N    12.7583   -6.0375
            19  C1c C    13.4750   -5.6208
            20  C5a C    14.1916   -6.0333
            21  N1b N    14.9083   -5.6166
            22  C1b C    15.6250   -6.0292
            23  C1b C    16.3375   -5.6125
            24  O1a O    17.0541   -6.0250
            25  O5a O     7.7440   -4.8084
            26  C1a C     9.1773   -4.8042
            27  O5a O     9.8976   -6.8750
            28  O5a O    12.0398   -4.7959
            29  C1a C    12.7601   -6.8667
            30  C1b C    13.4732   -4.7917
            31  C8y C    14.1909   -4.3776
            32  C8x C    14.9081   -4.7896
            33  C8x C    15.6254   -4.3762
            34  C8x C    15.6240   -3.5461
            35  C8x C    14.8994   -3.1312
            36  C8x C    14.1851   -3.5511
            37  O5a O    14.1934   -6.8625
BOND        38
            1     9  10 1
            2     6   1 1
            3     1   2 2
            4     2   7 1
            5     3   4 2
            6     5   8 1
            7     9   8 1 #Down
            8     4   5 1
            9     2   3 1
            10    5   6 2
            11   19  20 1
            12   20  21 1
            13   21  22 1
            14   22  23 1
            15   11  12 1
            16   23  24 1
            17   12  13 1
            18   11  25 2
            19   13  26 1 #Down
            20   13  14 1
            21   14  27 2
            22   17  28 2
            23   14  15 1
            24   18  29 1
            25   19  30 1 #Up
            26   15  16 1
            27   30  31 1
            28   31  32 2
            29   16  17 1
            30   32  33 1
            31   33  34 2
            32   17  18 1
            33   34  35 1
            34   35  36 2
            35   36  31 1
            36   18  19 1
            37   20  37 2
            38   11   9 1


entry: C11319
name: --- - 3,5-Dinitrosalicylic acid
formula: C7H4N2O7
kcf:
ATOM        16
            1   C8y C     5.1292  -11.4431
            2   C8y C     5.8357  -11.8794
            3   C8x C     4.3815  -11.8960
            4   C6a C     5.1292  -10.6445
            5   C8y C     5.8357  -12.7378
            6   O1a O     6.5922  -11.4431
            7   C8y C     4.3815  -12.7061
            8   O6a O     5.8225  -10.2074
            9   O6a O     4.4227  -10.2460
            10  C8x C     5.1010  -13.1275
            11  N2b N     6.5098  -13.1501 #+
            12  N2b N     3.6750  -13.0669 #+
            13  O3a O     7.1977  -12.7378
            14  O0  O     6.5098  -13.9919 #-
            15  O3a O     3.6689  -13.8751
            16  O0  O     2.9315  -12.6491 #-
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16    7  10 2


entry: C11320
name: --- - D-Ornithine hydrochloride
formula: C5H12N2O2. HCl
kcf:
ATOM        10
            1   C1c C     1.6499   -8.7411
            2   C6a C     0.9326   -8.3307
            3   C1b C     2.3671   -8.3307
            4   O6a O     0.2120   -8.7411
            5   O6a O     0.9326   -7.4997
            6   C1b C     3.0878   -8.7411
            7   C1b C     3.8051   -8.3307
            8   N1a N     4.5258   -8.7411
            9   N1a N     1.6499   -9.5661
            10  X   Cl    6.3084   -8.6750
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
            7     7   8 1
            8     1   9 1 #Up


entry: C11321
name: --- - 3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate - CHAPS
formula: C32H58N2O7S
kcf:
ATOM        42
            1   C1x C    -1.3958  -13.1083
            2   C1y C    -1.3958  -13.9208
            3   C1x C    -0.6963  -14.3209
            4   C1x C    -0.6963  -12.6959
            5   C1z C     0.0032  -13.1083
            6   C1y C    -0.0003  -13.9208
            7   C1x C     0.7002  -14.3258
            8   C1y C     1.4045  -13.9269
            9   C1y C     0.7072  -12.7008
            10  C1y C     1.4041  -13.1169
            11  C1y C     1.4210  -11.4957
            12  C1x C     0.7125  -11.8910
            13  C1z C     2.1179  -11.9077
            14  C1y C     2.1040  -12.7210
            15  C1x C     3.5130  -12.7451
            16  C1x C     3.5269  -11.9318
            17  C1y C     2.8271  -11.5105
            18  C1c C     2.8291  -10.7000
            19  C1b C     3.5333  -10.2917
            20  C1b C     4.2333  -10.6958
            21  C5a C     4.9333  -10.2875
            22  N1b N     5.6375  -10.6917
            23  C1b C     6.3375  -10.2834
            24  C1b C     7.0375  -10.6875
            25  C1b C     7.7416  -10.2792
            26  N1d N     8.4458  -10.6833 #+
            27  C1b C     9.1458  -10.2750
            28  C1b C     9.8458  -10.6792
            29  C1a C     2.1233  -10.2913
            30  C1a C     2.1125  -11.0959
            31  O1a O     1.4209  -10.6833
            32  C1a C    -0.0042  -12.3000
            33  O1a O     2.1051  -14.3334
            34  O1a O    -2.1014  -14.3261
            35  O5a O     4.9315   -9.4750
            36  C1a C     7.7666  -11.1875
            37  C1a C     9.0916  -11.1875
            38  C1b C    10.5500  -10.2709
            39  S4a S    11.2500  -10.6792
            40  O0  O    11.9542  -11.0750 #-
            41  O3c O    11.7916   -9.9834
            42  O3c O    10.6291  -11.3084
BOND        45
            1    21  22 1
            2     5   6 1
            3    22  23 1
            4    23  24 1
            5     9  12 1
            6    24  25 1
            7    10  14 1
            8    25  26 1
            9    13  11 1
            10   26  27 1
            11   11  12 1
            12   27  28 1
            13   13  14 1
            14   18  29 1 #Down
            15    1   2 1
            16    1   4 1
            17   13  30 1 #Up
            18    2   3 1
            19   11  31 1 #Down
            20    5   9 1
            21    6   7 1
            22    5  32 1 #Up
            23   15  16 1
            24   16  17 1
            25    8  33 1 #Down
            26   17  13 1
            27   14  15 1
            28    7   8 1
            29    2  34 1 #Down
            30   17  18 1
            31   21  35 2
            32    8  10 1
            33   26  36 1
            34   18  19 1
            35   26  37 1
            36    9  10 1
            37   28  38 1
            38   19  20 1
            39   38  39 1
            40    3   6 1
            41   39  40 1
            42   20  21 1
            43   39  41 2
            44    5   4 1
            45   39  42 2


entry: C11322
name: --- - 4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole
formula: C8HCl4F3N2
kcf:
ATOM        17
            1   C8y C     9.7125   -5.9958
            2   C8y C     9.7125   -6.8208
            3   C8y C    10.4287   -7.2333
            4   C8y C    10.4287   -5.5833
            5   C8y C    11.1407   -5.9958
            6   C8y C    11.1373   -6.8228
            7   N5x N    11.9228   -7.0817
            8   C8y C    12.4115   -6.4146
            9   N4x N    11.9283   -5.7435
            10  C1d C    13.2365   -6.4180
            11  X   F    14.0583   -6.4167
            12  X   F    13.2292   -5.5917
            13  X   F    13.2292   -7.2417
            14  X   Cl   10.4297   -4.7583
            15  X   Cl    8.9982   -5.5830
            16  X   Cl    8.9982   -7.2337
            17  X   Cl   10.4297   -8.0583
BOND        18
            1     7   8 2
            2     8   9 1
            3     9   5 1
            4     4   1 2
            5     8  10 1
            6    10  11 1
            7     1   2 1
            8    10  12 1
            9     2   3 2
            10   10  13 1
            11    3   6 1
            12    4  14 1
            13    5   4 1
            14    1  15 1
            15    5   6 2
            16    2  16 1
            17    6   7 1
            18    3  17 1


entry: C11323
name: --- - 4,5-Dihydroxynaphthalene-2,7-disulfonic acid - Chromotropic acid
formula: C10H8O8S2
kcf:
ATOM        20
            1   C8y C     2.5958   -6.5083
            2   C8x C     2.5958   -7.3333
            3   C8y C     3.3120   -7.7458
            4   C8x C     3.3120   -6.0958
            5   C8y C     4.0240   -6.5083
            6   C8y C     4.0205   -7.3333
            7   C8y C     4.7332   -7.7489
            8   C8x C     5.4494   -7.3394
            9   C8y C     5.4530   -6.5144
            10  C8x C     4.7403   -6.0989
            11  O1a O     3.3042   -8.5708
            12  O1a O     4.7250   -8.5708
            13  S4a S     6.1625   -6.0958
            14  S4a S     1.8792   -6.0958
            15  O3c O     5.7458   -5.3792
            16  O3c O     6.5708   -6.8083
            17  O1d O     6.8750   -5.6792
            18  O3c O     1.4625   -6.8083
            19  O3c O     2.2875   -5.3792
            20  O1d O     1.1625   -5.6833
BOND        21
            1     9  10 2
            2    10   5 1
            3     3  11 1
            4     1   2 2
            5     7  12 1
            6     2   3 1
            7     9  13 1
            8     3   6 2
            9     1  14 1
            10    5   4 2
            11   13  15 2
            12    4   1 1
            13   13  16 2
            14    5   6 1
            15   13  17 1
            16    6   7 1
            17   14  18 2
            18    7   8 2
            19   14  19 2
            20    8   9 1
            21   14  20 1


entry: C11324
name: --- - 6-(3,3-Dimethylallyl)chrysin - 6-(3,3-DMA)chrysin
formula: C20H18O4
kcf:
ATOM        24
            1   C8y C     8.5625   -5.1709
            2   C8y C     8.5625   -6.0000
            3   C8y C     9.2828   -6.4125
            4   C8x C     9.2828   -4.7542
            5   C8y C     9.9990   -5.1709
            6   C8y C     9.9955   -6.0000
            7   C8y C    10.7124   -6.4155
            8   C8x C    11.4286   -6.0061
            9   C8y C    11.4322   -5.1770
            10  O2x O    10.7195   -4.7572
            11  C8y C    12.1458   -4.7542
            12  C8x C    12.8673   -5.1636
            13  C8x C    13.5810   -4.7407
            14  C8x C    13.5733   -3.9128
            15  C8x C    12.8518   -3.5076
            16  C8x C    12.1381   -3.9262
            17  O5x O    10.7042   -7.2417
            18  O1a O     9.2750   -7.2417
            19  O1a O     7.8440   -4.7538
            20  C1b C     7.8440   -6.4129
            21  C2b C     7.1252   -6.0008
            22  C2c C     6.4068   -6.4137
            23  C1a C     5.6921   -6.0015
            24  C1a C     6.4072   -7.2428
BOND        26
            1     4   1 2
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14  15 1
            6    15  16 2
            7    16  11 1
            8     5   6 2
            9     7  17 2
            10    6   7 1
            11    3  18 1
            12    7   8 1
            13    8   9 2
            14    9  10 1
            15   10   5 1
            16    1  19 1
            17    9  11 1
            18    2  20 1
            19    1   2 1
            20   20  21 1
            21    2   3 2
            22   21  22 2
            23    3   6 1
            24   22  23 1
            25    5   4 1
            26   22  24 1


entry: C11325
name: --- - 8-(3,3-Dimethylallyl)chrysin - 8-(3,3-DMA)chrysin
formula: C20H18O4
kcf:
ATOM        24
            1   C8y C     7.4958   -9.9542
            2   C8x C     7.4958  -10.7834
            3   C8y C     8.2120  -11.2000
            4   C8y C     8.2120   -9.5417
            5   C8y C     8.9282   -9.9542
            6   C8y C     8.9247  -10.7834
            7   C8y C     9.6415  -11.2030
            8   C8x C    10.3619  -10.7895
            9   C8y C    10.3655   -9.9603
            10  O2x O     9.6486   -9.5447
            11  C8y C    11.0792   -9.5417
            12  C8x C    11.8006   -9.9469
            13  C8x C    12.5143   -9.5282
            14  C8x C    12.5066   -8.7003
            15  C8x C    11.7851   -8.2910
            16  C8x C    11.0715   -8.7137
            17  O5x O     9.6333  -12.0292
            18  O1a O     8.2042  -12.0292
            19  O1a O     6.7774   -9.5413
            20  C1b C     8.2131   -8.7125
            21  C2b C     8.9322   -8.2968
            22  C2c C     8.9333   -7.4676
            23  C1a C     9.6524   -7.0560
            24  C1a C     8.2152   -7.0542
BOND        26
            1     4   1 2
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14  15 1
            6    15  16 2
            7    16  11 1
            8     5   6 2
            9     7  17 2
            10    6   7 1
            11    3  18 1
            12    7   8 1
            13    8   9 2
            14    9  10 1
            15   10   5 1
            16    1  19 1
            17    9  11 1
            18    4  20 1
            19    1   2 1
            20   20  21 1
            21    2   3 2
            22   21  22 2
            23    3   6 1
            24   22  23 1
            25    5   4 1
            26   22  24 1


entry: C11326
name: --- - 8-Anilino-1-naphthalene sulfonic acid - 1-Anilino-8-naphthalenesulfonate - ANS
formula: C16H13NO3S
kcf:
ATOM        21
            1   C8x C    15.5416  -15.4124
            2   C8x C    15.5416  -16.2374
            3   C8x C    16.2578  -16.6499
            4   C8y C    16.2578  -14.9999
            5   C8y C    16.9698  -15.4124
            6   C8y C    16.9663  -16.2374
            7   C8x C    17.6790  -16.6530
            8   C8x C    18.3952  -16.2435
            9   C8x C    18.3988  -15.4185
            10  C8y C    17.6861  -15.0030
            11  N1b N    16.2500  -14.1749
            12  C8y C    15.5333  -13.7624
            13  C8x C    15.5322  -12.9355
            14  C8x C    14.8155  -12.5230
            15  C8x C    14.1000  -12.9374
            16  C8x C    14.1011  -13.7643
            17  C8x C    14.8177  -14.1768
            18  S4a S    17.6791  -14.1749
            19  O3c O    16.8500  -14.1458
            20  O3c O    18.5041  -14.1833
            21  O1d O    17.6750  -13.3499
BOND        23
            1     4  11 1
            2     1   2 2
            3    11  12 1
            4     2   3 1
            5     3   6 2
            6     5   4 2
            7     4   1 1
            8     5   6 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    6   7 1
            16   10  18 1
            17    7   8 2
            18   18  19 2
            19    8   9 1
            20   18  20 2
            21    9  10 2
            22   18  21 1
            23   10   5 1


entry: C11327
name: --- - 2-Pyridyl hydroxymethane sulfonic acid
formula: C6H7NO4S
kcf:
ATOM        12
            1   C8x C     3.5667  -12.5500
            2   C8x C     3.5667  -13.3791
            3   C8x C     4.2870  -13.7916
            4   C8x C     5.0032  -13.3791
            5   N5x N     5.0032  -12.5500
            6   C8y C     4.2870  -12.1333
            7   O2a O     4.2791  -11.3041
            8   C1b C     4.9958  -10.8875
            9   S4a S     5.7125  -11.3000
            10  O1d O     6.5416  -11.3000
            11  O3c O     5.7125  -10.4708
            12  O3c O     5.7125  -12.1292
BOND        12
            1     6   1 1
            2     6   7 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     8   9 1
            7     3   4 2
            8     9  10 1
            9     4   5 1
            10    9  11 2
            11    5   6 2
            12    9  12 2


entry: C11328
name: --- - Leucyl-leucyl-norleucine
formula: C18H35N3O4
kcf:
ATOM        25
            1   C6a C     9.1431   -4.3259
            2   C1c C     8.4306   -3.9134
            3   N1b N     7.7139   -4.3259
            4   C1b C     8.4306   -3.0842
            5   C1b C     9.1450   -2.6675
            6   C1b C     9.1450   -1.8384
            7   C1a C     9.8637   -1.4259
            8   O6a O     9.8579   -3.9140
            9   C5a C     6.9931   -3.9175
            10  O5a O     6.9890   -3.0884
            11  C1c C     6.2723   -4.3300
            12  N1b N     5.5542   -3.9166
            13  C1b C     6.2712   -5.1592
            14  C1c C     6.9893   -5.5768
            15  C1a C     6.9883   -6.4060
            16  C1a C     7.7085   -5.1610
            17  C5a C     4.8334   -4.3250
            18  O5a O     4.8293   -5.1541
            19  C1c C     4.1126   -3.9125
            20  N1a N     3.3945   -4.3259
            21  C1b C     4.1115   -3.0833
            22  C1c C     4.8296   -2.6657
            23  C1a C     4.8286   -1.8365
            24  C1a C     5.5488   -3.0815
            25  O6a O     9.1422   -5.1509
BOND        24
            1    11  13 1
            2    13  14 1
            3    14  15 1
            4    14  16 1
            5     9  10 2
            6     1   2 1
            7     2   3 1
            8     2   4 1
            9     4   5 1
            10    5   6 1
            11    6   7 1
            12    1   8 2
            13   19  20 1
            14   17  19 1
            15   12  17 1
            16   19  21 1 #Up
            17   21  22 1
            18   22  23 1
            19   22  24 1
            20   17  18 2
            21   11  12 1
            22    9  11 1
            23    3   9 1
            24    1  25 1


entry: C11329
name: --- - N-Acetyl-ala-ala-ala-methylester - NAc-AAA-ME
formula: C12H21N3O5
kcf:
ATOM        20
            1   O7a O    19.2647  -13.5075
            2   C7a C    18.5439  -13.9159
            3   O7a O    18.5398  -14.7450
            4   C1c C    17.8231  -13.5034
            5   C1a C    17.8220  -12.6742
            6   N1b N    17.1097  -13.9177
            7   C5a C    16.3889  -13.5093
            8   O5a O    16.3848  -12.6802
            9   C1c C    15.6681  -13.9218
            10  N1b N    14.9500  -13.5084
            11  C1a C    15.6670  -14.7510
            12  C5a C    14.2292  -13.9168
            13  O5a O    14.2251  -14.7459
            14  C1c C    13.5084  -13.5043
            15  N1b N    12.7903  -13.9177
            16  C1a C    13.5073  -12.6751
            17  C5a C    12.0763  -13.5043
            18  C1a C    11.3613  -13.9159
            19  O5a O    12.0773  -12.6793
            20  C1a C    19.9758  -13.9257
BOND        19
            1     9  11 1 #Down
            2     7   8 2
            3     4   6 1
            4     2   4 1
            5     1   2 1
            6     4   5 1 #Up
            7     2   3 2
            8    14  15 1
            9    12  14 1
            10   10  12 1
            11   14  16 1 #Up
            12   12  13 2
            13   15  17 1
            14    9  10 1
            15   17  18 1
            16    7   9 1
            17   17  19 2
            18    6   7 1
            19    1  20 1


entry: C11330
name: --- - N-Acetyl-leu-leu-tyr - NAc-LLY
formula: C23H35N3O6
kcf:
ATOM        32
            1   N1b N    10.8016   -8.0079
            2   C1c C    11.5159   -7.5950
            3   C6a C    12.2306   -8.0071
            4   O6a O    12.9448   -7.5942
            5   O6a O    12.2310   -8.8321
            6   C1b C    11.5154   -6.7700
            7   C8y C    12.2296   -6.3571
            8   C8x C    13.6555   -6.3551
            9   C8y C    13.6551   -5.5301
            10  C8x C    12.9404   -5.1180
            11  C8x C    12.2261   -5.5309
            12  O1a O    14.3693   -5.1172
            13  C5a C    10.0805   -7.6009
            14  O5a O    10.0764   -6.7718
            15  C1c C     9.3597   -8.0134
            16  N1b N     8.6416   -7.6000
            17  C1b C     9.3586   -8.8426
            18  C1c C    10.0767   -9.2602
            19  C1a C    10.0757  -10.0894
            20  C1a C    10.7959   -8.8444
            21  C5a C     7.9208   -8.0084
            22  O5a O     7.9167   -8.8375
            23  C1c C     7.2000   -7.5959
            24  N1b N     6.4819   -8.0093
            25  C1b C     7.1989   -6.7667
            26  C1c C     7.9170   -6.3491
            27  C1a C     7.9160   -5.5199
            28  C1a C     8.6362   -6.7649
            29  C5a C     5.7680   -7.5959
            30  C1a C     5.0530   -8.0075
            31  O5a O     5.7690   -6.7709
            32  C8x C    12.9443   -6.7692
BOND        32
            1     7  32 2
            2    32   8 1
            3    15  16 1
            4    13  15 1
            5     1  13 1
            6    15  17 1
            7    17  18 1
            8    18  19 1
            9    18  20 1
            10   13  14 2
            11    8   9 2
            12    9  10 1
            13   10  11 2
            14   11   7 1
            15    2   6 1
            16    9  12 1
            17    1   2 1
            18    6   7 1
            19   23  24 1
            20   21  23 1
            21   16  21 1
            22   23  25 1
            23   25  26 1
            24   26  27 1
            25   26  28 1
            26   21  22 2
            27    3   4 1
            28   24  29 1
            29   29  30 1
            30    3   5 2
            31   29  31 2
            32    2   3 1


entry: C11331
name: --- - Leu-leu-tyr - LLY
formula: C21H33N3O5
kcf:
ATOM        29
            1   N1b N    10.2974   -3.2996
            2   C1c C    11.0117   -2.8867
            3   C6a C    11.7264   -3.2988
            4   O6a O    12.4406   -2.8858
            5   O6a O    11.7269   -4.1237
            6   C1b C    11.0112   -2.0617
            7   C8y C    11.7255   -1.6488
            8   C8x C    13.1514   -1.6468
            9   C8y C    13.1509   -0.8218
            10  C8x C    12.4362   -0.4097
            11  C8x C    11.7220   -0.8226
            12  O1a O    13.8651   -0.4089
            13  C5a C     9.5764   -2.8926
            14  O5a O     9.5723   -2.0635
            15  C1c C     8.8556   -3.3051
            16  N1b N     8.1375   -2.8917
            17  C1b C     8.8545   -4.1343
            18  C1c C     9.5726   -4.5519
            19  C1a C     9.5716   -5.3811
            20  C1a C    10.2918   -4.1361
            21  C5a C     7.4167   -3.3001
            22  O5a O     7.4126   -4.1292
            23  C1c C     6.6959   -2.8876
            24  N1a N     5.9778   -3.3010
            25  C1b C     6.6948   -2.0584
            26  C1c C     7.4129   -1.6408
            27  C1a C     7.4119   -0.8116
            28  C1a C     8.1321   -2.0566
            29  C8x C    12.4402   -2.0608
BOND        29
            1     3   5 2
            2     2   3 1
            3     7  29 2
            4    29   8 1
            5    15  16 1
            6    13  15 1
            7     1  13 1
            8    15  17 1 #Down
            9    17  18 1
            10   18  19 1
            11   18  20 1
            12   13  14 2
            13    8   9 2
            14    9  10 1
            15   10  11 2
            16   11   7 1
            17    2   6 1 #Up
            18    9  12 1
            19    1   2 1
            20    6   7 1
            21   23  24 1
            22   21  23 1
            23   16  21 1
            24   23  25 1 #Up
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   21  22 2
            29    3   4 1


entry: C11332
name: --- - Leucyl-leucine
formula: C12H24N2O3
kcf:
ATOM        17
            1   O6a O    14.1933   -5.9537
            2   C6a C    13.4764   -5.5467
            3   O6a O    13.4723   -4.7218
            4   C1c C    12.7597   -5.9592
            5   N1b N    12.0458   -5.5458
            6   C1b C    12.7586   -6.7843
            7   C1c C    13.4726   -7.1977
            8   C1a C    13.4716   -8.0227
            9   C1a C    14.1876   -6.7861
            10  C5a C    11.3292   -5.9542
            11  O5a O    11.3251   -6.7792
            12  C1c C    10.6125   -5.5417
            13  N1a N     9.8986   -5.9551
            14  C1b C    10.6114   -4.7167
            15  C1c C    11.3254   -4.3033
            16  C1a C    11.3244   -3.4782
            17  C1a C    12.0404   -4.7149
BOND        16
            1     2   3 2
            2     4   5 1
            3     2   4 1
            4     1   2 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9    12  13 1
            10   10  12 1
            11    5  10 1
            12   12  14 1
            13   14  15 1
            14   15  16 1
            15   15  17 1
            16   10  11 2


entry: C11333
name: --- - N-Acetyl-leucyl-leucine
formula: C14H26N2O4
kcf:
ATOM        20
            1   O6a O    11.3766   -5.7871
            2   C6a C    10.6555   -5.3801
            3   O6a O    10.6514   -4.5510
            4   C1c C     9.9347   -5.7926
            5   N1b N     9.2166   -5.3792
            6   C1b C     9.9336   -6.6218
            7   C1c C    10.6517   -7.0394
            8   C1a C    10.6507   -7.8686
            9   C1a C    11.3709   -6.6236
            10  C5a C     8.4958   -5.7876
            11  O5a O     8.4917   -6.6167
            12  C1c C     7.7750   -5.3751
            13  N1b N     7.0569   -5.7885
            14  C1b C     7.7739   -4.5459
            15  C1c C     8.4920   -4.1283
            16  C1a C     8.4910   -3.2991
            17  C1a C     9.2112   -4.5441
            18  C5a C     6.3430   -5.3751
            19  C1a C     5.6280   -5.7867
            20  O5a O     6.3440   -4.5501
BOND        19
            1     2   4 1
            2     1   2 1
            3     4   6 1
            4     6   7 1
            5     7   8 1
            6     7   9 1
            7    12  13 1
            8    10  12 1
            9     5  10 1
            10   12  14 1
            11   14  15 1
            12   15  16 1
            13   15  17 1
            14   10  11 2
            15    2   3 2
            16   13  18 1
            17   18  19 1
            18    4   5 1
            19   18  20 2


entry: C11334
name: --- - Gentamicin sulfate - Gentamycin sulfate - Gentamicin C complex sulfate
formula: C19H37N5O7(R1)(R2). H2SO4
comment:
Component of Rinderon-VG (TN) Mixture of sulfates salt of Gentamicin C [CPD: C01918] Gentamicin C1A (R1 = -H, R2 = -H) [CPD:C00908] Gentamicin C1 (R1 = -CH3, R2 = -CH3) [CPD:C07656] Gentamicin C2 (R1 = -CH3, R2 = -H) [CPD:C02033]

kcf:
ATOM        38
            1   S4a S    38.0173  -18.5546
            2   O3c O    38.0173  -17.1541
            3   O3c O    38.0173  -19.8852
            4   O1d O    39.4178  -18.5546
            5   O1d O    36.6867  -18.5546
            6   C1y C    25.6222  -17.7143
            7   C1z C    25.6222  -16.3137
            8   C1x C    26.8127  -15.6135
            9   O2x O    28.0732  -16.3137
            10  C1y C    28.0732  -17.7143
            11  C1y C    26.8127  -18.4146
            12  O2a O    29.2637  -18.4146
            13  C1y C    30.4542  -17.7143
            14  C1y C    30.4542  -16.3137
            15  C1y C    31.7147  -15.6135
            16  C1y C    32.9052  -16.3137
            17  C1x C    32.9052  -17.7143
            18  C1y C    31.7147  -18.4146
            19  O2a O    31.7319  -14.2130
            20  O1a O    26.7955  -19.8151
            21  C1a C    24.4064  -15.6184
            22  O1a O    25.6222  -14.9132
            23  N1b N    24.4064  -18.4097
            24  C1a C    23.2176  -17.7166
            25  O1a O    29.2471  -15.6035
            26  N1a N    34.1210  -15.6184
            27  N1a N    31.7319  -19.8151
            28  C1y C    32.9403  -13.5350
            29  O2x O    34.1599  -14.2597
            30  C1y C    35.4515  -13.5747
            31  C1x C    35.3992  -12.1743
            32  C1x C    34.1795  -11.4496
            33  C1y C    32.9579  -12.1346
            34  N1a N    31.7571  -11.4209
            35  C1c C    36.6491  -14.2654
            36  N1b N    37.8298  -13.5828
            37  Z   R#   36.6502  -15.7531
            38  Z   R#   39.0259  -14.2728
BOND        39
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11   10  12 1 #Down
            12   13  12 1 #Down
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   15  19 1 #Down
            20   11  20 1 #Down
            21    7  21 1 #Down
            22    7  22 1 #Up
            23    6  23 1 #Up
            24   23  24 1
            25   14  25 1 #Up
            26   16  26 1 #Up
            27   18  27 1 #Up
            28   28  19 1 #Down
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   28  33 1
            35   33  34 1 #Down
            36   30  35 1 #Up
            37   35  36 1
            38   35  37 1
            39   36  38 1


entry: C11335
name: --- - N,N,N-Trimethylmethanaminium chloride - Tetramethylammonium chloride
formula: C4H12N. Cl
kcf:
ATOM        6
            1   N1d N     3.8125  -12.0333 #+
            2   C1a C     3.8083  -11.2083
            3   C1a C     2.9875  -12.0292
            4   C1a C     3.8083  -12.8583
            5   C1a C     4.6375  -12.0333
            6   X   Cl    5.7684  -12.0987 #-
BOND        4
            1     1   3 1
            2     1   2 1
            3     1   4 1
            4     1   5 1


entry: C11336
name: --- - Mersalyl acid
formula: C13H17HgNO6
kcf:
ATOM        21
            1   C8y C     8.2043   -7.4570
            2   C5a C     8.2112   -6.6329
            3   C8y C     8.9216   -7.8674
            4   C8x C     7.4905   -7.8777
            5   N1b N     8.9284   -6.2260
            6   O5a O     7.4974   -6.2122
            7   C8x C     8.9319   -8.6984
            8   O2a O     9.6353   -7.4501
            9   C8x C     7.4905   -8.7087
            10  C1b C     8.9353   -5.3984
            11  C8x C     8.2147   -9.1191
            12  C1c C     9.6560   -4.9846
            13  O2a O    10.3698   -5.4053
            14  C1b C     9.6629   -4.1570
            15  C1b C    10.3520   -7.8587
            16  C6a C    11.0642   -7.4423
            17  O6a O    11.7809   -7.8509
            18  O6a O    11.0597   -6.6173
            19  C1a C    11.0879   -4.9993
            20  Z   Hg   10.3808   -3.7505
            21  O1a O    10.3877   -2.9255
BOND        21
            1     3   8 1
            2     4   9 1
            3     5  10 1
            4     7  11 1
            5    10  12 1
            6    12  13 1
            7    12  14 1
            8     9  11 2
            9     8  15 1
            10    1   2 1
            11   15  16 1
            12    1   3 1
            13   16  17 1
            14    1   4 2
            15   16  18 2
            16    2   5 1
            17   13  19 1
            18    2   6 2
            19   14  20 1
            20    3   7 2
            21   20  21 1


entry: C11337
name: --- - Tetramisole hydrochloride
formula: C11H12N2S. HCl
comment: (+-)-form
kcf:
ATOM        15
            1   C2y C    21.5788  -18.6364
            2   N1y N    21.5788  -17.2351
            3   C1x C    22.9101  -16.8147
            4   C1y C    23.7509  -17.9358
            5   N2x N    22.9101  -19.0568
            6   S2x S    20.2475  -19.0568
            7   C1x C    19.4067  -17.9358
            8   C1x C    20.2475  -16.8147
            9   C8y C    25.1522  -17.9358
            10  C8x C    25.8528  -19.1493
            11  C8x C    27.2542  -19.1493
            12  C8x C    27.9548  -17.9358
            13  C8x C    27.2542  -16.7222
            14  C8x C    25.8528  -16.7222
            15  X   Cl   30.5473  -18.0759
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    4   9 1
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1


entry: C11338
name: --- - Bornyl acetate - (1R,2S,4R)-(+)-Bornyl acetate
formula: C12H20O2
kcf:
ATOM        14
            1   C1z C    16.8421  -14.8022
            2   C1z C    17.2672  -14.1648
            3   C1y C    16.0462  -15.2273
            4   C1x C    17.7695  -14.9607
            5   C1a C    16.6030  -14.2151
            6   C1y C    17.2672  -15.5133
            7   C1a C    17.0005  -13.6046
            8   C1a C    17.7193  -13.8712
            9   C1x C    16.4714  -16.0969
            10  O7a O    15.5493  -15.7569
            11  C1x C    18.2216  -15.7799
            12  C7a C    14.8202  -15.7473
            13  C1a C    14.4494  -16.3737
            14  O7a O    14.4618  -15.1115
BOND        15
            1     1   4 1
            2     1   5 1
            3     2   6 1
            4     2   7 1
            5     2   8 1
            6     3   9 1
            7     3  10 1 #Down
            8     4  11 1
            9     6   9 1
            10    6  11 1
            11   10  12 1
            12    1   2 1
            13   12  13 1
            14    1   3 1
            15   12  14 2


entry: C11339
name: --- - Antimycin A1
formula: C28H40N2O9
kcf:
ATOM        39
            1   C8x C     1.2083  -10.5042
            2   C8y C     1.2083  -11.3042
            3   C8y C     1.9037  -11.7042
            4   C8y C     2.5949  -11.3042
            5   C8x C     2.5949  -10.5042
            6   C8x C     1.9037  -10.1042
            7   N1b N     0.4797  -11.6827
            8   O1a O     1.8959  -12.5500
            9   C1y C     7.1567  -12.2316
            10  C1y C     6.8228  -13.0010
            11  C7x C     6.9037  -11.4170
            12  C1b C     7.9911  -12.2527
            13  C1y C     6.1036  -13.3735
            14  O7a O     7.4312  -13.5772
            15  O7x O     6.1923  -10.9970
            16  O7x O     7.5573  -10.9063
            17  C1b C     8.4501  -11.5385
            18  O7x O     5.2862  -13.2134
            19  C1a C     6.2363  -14.2210
            20  C7a C     8.2217  -13.3343
            21  C1y C     5.3627  -11.1013
            22  C1b C     9.2968  -11.5313
            23  C7x C     4.7799  -12.5458
            24  C1b C     8.8284  -13.8919
            25  O7a O     8.3990  -12.5316
            26  C1y C     4.8114  -11.7237
            27  C1a C     4.9839  -10.3656
            28  C1b C     9.7544  -10.8844
            29  O7x O     4.0003  -12.7984
            30  C1c C     9.6046  -13.6255
            31  N1b N     4.0363  -11.2870
            32  C1b C    10.6133  -10.8970
            33  C1a C     9.7878  -12.8121
            34  C1a C    10.2269  -14.1692
            35  C5a C     3.3101  -11.8174
            36  C1a C    11.0542  -10.2113
            37  O5a O     3.3024  -12.5838
            38  C4a C    -0.1937  -11.2495
            39  O4a O    -0.9060  -11.6154
BOND        40
            1     6   1 1
            2     2   7 1
            3     1   2 2
            4     3   8 1
            5     2   3 1
            6     3   4 2
            7     9  10 1
            8     9  11 1
            9     9  12 1
            10   10  13 1
            11   10  14 1
            12   11  15 1
            13   11  16 2
            14   12  17 1
            15   13  18 1
            16   13  19 1
            17   14  20 1
            18   15  21 1
            19   17  22 1
            20   18  23 1
            21   20  24 1
            22   20  25 2
            23   21  26 1
            24   21  27 1
            25   22  28 1
            26   23  29 2
            27   24  30 1
            28   26  31 1
            29   28  32 1
            30   30  33 1
            31   30  34 1
            32   31  35 1
            33   32  36 1
            34   35   4 1
            35   35  37 2
            36   23  26 1
            37    4   5 1
            38    7  38 1
            39    5   6 2
            40   38  39 2


entry: C11340
name: --- - Antimony potassium tartrate
formula: C8H4O12Sb2. 3H2O. 2K
kcf:
ATOM        27
            1   O0  O     3.9418   -6.3736
            2   O0  O     6.1901   -6.3736
            3   O0  O     8.2177   -6.3736
            4   Z   K     2.6275   -2.9558 #+
            5   Z   K     9.3068   -2.9575 #+
            6   Z   Sb    5.1625   -2.8917
            7   O2x O     5.7926   -2.2726
            8   C7x C     4.8383   -1.5403
            9   O7x O     4.5358   -2.2550
            10  Z   Sb    7.0716   -2.8847
            11  O0  O     7.7059   -2.2656 #-
            12  C6a C     7.4791   -1.5246
            13  C1y C     6.7017   -1.5125
            14  O2x O     6.4491   -2.2480
            15  C7x C     7.4966   -4.1639
            16  O7x O     7.7367   -3.4297
            17  O2x O     6.4774   -3.4297
            18  C1y C     6.7216   -4.1639
            19  C1y C     5.5833   -4.1709
            20  O2x O     5.8276   -3.4367
            21  O0  O     4.5682   -3.4367 #-
            22  C6a C     4.8083   -4.1709
            23  C1y C     5.5594   -1.5301
            24  O6a O     7.9407   -0.9062
            25  O7x O     4.3746   -0.8333
            26  O6a O     4.3532   -4.7972
            27  O7x O     7.9516   -4.7902
BOND        24
            1    12  13 1
            2    13  14 1
            3    14  10 1
            4     6   7 1
            5     7  23 1
            6    23   8 1
            7    15  16 1
            8    16  10 1
            9    10  17 1
            10   17  18 1
            11   18  15 1
            12    8   9 1
            13    9   6 1
            14   19  20 1
            15   20   6 1
            16   21  22 1
            17   22  19 1
            18   19  18 1
            19   13  23 1
            20   12  24 2
            21    8  25 2
            22   22  26 2
            23   11  12 1
            24   15  27 2


entry: C11341
name: --- - N-Acetylphenylalanine beta-naphthyl ester - N-Acetyl-DL-phenylalanine beta-naphthyl ester
formula: C21H19NO3
kcf:
ATOM        25
            1   C7a C     2.6878  -11.7093
            2   C1c C     1.8485  -11.2213
            3   N1b N     1.8479  -10.4017
            4   O7a O     3.3968  -11.3022
            5   C5a C     1.1491   -9.9954
            6   C8y C     4.0992  -11.7106
            7   O7a O     2.6869  -12.5233
            8   C8y C     5.5122  -11.7175
            9   C1b C     0.9998  -11.7111
            10  C8x C     4.8062  -11.3070
            11  O5a O     1.1500   -9.1814
            12  C8y C     5.5077  -12.5294
            13  C8x C     4.8007  -12.9330
            14  C8x C     4.0999  -12.5302
            15  C8y C     0.9974  -12.5194
            16  C1a C     0.4509  -10.4087
            17  C8x C     6.2227  -11.3161
            18  C8x C     6.2116  -12.9435
            19  C8x C     0.2899  -12.9322
            20  C8x C     1.7034  -12.9299
            21  C8x C     6.9266  -11.7302
            22  C8x C     6.9164  -12.5436
            23  C8x C     1.6983  -13.7511
            24  C8x C     0.2874  -13.7405
            25  C8x C     0.9934  -14.1510
BOND        27
            1     2   1 1
            2     3   2 1
            3     4   1 1
            4     5   3 1
            5     6   4 1
            6     7   1 2
            7     8  10 2
            8     9   2 1
            9    10   6 1
            10   11   5 2
            11   12  13 2
            12   13  14 1
            13   14   6 2
            14   15   9 1
            15   16   5 1
            16   17   8 1
            17   18  12 1
            18   19  15 2
            19   20  15 1
            20   21  17 2
            21   22  18 2
            22   23  20 2
            23   24  19 1
            24   25  23 1
            25   12   8 1
            26   24  25 2
            27   22  21 1


entry: C11342
name: --- - Oxolinic acid
formula: C13H11NO5
kcf:
ATOM        19
            1   C8y C    24.9343  -17.3730
            2   C8y C    24.9343  -15.9866
            3   N4y N    26.1316  -18.0803
            4   C8x C    23.7128  -18.0803
            5   C8x C    23.7128  -15.2793
            6   C8y C    26.1316  -15.2793
            7   C8x C    27.3592  -17.3730
            8   C1b C    26.1316  -19.4854
            9   C8y C    22.5017  -17.3730
            10  C8y C    22.5017  -15.9866
            11  C8y C    27.3592  -15.9866
            12  O5x O    26.1316  -13.8906
            13  O2x O    21.1686  -17.8051
            14  O2x O    21.1686  -15.5545
            15  C6a C    28.5644  -15.2793
            16  C1x C    20.3429  -16.6845
            17  O6a O    28.5539  -13.9301
            18  O6a O    29.8487  -15.9866
            19  C1a C    24.9214  -20.1840
BOND        21
            1     1   2 2
            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     4   9 2
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   15  17 2
            17   15  18 1
            18    7  11 2
            19    9  10 1
            20   14  16 1
            21    8  19 1


entry: C11343
name: --- - Salicylhydroxamic acid
formula: C7H7NO3
kcf:
ATOM        11
            1   C8y C     4.1406   -8.4011
            2   C5a C     4.1595   -7.5754
            3   C8y C     4.8495   -8.8168
            4   O1a O     5.5815   -8.4109
            5   C8x C     3.4086   -8.8070
            6   C8x C     4.8286   -9.6389
            7   C8x C     3.4007   -9.6267
            8   C8x C     4.1008  -10.0489
            9   N1b N     4.8833   -7.1752
            10  O5a O     3.4506   -7.1424
            11  O1b O     5.5922   -7.6082
BOND        11
            1     4   3 1
            2     5   1 1
            3     6   3 1
            4     7   5 2
            5     8   7 1
            6     6   8 2
            7     2   9 1
            8     2   1 1
            9     2  10 2
            10    3   1 2
            11    9  11 1


entry: C11344
name: --- - Methyl tert-butyl ether - tert-Butyl methyl ether
formula: C5H12O
kcf:
ATOM        6
            1   O2a O     4.0978   -3.3042
            2   C1a C     4.8039   -3.7125
            3   C1d C     3.3917   -3.7125
            4   C1a C     2.6855   -3.3042
            5   C1a C     3.3917   -4.5292
            6   C1a C     3.3948   -2.8489
BOND        5
            1     1   2 1
            2     3   4 1
            3     3   5 1
            4     3   1 1
            5     3   6 1


entry: C11345
name: --- - Triazolealanine
formula: C5H8N4O2
kcf:
ATOM        11
            1   C8y C    10.8315   -5.3301
            2   C1b C    10.1280   -4.9266
            3   N5x N    10.8315   -6.0680
            4   N5x N    12.1142   -5.3301
            5   C1c C     9.4211   -5.3301
            6   N4x N    11.4694   -6.4370
            7   C8x C    12.1142   -6.0680
            8   C6a C     8.7211   -4.9266
            9   N1a N     9.4211   -6.1439
            10  O6a O     8.0142   -5.3301
            11  O6a O     8.7211   -4.1094
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 2
            11    6   7 1


entry: C11346
name: --- - 16alpha,17beta-Estriol 17-(beta-D-glucuronide)
formula: C24H31O9
kcf:
ATOM        33
            1   C1y C    16.9934  -13.4538
            2   C1y C    16.9934  -14.2580
            3   O2x O    17.6971  -14.6579
            4   C1y C    18.3883  -14.2580
            5   C1y C    18.3883  -13.4538
            6   C1y C    17.6971  -13.0496
            7   O1a O    17.6981  -12.2412
            8   C6a C    19.0864  -14.6574
            9   O1a O    19.0864  -13.0502
            10  O1a O    16.2999  -13.0493
            11  O2a O    16.2541  -14.6458
            12  O0  O    19.7839  -14.2569 #-
            13  O6a O    19.0870  -15.4616
            14  C1z C    15.5514  -15.8711
            15  C1y C    15.5514  -16.6878
            16  C1x C    16.9629  -16.6878
            17  C1y C    16.9629  -15.8711
            18  C1y C    16.2591  -15.4628
            19  C8x C    12.0083  -17.0792
            20  C8y C    12.0083  -17.8959
            21  C8x C    12.7203  -18.3042
            22  C8x C    12.7203  -16.6709
            23  C8y C    13.4240  -17.0792
            24  C8y C    13.4205  -17.8959
            25  C1x C    14.1249  -18.3072
            26  C1x C    14.8369  -17.9020
            27  C1y C    14.1319  -16.6739
            28  C1y C    14.8369  -17.0870
            29  C1x C    14.8504  -15.4580
            30  C1x C    14.1387  -15.8594
            31  O1a O    11.2999  -18.3000
            32  C1a C    15.5459  -15.0541
            33  O1a O    17.6708  -15.4584
BOND        37
            1     8  13 2
            2     1   2 1
            3     4   8 1 #Up
            4     2   3 1
            5     5   9 1 #Down
            6     3   4 1
            7     1  10 1 #Down
            8     4   5 1
            9     2  11 1 #Up
            10    5   6 1
            11    6   1 1
            12    6   7 1 #Up
            13   17  18 1
            14   18  14 1
            15   15  16 1
            16   19  20 2
            17   20  21 1
            18   21  24 2
            19   23  22 2
            20   22  19 1
            21   23  24 1
            22   24  25 1
            23   25  26 1
            24   26  28 1
            25   27  23 1
            26   27  28 1
            27   28  15 1
            28   14  29 1
            29   29  30 1
            30   30  27 1
            31   14  15 1
            32   16  17 1
            33   20  31 1
            34   14  32 1 #Up
            35   18  11 1 #Up
            36    8  12 1
            37   17  33 1 #Down


entry: C11347
name: --- - S-Methyl GSH - S-Methylglutathione
formula: C11H19N3O6S
kcf:
ATOM        21
            1   C1c C    11.6434   -6.2777
            2   C5a C    12.3535   -5.8685
            3   N1b N    10.9367   -5.8685
            4   C1b C    11.6572   -7.2389
            5   O5a O    12.3535   -5.0536
            6   C5a C    10.2267   -6.2777
            7   S2a S    10.8740   -7.6936
            8   C1b C     9.5242   -5.8685
            9   O5a O    10.2267   -7.0961
            10  C1a C    10.8740   -8.5121
            11  C1b C     8.8177   -6.2777
            12  C1c C     8.1076   -5.8685
            13  C6a C     7.4052   -6.2777
            14  N1a N     8.1076   -5.0536
            15  O6a O     6.6986   -5.8685
            16  O6a O     7.4086   -7.0961
            17  N1b N    13.0592   -6.2782
            18  C1b C    13.7692   -5.8688
            19  C6a C    14.4791   -6.2785
            20  O6a O    15.1891   -5.8691
            21  O6a O    14.4789   -7.0976
BOND        20
            1     3   6 1
            2     4   7 1
            3     6   8 1
            4     6   9 2
            5     7  10 1
            6     8  11 1
            7    11  12 1
            8    12  13 1 #Up
            9    12  14 1
            10   13  15 1
            11   13  16 2
            12    2  17 1
            13    1   2 1
            14   17  18 1
            15    1   3 1
            16   18  19 1
            17    1   4 1 #Down
            18   19  20 2
            19    2   5 2
            20   19  21 1


entry: C11348
name: --- - (S)-1-Phenylethanol - (S)-1-Phenethyl alcohol
formula: C8H10O
kcf:
ATOM        9
            1   C8y C     2.7750  -11.0130
            2   C8x C     2.0585  -11.4268
            3   C8x C     3.4880  -11.4268
            4   C1c C     2.7750  -10.1862
            5   C8x C     2.0585  -12.2503
            6   C8x C     3.4880  -12.2503
            7   C1a C     3.4915   -9.7766
            8   O1a O     2.0620   -9.7732
            9   C8x C     2.7750  -12.6634
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     6   9 2


entry: C11350
name: --- - (+)-trans-alpha-Irone
formula: C14H22O
kcf:
ATOM        15
            1   C1y C    15.9621  -13.7599
            2   C1z C    15.2448  -13.3427
            3   C2y C    15.9621  -14.5875
            4   C1y C    14.5241  -13.7599
            5   C1a C    15.6483  -12.6220
            6   C1a C    14.8207  -12.6220
            7   C2x C    15.2448  -15.0013
            8   C1a C    16.6793  -15.0013
            9   C1x C    14.5241  -14.5875
            10  C1a C    13.8094  -13.3478
            11  C2b C    16.6724  -13.3427
            12  C2b C    17.3897  -13.7530
            13  C5a C    18.1035  -13.3392
            14  C1a C    18.1000  -12.5082
            15  O5a O    18.8207  -13.7496
BOND        15
            1    13  14 1
            2    13  15 2
            3     2   6 1
            4     3   7 2
            5     3   8 1
            6     4   9 1
            7     7   9 1
            8     4  10 1 #Down
            9     1  11 1 #Up
            10    1   2 1
            11    1   3 1
            12    2   4 1
            13    2   5 1
            14   11  12 2
            15   12  13 1


entry: C11351
name: --- - N1-Amidinostreptamine 6-phosphate
formula: C7H18N4O7P
kcf:
ATOM        19
            1   C1y C     3.1250   -2.3708
            2   C1y C     3.1250   -3.2000
            3   C1y C     3.8454   -3.6167
            4   C1y C     4.5615   -3.2000
            5   C1y C     4.5615   -2.3708
            6   C1y C     3.8454   -1.9583
            7   O2b O     5.2805   -1.9589
            8   O1a O     3.8464   -4.4458
            9   O1a O     2.4066   -1.9580
            10  N1b N     3.8464   -1.1292
            11  O1a O     5.2805   -3.6161
            12  N1a N     2.4066   -3.6170
            13  P1b P     6.1083   -1.9583
            14  O3b O     6.1042   -1.1292
            15  O1c O     6.9375   -1.9583
            16  O1c O     6.1112   -2.7875
            17  C2c C     3.1292   -0.7167
            18  N1a N     2.4154   -1.1304
            19  N2a N     3.1278    0.1083 #+
BOND        19
            1     3   4 1
            2     6  10 1 #Up
            3     4   5 1
            4     4  11 1 #Up
            5     5   6 1
            6     2  12 1 #Up
            7     6   1 1
            8     7  13 1
            9    13  14 2
            10    5   7 1 #Down
            11   13  15 1
            12    1   2 1
            13   13  16 1
            14    3   8 1 #Down
            15   10  17 1
            16    2   3 1
            17   17  18 1
            18    1   9 1 #Down
            19   17  19 2


entry: C11352
name: --- - 5,6-Dichloro-1,3-cyclohexadiene
formula: C6H6Cl2
kcf:
ATOM        8
            1   C2x C     1.8000   -2.5000
            2   C2x C     1.8000   -3.3292
            3   C2x C     2.5162   -3.7458
            4   C1y C     3.2324   -3.3292
            5   C1y C     3.2324   -2.5000
            6   C2x C     2.5162   -2.0875
            7   X   Cl    3.9513   -2.0880
            8   X   Cl    3.9513   -3.7453
BOND        8
            1     2   3 2
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   1 2
            6     5   7 1
            7     1   2 1
            8     4   8 1


entry: C11353
name: --- - 2-Hydroxy-3-chloropenta-2,4-dienoate
formula: C5H5ClO3
kcf:
ATOM        9
            1   C2b C     5.9583   -6.4667
            2   C2a C     5.9583   -7.2958
            3   C6a C     7.3907   -7.2958
            4   C2c C     7.3907   -6.4667
            5   C2c C     6.6787   -6.0500
            6   O6a O     6.6762   -7.7083
            7   O6a O     8.1093   -7.7083
            8   O1a O     8.1096   -6.0505
            9   X   Cl    6.6797   -5.2208
BOND        8
            1     5   1 1
            2     3   6 1
            3     1   2 2
            4     3   7 2
            5     3   4 1
            6     4   8 1
            7     4   5 2
            8     5   9 1


entry: C11354
name: --- - 2-Hydroxy-cis-hex-2,4-dienoate
formula: C6H8O3
kcf:
ATOM        9
            1   C2b C     4.3301  -11.2578
            2   C2b C     5.0508  -11.6612
            3   C2b C     5.0611  -12.4888
            4   C2c C     5.7818  -12.8957
            5   C6a C     6.4921  -12.4750
            6   O1a O     5.7887  -13.7267
            7   O6a O     7.2128  -12.8819
            8   O6a O     6.4852  -11.6474
            9   C1a C     3.6201  -11.6780
BOND        8
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     1   9 1


entry: C11355
name: --- - 4-Amino-4-deoxychorismate - ADC
formula: C10H11NO5
kcf:
ATOM        16
            1   C1y C     3.7951  -10.2667
            2   C2x C     3.7951   -9.4365
            3   C1y C     3.0698  -10.6904
            4   O2a O     4.5100  -10.6801
            5   C2y C     3.0698   -9.0232
            6   C2x C     2.3556  -10.2667
            7   N1a N     3.0664  -11.5137
            8   C2c C     5.2208  -10.2667
            9   C2x C     2.3556   -9.4365
            10  C6a C     3.0664   -8.1964
            11  C6a C     5.9392  -10.6766
            12  C2a C     5.2208   -9.4400
            13  O6a O     3.7848   -7.7865
            14  O6a O     2.3480   -7.7900
            15  O6a O     5.9392  -11.5033
            16  O6a O     6.6500  -10.2598
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   11  16 2
            16    6   9 2


entry: C11356
name: --- - trans,trans,cis-Geranylgeranyl diphosphate - trans,trans,cis-Geranylgeranyl pyrophosphate
formula: C20H36O7P2
kcf:
ATOM        29
            1   O2b O     8.6542  -13.5916
            2   P1b P     9.4233  -13.5882
            3   O2c O    10.2000  -13.5882
            4   O1c O     9.4233  -12.8114
            5   O3b O     9.4268  -14.3573
            6   P1b P    10.9733  -13.5882
            7   O1c O    11.7458  -13.5882
            8   O1c O    10.9733  -12.8114
            9   O3b O    10.9733  -14.3573
            10  C1b C     7.9167  -13.1708
            11  C2b C     7.9250  -12.3167
            12  C1a C    -2.3625  -12.3459
            13  C2c C    -1.6292  -11.9209
            14  C2b C    -0.8958  -12.3417
            15  C1b C    -0.1583  -11.9125
            16  C1b C     0.5750  -12.3375
            17  C2c C     1.3083  -11.9083
            18  C2b C     2.0458  -12.3334
            19  C1b C     2.7792  -11.9042
            20  C1b C     3.5125  -12.3292
            21  C2c C     4.2500  -11.9000
            22  C2b C     4.9833  -12.3208
            23  C1b C     5.7167  -11.8958
            24  C1b C     6.4542  -12.3167
            25  C2c C     7.1875  -11.8917
            26  C1a C    -1.6334  -11.0667
            27  C1a C     1.3041  -11.0583
            28  C1a C     4.2458  -11.0500
            29  C1a C     7.1833  -11.0417
BOND        28
            1     2   5 2
            2     3   6 1
            3    11  10 1
            4     6   7 1
            5     6   8 1
            6     6   9 2
            7     1   2 1
            8     2   3 1
            9     2   4 1
            10   10   1 1
            11   17  18 2
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  22 2
            16   12  13 1
            17   22  23 1
            18   23  24 1
            19   13  14 2
            20   24  25 1
            21   14  15 1
            22   13  26 1
            23   15  16 1
            24   17  27 1
            25   21  28 1
            26   16  17 1
            27   25  29 1
            28   25  11 2


entry: C11357
name: --- - (-)-Anabasine
formula: C10H14N2
kcf:
ATOM        12
            1   C8x C     0.4750   -4.8833
            2   C8x C     0.4750   -5.7042
            3   N5x N     1.1870   -6.1125
            4   C8x C     1.8949   -5.7042
            5   C8y C     1.8949   -4.8833
            6   C8x C     1.1870   -4.4708
            7   C1y C     2.6096   -4.4714
            8   N1x N     3.3184   -4.8854
            9   C1x C     4.0290   -4.4734
            10  C1x C     4.0296   -3.6526
            11  C1x C     3.3196   -3.2437
            12  C1x C     2.6090   -3.6515
BOND        13
            1     5   7 1
            2     1   2 1
            3     2   3 2
            4     3   4 1
            5     4   5 2
            6     5   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12   7 1
            13    6   1 2


entry: C11358
name: --- - (-)-Anaferine
formula: C13H24N2O
kcf:
ATOM        16
            1   C1x C    -1.6583   -5.5500
            2   C1x C    -1.6583   -6.3750
            3   N1x N    -0.9421   -6.7875
            4   C1y C    -0.2301   -6.3750
            5   C1x C    -0.2301   -5.5500
            6   C1x C    -0.9421   -5.1375
            7   C1b C     0.4846   -6.7870
            8   C5a C     1.1988   -6.3739
            9   C1b C     1.9136   -6.7859
            10  C1y C     2.6278   -6.3729
            11  N1x N     3.3391   -6.7863
            12  C1x C     4.0532   -6.3733
            13  C1x C     4.0526   -5.5483
            14  C1x C     3.3378   -5.1363
            15  C1x C     2.6237   -5.5494
            16  O5a O     1.1982   -5.5489
BOND        17
            1     8   9 1
            2     3   4 1
            3     9  10 1
            4     4   5 1
            5     5   6 1
            6     6   1 1
            7     4   7 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  10 1
            14    1   2 1
            15    7   8 1
            16    8  16 2
            17    2   3 1


entry: C11359
name: --- - (-)-Hygrine
formula: C8H15NO
kcf:
ATOM        10
            1   C5a C     2.2312   -2.5454
            2   C1a C     2.9499   -2.1329
            3   C1b C     1.5542   -2.0912
            4   O5a O     2.2312   -3.3746
            5   C1x C     0.5916   -3.3000
            6   C1y C     0.8526   -2.5117
            7   N1y N     0.1791   -2.0250
            8   C1x C    -0.4942   -2.5117
            9   C1x C    -0.2375   -3.3000
            10  C1a C     0.1791   -1.1958
BOND        10
            1     1   2 1
            2     1   4 2
            3     5   6 1
            4     6   7 1
            5     7   8 1
            6     8   9 1
            7     9   5 1
            8     6   3 1 #Down
            9     1   3 1
            10    7  10 1


entry: C11360
name: --- - (+)-Nornicotine
formula: C9H12N2
kcf:
ATOM        11
            1   N1x N     2.0148   -5.8813
            2   C1x C     2.6743   -5.3758
            3   C1x C     2.3977   -4.5916
            4   C1x C     1.5663   -4.6145
            5   C1y C     1.3303   -5.4105
            6   C8y C     0.6449   -5.8458
            7   C8x C    -0.7917   -5.8458
            8   C8x C    -0.7917   -6.6750
            9   N5x N    -0.0713   -7.0875
            10  C8x C     0.6449   -6.6750
            11  C8x C    -0.0713   -5.4292
BOND        12
            1     5   6 1 #Up
            2     1   2 1
            3     2   3 1
            4     3   4 1
            5     4   5 1
            6     5   1 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10   6 2
            11    6  11 1
            12   11   7 2


entry: C11361
name: --- - N-Acetylleukotriene E4
formula: C25H39NO6S
kcf:
ATOM        33
            1   C1c C    12.4984   -3.2945
            2   C1c C    13.1617   -2.9132
            3   S2a S    12.8625   -4.2668
            4   C2b C    11.8254   -2.9098
            5   C1b C    13.8355   -3.2980
            6   O1a O    13.1652   -2.1367
            7   C1b C    13.6362   -4.2634
            8   C2b C    11.1621   -3.2945
            9   C1b C    14.5092   -2.9132
            10  C1c C    14.0176   -4.9336
            11  C2b C    10.4884   -2.9098
            12  C1b C    15.1719   -3.2980
            13  C6a C    14.7871   -4.9336
            14  N1b N    13.6397   -5.6073
            15  C2b C     9.8147   -3.2911
            16  C6a C    15.8421   -2.9167
            17  O6a O    15.1788   -5.6039
            18  O6a O    15.1788   -4.2599
            19  C2b C     9.1486   -2.9064
            20  O6a O    16.5124   -3.3014
            21  O6a O    15.8421   -2.1195
            22  C2b C     8.3749   -2.9132
            23  C1b C     7.7150   -4.2089
            24  C2b C     8.3266   -5.5280
            25  C2b C     9.1038   -5.5246
            26  C1b C     9.7664   -5.1329
            27  C1b C    10.4435   -5.5177
            28  C1b C    11.1069   -5.1260
            29  C1b C    11.7841   -5.5073
            30  C1a C    12.4878   -5.1137
            31  C5a C    14.0517   -6.3005
            32  C1a C    13.6554   -7.0070
            33  O5a O    14.8600   -6.2956
BOND        32
            1     1   4 1
            2     2   5 1
            3     2   6 1 #Up
            4     3   7 1
            5     4   8 2
            6     5   9 1
            7     7  10 1
            8     8  11 1
            9     9  12 1
            10   10  13 1
            11   10  14 1
            12   11  15 2
            13   12  16 1
            14   13  17 1
            15   13  18 2
            16   15  19 1
            17   16  20 1
            18   16  21 2
            19   19  22 2
            20   22  23 1
            21   23  24 1
            22   24  25 2
            23   25  26 1
            24   26  27 1
            25   27  28 1
            26   28  29 1
            27   29  30 1
            28   14  31 1
            29    1   2 1
            30   31  32 1
            31    1   3 1 #Down
            32   31  33 2


entry: C11362
name: --- - BQ 485 - Perhydroazepino-N-carbonyl-L-Leu-D-Trp-D-Trp
formula: C35H44N6O5
kcf:
ATOM        46
            1   C8y C     7.9400   -6.9574
            2   N1b N     4.3542   -5.7167
            3   C5a C     3.6333   -5.3042
            4   O5a O     2.9125   -5.7125
            5   N1y N     3.6292   -4.4750
            6   C1x C     2.8842   -4.1138
            7   C1x C     2.6943   -3.3047
            8   C1x C     4.3766   -4.1038
            9   C1x C     3.2008   -2.6551
            10  C1x C     4.5545   -3.2926
            11  C1x C     4.0289   -2.6520
            12  C1c C     5.0722   -5.3032
            13  C5a C     5.7914   -5.7148
            14  N1b N     6.5095   -5.3013
            15  O5a O     5.7926   -6.5439
            16  C1c C     7.2245   -5.7128
            17  C5a C     7.9426   -5.2994
            18  N1b N     8.6618   -5.7109
            19  C1b C     5.0711   -4.4741
            20  C1c C     5.7892   -4.0564
            21  C1a C     5.7881   -3.2273
            22  C1a C     6.5084   -4.4721
            23  O5a O     7.9415   -4.4702
            24  C1b C     7.2257   -6.5420
            25  C1c C     9.3799   -5.2975
            26  C6a C    10.0991   -5.7090
            27  O6a O    10.8172   -5.2955
            28  C1b C     9.3788   -4.4683
            29  C8y C    10.0969   -4.0507
            30  N4x N     9.2414   -7.2348
            31  C8x C     8.6863   -6.6212
            32  C8y C     8.8267   -7.9508
            33  C8y C     8.0238   -7.7770
            34  C8x C     7.4740   -8.3861
            35  C8x C     7.7229   -9.1646
            36  C8x C     8.5258   -9.3425
            37  C8x C     9.0797   -8.7335
            38  O6a O    10.1002   -6.5382
            39  C8x C    10.8549   -4.3920
            40  N4x N    11.4068   -3.7734
            41  C8y C    10.1804   -3.2305
            42  C8y C    10.9917   -3.0597
            43  C8x C    11.2473   -2.2711
            44  C8x C    10.6958   -1.6533
            45  C8x C     9.8845   -1.8283
            46  C8x C     9.6247   -2.6169
BOND        50
            1     2  12 1
            2    16  24 1 #Up
            3    24   1 1
            4     2   3 1
            5    18  25 1
            6    12  13 1
            7    25  26 1
            8     3   4 2
            9    26  27 1
            10   13  14 1
            11   25  28 1 #Down
            12    3   5 1
            13   28  29 1
            14   13  15 2
            15    5   6 1
            16    1  33 1
            17   32  30 1
            18   30  31 1
            19   31   1 2
            20   14  16 1
            21    6   7 1
            22   16  17 1
            23    5   8 1
            24   17  18 1
            25    7   9 1
            26   32  33 2
            27   33  34 1
            28   34  35 2
            29   35  36 1
            30   36  37 2
            31   37  32 1
            32   12  19 1 #Up
            33   26  38 2
            34   39  40 1
            35    8  10 1
            36   19  20 1
            37   29  39 2
            38   40  42 1
            39   41  29 1
            40    9  11 1
            41   20  21 1
            42   10  11 1
            43   20  22 1
            44   17  23 2
            45   41  42 2
            46   42  43 1
            47   43  44 2
            48   44  45 1
            49   45  46 2
            50   46  41 1


entry: C11363
name: --- - Sulfobromophthalein
formula: C20H10Br4O10S2
kcf:
ATOM        36
            1   C8y C    27.3773  -17.5728
            2   C8x C    28.1251  -16.3602
            3   C8x C    28.0577  -18.9172
            4   C8x C    29.5344  -16.4079
            5   C8y C    29.4414  -18.8676
            6   C8y C    30.1863  -17.7301
            7   O1a O    31.5783  -17.7405
            8   S4a S    30.0854  -20.1498
            9   O1d O    30.7387  -21.3713
            10  O3c O    28.8498  -20.8005
            11  O3c O    31.3033  -19.4788
            12  C1z C    25.9846  -17.5809
            13  C8y C    25.9732  -16.1900
            14  C8x C    27.2325  -15.4702
            15  C8x C    24.7586  -15.5111
            16  C8y C    27.2900  -14.0645
            17  C8x C    24.7705  -14.1046
            18  C8y C    25.9804  -13.3800
            19  O1a O    26.0026  -11.9868
            20  S4a S    28.4168  -13.3509
            21  O1d O    29.6133  -12.6250
            22  O3c O    29.1377  -14.5425
            23  O3c O    27.7057  -12.1519
            24  C7x C    25.9781  -19.8505
            25  O7x O    26.8052  -18.7229
            26  C8y C    24.6510  -19.4106
            27  C8y C    24.6615  -18.0164
            28  C8y C    23.4627  -17.3093
            29  C8y C    22.1836  -17.9963
            30  C8y C    22.2139  -19.3871
            31  C8y C    23.4357  -20.0943
            32  O7x O    26.4085  -21.1813
            33  X   Br   23.4677  -21.4874
            34  X   Br   21.0231  -20.0709
            35  X   Br   21.0536  -17.2885
            36  X   Br   23.4740  -15.9160
BOND        39
            1    16  18 2
            2     8   9 1
            3    18  19 1
            4     1   2 2
            5    16  20 1
            6     8  10 2
            7    20  21 1
            8     1   3 1
            9    20  22 2
            10    8  11 2
            11   20  23 2
            12   13  12 1
            13    2   4 1
            14    1  12 1
            15    3   5 2
            16    6   7 1
            17    4   6 2
            18    5   8 1
            19    5   6 1
            20   17  18 1
            21   24  25 1
            22   25  12 1
            23   12  27 1
            24   26  24 1
            25   26  27 2
            26   27  28 1
            27   28  29 2
            28   29  30 1
            29   30  31 2
            30   31  26 1
            31   24  32 2
            32   13  14 2
            33   31  33 1
            34   13  15 1
            35   30  34 1
            36   14  16 1
            37   29  35 1
            38   15  17 2
            39   28  36 1


entry: C11365
name: --- - CPT-11 carboxylate form
formula: C33H39N4O7
kcf:
ATOM        44
            1   N1y N     7.5761   -5.3824
            2   C1x C     6.8705   -5.7973
            3   C1x C     6.1673   -5.3911
            4   C1y C     6.1598   -4.5729
            5   C1x C     6.8673   -4.1643
            6   C1x C     7.5823   -4.5695
            7   N1y N     5.4528   -4.1702
            8   C1x C     4.7504   -4.5807
            9   C1x C     4.0442   -4.1798
            10  C1x C     4.0392   -3.3632
            11  C1x C     4.7409   -2.9477
            12  C1x C     5.4519   -3.3528
            13  C8y C    14.6909   -6.2431
            14  C8x C    13.7238   -7.5896
            15  C8y C    15.0322   -6.9959
            16  O5x O    15.1935   -5.5392
            17  C8y C    14.5497   -7.6679
            18  C1b C    15.8609   -6.9826
            19  C1d C    14.8910   -8.4253
            20  C6a C    15.7118   -8.4873
            21  C1b C    14.0318   -8.3302
            22  O1a O    15.2502   -9.2092
            23  O6a O    16.0757   -9.3043
            24  C1a C    13.5173   -9.0287
            25  C8y C    13.3825   -6.8323
            26  N4y N    13.8648   -6.1575
            27  C1x C    13.3719   -5.4903
            28  C8y C    12.5911   -6.5839
            29  C8y C    12.5856   -5.7536
            30  C8y C    11.8691   -5.3516
            31  N5x N    11.8802   -6.9997
            32  C8y C    11.1636   -6.5977
            33  C8y C    11.1540   -5.7741
            34  C8x C    10.4397   -5.3649
            35  C8y C     9.7349   -5.7835
            36  C8x C     9.7403   -6.6070
            37  C8x C    10.4505   -7.0120
            38  O7a O     9.0134   -5.3720
            39  C1b C    11.8616   -4.5225
            40  C1a C    11.1393   -4.1165
            41  C7a C     8.2977   -5.7939
            42  O7a O     8.3037   -6.6230
            43  O1a O    16.2618   -6.2574
            44  O0  O    16.1863   -7.8083 #-
BOND        49
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     4   7 1
            5     7   8 1
            6     7  12 1
            7     8   9 1
            8     9  10 1
            9    25  14 2
            10   25  26 1
            11   26  27 1
            12   27  29 1
            13   28  25 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   28  29 2
            19   29  30 1
            20   30  33 2
            21   32  31 2
            22   31  28 1
            23   17  19 1
            24   19  20 1
            25   19  21 1 #Down
            26   19  22 1 #Up
            27   20  23 2
            28   32  33 1
            29   33  34 1
            30   34  35 2
            31   35  36 1
            32   36  37 2
            33   37  32 1
            34   21  24 1
            35   15  17 2
            36   26  13 1
            37   35  38 1
            38   10  11 1
            39   30  39 1
            40   11  12 1
            41   39  40 1
            42   38  41 1
            43   41   1 1
            44    1   2 1
            45   41  42 2
            46    1   6 1
            47   18  43 1
            48    2   3 1
            49   20  44 1


entry: C11366
name: --- - SN-38 carboxylate form
formula: C22H21N2O6
kcf:
ATOM        30
            1   C8y C    10.2944   -6.4594
            2   C8x C     9.3398   -7.7893
            3   C8y C    10.6315   -7.2042
            4   O5x O    10.7929   -5.7597
            5   C8y C    10.1573   -7.8676
            6   C1b C    11.4483   -7.2404
            7   C1d C    10.4904   -8.6166
            8   C6a C    11.3028   -8.6786
            9   C1b C     9.6394   -8.5215
            10  O1a O    10.8496   -9.3921
            11  O6a O    11.6667   -9.4872
            12  C1a C     9.1333   -9.2158
            13  C8y C     8.9985   -7.0402
            14  N4y N     9.4766   -6.3738
            15  C1x C     8.9879   -5.7150
            16  C8y C     8.2155   -6.7918
            17  C8y C     8.2100   -5.9741
            18  C8y C     7.5017   -5.5763
            19  N5x N     7.5128   -7.2076
            20  C8y C     6.8046   -6.8056
            21  C8y C     6.7950   -5.9904
            22  C8x C     6.0891   -5.5896
            23  C8y C     5.3843   -5.9998
            24  C8x C     5.3897   -6.8149
            25  C8x C     6.0999   -7.2199
            26  O1a O     4.6710   -5.5967
            27  C1b C     7.4943   -4.7554
            28  C1a C     6.7803   -4.3494
            29  O0  O    11.8290   -7.9681 #-
            30  O1a O    11.8918   -6.5489
BOND        33
            1    14  15 1
            2    15  17 1
            3    16  13 1
            4     1   3 1
            5     1   4 2
            6     2   5 1
            7     3   6 1
            8    16  17 2
            9    17  18 1
            10   18  21 2
            11   20  19 2
            12   19  16 1
            13    5   7 1
            14    7   8 1
            15    7   9 1 #Down
            16    7  10 1 #Up
            17    8  11 2
            18   20  21 1
            19   21  22 1
            20   22  23 2
            21   23  24 1
            22   24  25 2
            23   25  20 1
            24    9  12 1
            25    3   5 2
            26   29   8 1
            27   14   1 1
            28   23  26 1
            29   18  27 1
            30   13   2 2
            31   27  28 1
            32   13  14 1
            33    6  30 1


entry: C11367
name: --- - Gsh-prostaglandin A1
formula: C20H32O4. C10H17N3O6S
kcf:
ATOM        44
            1   C1y C    21.7512   -4.4225
            2   C1y C    21.7305   -5.2501
            3   C5x C    20.9684   -4.1501
            4   C1b C    22.4581   -4.0087
            5   C2x C    20.9374   -5.4915
            6   C2b C    22.4477   -5.6605
            7   C2x C    20.4719   -4.8156
            8   O5x O    20.7201   -3.3639
            9   C1b C    23.1753   -4.4191
            10  C2b C    23.1581   -5.2501
            11  C1b C    23.8857   -4.0087
            12  C1c C    23.8753   -5.6570
            13  C1b C    24.6029   -4.4191
            14  C1b C    24.5891   -5.2432
            15  O1a O    23.8236   -6.4984
            16  C1b C    25.3202   -4.0087
            17  C1b C    25.3029   -5.6570
            18  C1b C    26.0305   -4.4191
            19  C1b C    26.0202   -5.2432
            20  C6a C    26.7477   -4.0087
            21  C1b C    26.7339   -5.6570
            22  O6a O    27.4581   -4.4191
            23  O6a O    26.7477   -3.1811
            24  C1a C    27.4477   -5.2432
            25  C1c C    14.7017   -4.7444
            26  C5a C    15.4077   -4.3352
            27  N1b N    13.9951   -4.3352
            28  C1b C    14.7155   -5.7056
            29  O5a O    15.4077   -3.5203
            30  C5a C    13.2850   -4.7444
            31  S1a S    13.9323   -6.1603
            32  C1b C    12.5784   -4.3352
            33  O5a O    13.2850   -5.5628
            34  C1b C    11.8760   -4.7444
            35  C1c C    11.1659   -4.3352
            36  C6a C    10.4594   -4.7444
            37  N1a N    11.1659   -3.5203
            38  O6a O     9.7569   -4.3352
            39  O6a O    10.4628   -5.5628
            40  N1b N    16.1175   -4.7449
            41  C1b C    16.8276   -4.3355
            42  C6a C    17.5333   -4.7452
            43  O6a O    18.2433   -4.3358
            44  O6a O    17.5331   -5.5643
BOND        43
            1    18  20 1
            2    19  21 1
            3    20  22 1
            4    20  23 2
            5    21  24 1
            6     5   7 2
            7     1   2 1
            8     1   3 1
            9     1   4 1 #Down
            10    2   5 1
            11    2   6 1 #Up
            12    3   7 1
            13    3   8 2
            14    4   9 1
            15    6  10 2
            16    9  11 1
            17   10  12 1
            18   11  13 1
            19   12  14 1
            20   25  26 1
            21   25  27 1
            22   25  28 1 #Down
            23   26  29 2
            24   27  30 1
            25   28  31 1
            26   30  32 1
            27   30  33 2
            28   32  34 1
            29   34  35 1
            30   35  36 1 #Up
            31   35  37 1
            32   36  38 1
            33   36  39 2
            34   12  15 1 #Down
            35   26  40 1
            36   13  16 1
            37   40  41 1
            38   14  17 1
            39   41  42 1
            40   16  18 1
            41   42  43 2
            42   17  19 1
            43   42  44 1


entry: C11368
name: --- - Grepafloxacin
formula: C19H22FN3O3
kcf:
ATOM        26
            1   C8y C    21.7762  -14.3618
            2   C8y C    21.7762  -15.7627
            3   C8x C    22.9932  -16.4596
            4   C8y C    22.9932  -13.6578
            5   C8y C    24.1962  -14.3618
            6   C8y C    24.1900  -15.7627
            7   N4y N    25.4013  -16.4647
            8   C8x C    26.6186  -15.7730
            9   C8y C    26.6245  -14.3720
            10  C8y C    25.4133  -13.6631
            11  C1y C    25.3874  -17.8606
            12  C6a C    27.8303  -13.6578
            13  O6a O    27.8233  -12.2569
            14  O6a O    29.0411  -14.3618
            15  C1a C    22.9798  -12.2569
            16  X   F    20.5581  -13.6578
            17  N1y N    20.5581  -16.4525
            18  C1x C    19.3481  -15.7489
            19  C1x C    18.1305  -16.4389
            20  N1x N    18.1224  -17.8395
            21  C1y C    19.3322  -18.5501
            22  C1x C    20.5501  -17.8533
            23  C1a C    19.3191  -19.9444
            24  C1x C    24.6783  -19.0610
            25  C1x C    26.0783  -19.0724
            26  O5x O    25.4016  -12.2569
BOND        29
            1     2   3 1
            2    12  13 2
            3     3   6 2
            4    12  14 1
            5     5   4 2
            6     4  15 1
            7     4   1 1
            8     1  16 1
            9     5   6 1
            10    2  17 1
            11    6   7 1
            12    7   8 1
            13    8   9 2
            14    9  10 1
            15   10   5 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  17 1
            22   21  23 1
            23    7  11 1
            24    1   2 2
            25   11  24 1
            26   11  25 1
            27   25  24 1
            28    9  12 1
            29   10  26 2


entry: C11369
name: --- - Fluo-3
formula: C36H30Cl2N2O13
kcf:
ATOM        53
            1   C8x C    16.9854  -11.7621
            2   C8x C    16.9847  -13.4198
            3   C8y C    16.2664  -13.0026
            4   C8y C    16.2656  -12.1756
            5   C8y C    17.7024  -13.0057
            6   C8y C    17.7038  -12.1750
            7   O2x O    18.4244  -11.7630
            8   C8y C    18.4217  -13.4242
            9   C8y C    19.1381  -13.0081
            10  C8y C    19.1370  -12.1807
            11  C8x C    19.8536  -11.7682
            12  C8y C    20.5712  -12.1789
            13  C8y C    20.5723  -13.0063
            14  C8x C    19.8557  -13.4230
            15  C8y C    18.4210  -14.2507
            16  C8x C    19.1327  -14.6623
            17  C8x C    19.1321  -15.4887
            18  C8y C    18.4197  -15.9034
            19  C8y C    17.7038  -15.4876
            20  C8x C    17.7045  -14.6612
            21  O2a O    16.9767  -15.8946
            22  C1b C    16.2557  -16.2994
            23  C1b C    15.5435  -15.8751
            24  O2a O    14.8225  -16.2799
            25  C8y C    14.1103  -15.8555
            26  C8y C    13.3847  -16.2565
            27  C8x C    12.6767  -15.8322
            28  C8x C    12.6902  -15.0028
            29  C8y C    13.4117  -14.5977
            30  C8x C    14.1238  -15.0262
            31  C1a C    13.4327  -13.7648
            32  N1c N    18.4209  -16.7273
            33  C1b C    19.1372  -17.1366
            34  C6a C    19.8536  -16.7207
            35  O6a O    20.5741  -17.1300
            36  O6a O    19.8552  -15.8896
            37  C1b C    17.6994  -17.1356
            38  C6a C    17.6999  -17.9631
            39  O6a O    18.4203  -18.3766
            40  O6a O    16.9783  -18.3755
            41  N1c N    13.3804  -17.0854
            42  C1b C    14.0968  -17.5055
            43  C1b C    12.6635  -17.4943
            44  C6a C    14.0921  -18.3347
            45  O6a O    14.8085  -18.7507
            46  O6a O    13.3710  -18.7395
            47  C6a C    11.9514  -17.0658
            48  O6a O    11.9645  -16.2367
            49  O6a O    11.2303  -17.4748
            50  O1a O    15.5512  -11.7558
            51  X   Cl   15.5464  -13.4123
            52  X   Cl   21.2916  -13.4155
            53  O5x O    21.2871  -11.7585
BOND        57
            1    24  25 1
            2     9  10 1
            3    10  11 2
            4    11  12 1
            5    12  13 1
            6    13  14 2
            7    25  26 2
            8    26  27 1
            9    27  28 2
            10   28  29 1
            11   29  30 2
            12   30  25 1
            13   14   9 1
            14   29  31 1
            15    5   6 1
            16   18  32 1
            17    8  15 1
            18   32  33 1
            19    6   7 1
            20   33  34 1
            21    7  10 1
            22   34  35 2
            23    9   8 2
            24   34  36 1
            25    8   5 1
            26   32  37 1
            27    3   4 2
            28   37  38 1
            29   15  16 2
            30   38  39 2
            31   16  17 1
            32   38  40 1
            33   17  18 2
            34   26  41 1
            35   18  19 1
            36   41  42 1
            37   19  20 2
            38   41  43 1
            39   20  15 1
            40   42  44 1
            41    4   1 1
            42   44  45 1
            43   19  21 1
            44   44  46 2
            45   43  47 1
            46   21  22 1
            47   47  48 2
            48    1   6 2
            49   47  49 1
            50   22  23 1
            51    4  50 1
            52    5   2 2
            53    3  51 1
            54   23  24 1
            55   13  52 1
            56    2   3 1
            57   12  53 2


entry: C11370
name: --- - N-Ethylmaleimide-S-glutathione
formula: C16H22N4O8S
kcf:
ATOM        29
            1   C1c C     6.9600   -5.5652
            2   C5a C     7.6660   -5.1560
            3   N1b N     6.2534   -5.1560
            4   C1b C     6.9738   -6.5264
            5   O5a O     7.6660   -4.3411
            6   C5a C     5.5434   -5.5652
            7   S2a S     6.1906   -6.9811
            8   C1b C     4.8367   -5.1560
            9   O5a O     5.5434   -6.3794
            10  C1b C     6.1906   -7.7996
            11  C1b C     4.1344   -5.5652
            12  C1c C     3.4242   -5.1560
            13  C6a C     2.7177   -5.5652
            14  N1a N     3.4242   -4.3411
            15  O6a O     2.0152   -5.1560
            16  O6a O     2.7211   -6.3794
            17  N1b N     8.3759   -5.5657
            18  C1b C     9.0859   -5.1563
            19  C6a C     9.7916   -5.5660
            20  O6a O    10.5016   -5.1566
            21  O6a O     9.7914   -6.3809
            22  C1b C     5.4812   -8.2088
            23  N1y N     5.4812   -9.0273
            24  C5x C     4.8192   -9.5097
            25  C2x C     5.0723  -10.2873
            26  C2x C     5.8908  -10.2872
            27  C5x C     6.1440   -9.5097
            28  O5x O     4.0398   -9.2574
            29  O5x O     6.9218   -9.2577
BOND        29
            1    12  14 1
            2    13  15 1
            3    13  16 2
            4     2  17 1
            5     1   2 1
            6    17  18 1
            7     1   3 1
            8    18  19 1
            9     1   4 1 #Down
            10   19  20 2
            11    2   5 2
            12   19  21 1
            13    3   6 1
            14   10  22 1
            15    4   7 1
            16   22  23 1
            17    6   8 1
            18    6   9 2
            19    7  10 1
            20    8  11 1
            21   23  24 1
            22   24  25 1
            23   25  26 2
            24   26  27 1
            25   27  23 1
            26   11  12 1
            27   24  28 2
            28   12  13 1 #Up
            29   27  29 2


entry: C11371
name: --- - Nafenopin
formula: C20H22O3
kcf:
ATOM        23
            1   C8x C    31.1837  -16.0016
            2   C8x C    31.1837  -17.4015
            3   C8x C    28.7602  -16.0016
            4   C8x C    29.9684  -15.3016
            5   C8y C    28.7602  -17.4015
            6   C8y C    29.9718  -18.0955
            7   C1x C    29.9765  -19.4919
            8   C1x C    28.7697  -20.1940
            9   C1x C    27.5581  -19.5000
            10  C1y C    27.5534  -18.1038
            11  C8y C    23.9196  -16.0153
            12  O2a O    22.7024  -15.3132
            13  C8x C    23.9079  -17.4080
            14  C8x C    25.1248  -15.3072
            15  C1d C    21.4912  -16.0153
            16  C8x C    25.1248  -18.1042
            17  C8x C    26.3361  -16.0036
            18  C6a C    20.2800  -15.3132
            19  C1a C    22.3807  -17.1504
            20  C1a C    20.6838  -17.1446
            21  C8y C    26.3361  -17.4080
            22  O6a O    19.0689  -16.0153
            23  O6a O    20.2800  -13.9146
BOND        25
            1     1   2 2
            2     2   6 1
            3     5   3 1
            4     3   4 2
            5     4   1 1
            6     5   6 2
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10   5 1
            12   11  12 1
            13   11  13 2
            14   11  14 1
            15   12  15 1
            16   13  16 1
            17   14  17 2
            18   15  18 1
            19   15  19 1
            20   15  20 1
            21   16  21 2
            22   18  22 1
            23   18  23 2
            24   17  21 1
            25   21  10 1


entry: C11372
name: --- - ICI D1694 - ZD1694 - Tomudex - Raltitrexed
formula: C21H22N4O6S
kcf:
ATOM        32
            1   S2x S    25.7251  -19.9861
            2   C8y C    26.8674  -19.1605
            3   C8x C    26.4320  -17.8234
            4   C8x C    25.0254  -17.8234
            5   C8y C    24.5898  -19.1605
            6   N1c N    23.3829  -19.8674
            7   C1b C    22.1744  -19.1677
            8   C1a C    23.3901  -21.2668
            9   C8y C    20.9658  -19.8743
            10  C8x C    19.7494  -19.1811
            11  C8x C    19.7650  -21.9812
            12  C8x C    20.9736  -21.2744
            13  C8y C    18.5486  -21.2880
            14  C8y C    18.5417  -19.8886
            15  C8y C    17.3263  -19.1950
            16  N4x N    16.1179  -19.9006
            17  C8y C    16.1250  -21.3000
            18  N5x N    17.3404  -21.9936
            19  C1a C    14.9229  -22.0089
            20  O5x O    17.3400  -17.7964
            21  C5a C    28.0771  -18.4571
            22  N1b N    29.2879  -19.1533
            23  O5a O    28.0712  -17.0592
            24  C1c C    30.4986  -18.4513
            25  C1b C    31.7153  -19.1473
            26  C6a C    30.4986  -17.0533
            27  C1b C    32.9261  -18.4454
            28  O6a O    31.7036  -16.3514
            29  O6a O    29.2820  -16.3573
            30  C6a C    34.1368  -19.1415
            31  O6a O    35.3476  -18.4396
            32  O6a O    34.1426  -20.5394
BOND        34
            1    11  12 2
            2    12   9 1
            3     1   2 1
            4    13  14 2
            5    14  15 1
            6    15  16 1
            7    16  17 1
            8    17  18 2
            9    18  13 1
            10   17  19 1
            11   15  20 2
            12    3   4 1
            13    5   6 1
            14    4   5 2
            15    6   7 1
            16    6   8 1
            17    5   1 1
            18    7   9 1
            19    2   3 2
            20    9  10 2
            21   10  14 1
            22   13  11 1
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 1
            27   24  26 1 #Down
            28   25  27 1
            29   26  28 1
            30   26  29 2
            31   27  30 1
            32   30  31 1
            33   30  32 2
            34   21   2 1


entry: C11373
name: --- - Temocaprilat - RS 5139
formula: C21H24N2O5S2
kcf:
ATOM        30
            1   S2x S    10.3437   -4.4131
            2   C8x C    10.7839   -3.7085
            3   C8x C    10.2490   -3.0751
            4   C8x C     9.4809   -3.3877
            5   C8y C     9.5403   -4.2147
            6   N1b N     6.3665   -5.6116
            7   C1y C     7.1762   -5.4528
            8   C5x C     7.6711   -6.1096
            9   N1y N     8.4975   -6.1385
            10  C1x C     7.3910   -4.6522
            11  C1x C     9.0357   -5.5149
            12  S2x S     8.1477   -4.3200
            13  C1y C     8.8778   -4.7063
            14  O5x O     7.2724   -6.8282
            15  C1b C     8.8531   -6.8791
            16  C6a C     9.6745   -6.8987
            17  O6a O    10.1388   -6.2132
            18  O6a O    10.0309   -7.6413
            19  C1c C     5.8242   -4.9899
            20  C1b C     5.0146   -5.1487
            21  C1b C     4.4723   -4.5270
            22  C6a C     6.0915   -4.2094
            23  O6a O     6.9010   -4.0506
            24  O6a O     5.5492   -3.5877
            25  C8y C     3.6627   -4.6857
            26  C8x C     3.1251   -4.0642
            27  C8x C     2.3155   -4.2230
            28  C8x C     2.0482   -5.0035
            29  C8x C     2.5905   -5.6252
            30  C8x C     3.4001   -5.4664
BOND        32
            1    11  13 1
            2    12  13 1
            3     8  14 2
            4     9  15 1
            5    15  16 1
            6    16  17 1
            7    16  18 2
            8    13   5 1 #Down
            9     4   5 2
            10    6  19 1
            11    5   1 1
            12   19  20 1
            13    2   3 2
            14   20  21 1
            15    1   2 1
            16   19  22 1 #Up
            17    3   4 1
            18   22  23 2
            19   22  24 1
            20    7   6 1 #Up
            21   21  25 1
            22    7   8 1
            23    8   9 1
            24    7  10 1
            25    9  11 1
            26   10  12 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  25 1


entry: C11374
name: --- - GW1843 - 1843U89
formula: C27H24N4O6
kcf:
ATOM        37
            1   C8y C     9.1317   -6.5838
            2   C8x C     9.8482   -6.9927
            3   C8x C     9.8516   -7.8192
            4   C8x C     8.4185   -7.0014
            5   C8y C     8.4239   -7.8243
            6   C8y C     9.1422   -8.2301
            7   C8x C     9.1499   -9.0551
            8   C8x C     8.4393   -9.4742
            9   C8y C     7.7133   -8.2435
            10  C8y C     7.7242   -9.0663
            11  N5x N     7.0172   -9.4871
            12  C8y C     6.2991   -9.0851
            13  N4x N     6.2882   -8.2624
            14  C8y C     6.9953   -7.8415
            15  C1b C     9.1286   -5.7570
            16  N1b N     9.8385   -5.3369
            17  C8y C    10.5527   -5.7621
            18  C8x C    11.2733   -5.3566
            19  C8x C    11.2551   -7.0103
            20  C8x C    10.5435   -6.5889
            21  C8y C    11.9757   -6.6047
            22  C8y C    11.9820   -5.7733
            23  C1x C    12.7747   -5.5225
            24  N1y N    13.2581   -6.1988
            25  C5x C    12.7644   -6.8676
            26  O5x O     6.9918   -7.0131
            27  C1a C     5.5845   -9.4961
            28  O5x O    12.9734   -7.6684
            29  C1c C    13.9728   -5.7816
            30  C1b C    14.6901   -6.1919
            31  C6a C    13.9728   -4.9574
            32  C1b C    15.4039   -5.7781
            33  O6a O    14.6832   -4.5436
            34  O6a O    13.2556   -4.5471
            35  C6a C    16.1177   -6.1885
            36  O6a O    16.8315   -5.7747
            37  O6a O    16.1211   -7.0126
BOND        41
            1     4   1 2
            2     1   2 1
            3     2   3 2
            4     3   6 1
            5    21  22 2
            6    22  23 1
            7    23  24 1
            8    24  25 1
            9    25  21 1
            10    9  10 2
            11   14  26 2
            12   10  11 1
            13   12  27 1
            14   11  12 2
            15   12  13 1
            16   13  14 1
            17   14   9 1
            18    5   6 2
            19    1  15 1
            20    6   7 1
            21   15  16 1
            22    7   8 2
            23   16  17 1
            24   25  28 2
            25    8  10 1
            26    9   5 1
            27    5   4 1
            28   17  18 2
            29   18  22 1
            30   21  19 1
            31   19  20 2
            32   20  17 1
            33   24  29 1
            34   29  30 1
            35   29  31 1 #Down
            36   30  32 1
            37   31  33 1
            38   31  34 2
            39   32  35 1
            40   35  36 1
            41   35  37 2


entry: C11375
name: --- - SN38 glucuronide carboxylate form
formula: C28H29N2O12
kcf:
ATOM        42
            1   O2a O     7.5294   -4.9633
            2   C1y C     6.7604   -5.3357
            3   O2x O     6.0604   -4.9322
            4   C1y C     6.7604   -6.1495
            5   C1y C     5.3535   -5.3357
            6   C1y C     6.0604   -6.5564
            7   O1a O     7.4639   -6.5564
            8   C1y C     5.3535   -6.1495
            9   C6a C     4.6501   -4.9322
            10  O1a O     6.0639   -7.3702
            11  O1a O     4.6501   -6.5598
            12  O6a O     4.6535   -4.1184
            13  O6a O     3.9466   -5.3357
            14  C8y C    13.1778   -5.8302
            15  C8x C    12.2190   -7.1684
            16  C8y C    13.5190   -6.5792
            17  O5x O    13.6804   -5.1305
            18  C8y C    13.0407   -7.2467
            19  C1b C    14.3400   -6.6154
            20  C1d C    13.3779   -7.9999
            21  C6a C    14.1945   -8.0619
            22  C1b C    12.5228   -7.9048
            23  O1a O    13.7371   -8.7796
            24  O6a O    14.5584   -8.8747
            25  C1a C    12.0125   -8.6033
            26  C8y C    11.8777   -6.4152
            27  N4y N    12.3558   -5.7446
            28  C1x C    11.8671   -5.0816
            29  C8y C    11.0905   -6.1668
            30  C8y C    11.0850   -5.3449
            31  C8y C    10.3726   -4.9429
            32  N5x N    10.3837   -6.5826
            33  C8y C     9.6713   -6.1806
            34  C8y C     9.6617   -5.3612
            35  C8x C     8.9516   -4.9562
            36  C8y C     8.2468   -5.3706
            37  C8x C     8.2522   -6.1899
            38  C8x C     8.9624   -6.5949
            39  C1b C    10.3652   -4.1179
            40  C1a C     9.6470   -3.7119
            41  O0  O    14.7207   -7.3473 #-
            42  O1a O    14.7835   -5.9197
BOND        46
            1     5   9 1 #Up
            2     6  10 1 #Up
            3     8  11 1 #Down
            4     9  12 1
            5     9  13 2
            6     6   8 1
            7     2   1 1 #Up
            8     2   3 1
            9     2   4 1
            10    3   5 1
            11    4   6 1
            12    4   7 1 #Down
            13   26  27 1
            14   27  28 1
            15   28  30 1
            16   29  26 1
            17   14  16 1
            18   14  17 2
            19   15  18 1
            20   16  19 1
            21   29  30 2
            22   30  31 1
            23   31  34 2
            24   33  32 2
            25   32  29 1
            26   18  20 1
            27   20  21 1
            28   20  22 1 #Down
            29   20  23 1 #Up
            30   21  24 2
            31   33  34 1
            32   34  35 1
            33   35  36 2
            34   36  37 1
            35   37  38 2
            36   38  33 1
            37   22  25 1
            38   16  18 2
            39   41  21 1
            40   27  14 1
            41   36   1 1
            42   31  39 1
            43   26  15 2
            44   39  40 1
            45    5   8 1
            46   19  42 1


entry: C11376
name: --- - SN38 glucuronide
formula: C28H28N2O11
kcf:
ATOM        41
            1   O2a O     5.7252   -3.7967
            2   C1y C     4.9562   -4.1691
            3   O2x O     4.2562   -3.7656
            4   C1y C     4.9562   -4.9829
            5   C1y C     3.5493   -4.1691
            6   C1y C     4.2562   -5.3898
            7   O1a O     5.6597   -5.3898
            8   C1y C     3.5493   -4.9829
            9   C6a C     2.8459   -3.7656
            10  O1a O     4.2597   -6.2036
            11  O1a O     2.8459   -5.3932
            12  O6a O     2.8493   -2.9518
            13  O6a O     2.1424   -4.1691
            14  C8y C    11.3736   -4.6636
            15  C8x C    10.4148   -6.0018
            16  C8y C    11.7148   -5.4126
            17  O5x O    11.8762   -3.9639
            18  C8y C    11.2365   -6.0801
            19  C1x C    12.5358   -5.4904
            20  C1z C    11.5737   -6.8333
            21  O7x O    12.8731   -6.2393
            22  C7x C    12.3903   -6.8953
            23  C1b C    10.7186   -6.7382
            24  O1a O    11.9329   -7.6130
            25  O7x O    12.7542   -7.7081
            26  C1a C    10.2083   -7.4367
            27  C8y C    10.0735   -5.2486
            28  N4y N    10.5516   -4.5780
            29  C1x C    10.0629   -3.9150
            30  C8y C     9.2863   -5.0002
            31  C8y C     9.2808   -4.1783
            32  C8y C     8.5684   -3.7763
            33  N5x N     8.5795   -5.4160
            34  C8y C     7.8671   -5.0140
            35  C8y C     7.8575   -4.1946
            36  C8x C     7.1474   -3.7896
            37  C8y C     6.4426   -4.2040
            38  C8x C     6.4480   -5.0233
            39  C8x C     7.1582   -5.4283
            40  C1b C     8.5610   -2.9513
            41  C1a C     7.8428   -2.5453
BOND        46
            1     5   9 1 #Up
            2     6  10 1 #Up
            3     8  11 1 #Down
            4     9  12 1
            5     9  13 2
            6     6   8 1
            7     2   1 1 #Up
            8     2   3 1
            9     2   4 1
            10    3   5 1
            11    4   6 1
            12    4   7 1 #Down
            13    5   8 1
            14   27  28 1
            15   28  29 1
            16   29  31 1
            17   30  27 1
            18   14  16 1
            19   14  17 2
            20   15  18 1
            21   16  19 1
            22   30  31 2
            23   31  32 1
            24   32  35 2
            25   34  33 2
            26   33  30 1
            27   18  20 1
            28   19  21 1
            29   20  22 1
            30   20  23 1 #Down
            31   20  24 1 #Up
            32   22  25 2
            33   34  35 1
            34   35  36 1
            35   36  37 2
            36   37  38 1
            37   38  39 2
            38   39  34 1
            39   23  26 1
            40   16  18 2
            41   21  22 1
            42   28  14 1
            43   37   1 1
            44   32  40 1
            45   27  15 2
            46   40  41 1


entry: C11377
name: --- - alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-D- glucosaminyl-glycoprotein
formula: C25H41N2O19R
kcf:
ATOM        47
            1   O2a O    14.2333   -8.8667
            2   C1y C    21.5133   -6.1133
            3   C1y C    21.5133   -7.4667
            4   C1y C    22.7267   -8.1667
            5   C1y C    23.8933   -7.4667
            6   C1y C    23.8933   -6.1133
            7   O2x O    22.7267   -5.4133
            8   O2a O    20.3000   -8.1667
            9   N1b N    25.1067   -8.1667
            10  C1b C    20.3000   -5.4133
            11  O1a O    22.7267   -9.5200
            12  O2a O    25.1067   -5.4133
            13  O1a O    19.0867   -6.1133
            14  C5a C    25.1067   -9.5667
            15  O5a O    26.3200  -10.2667
            16  C1a C    23.9400  -10.3133
            17  R   R    26.5067   -5.4133
            18  C1y C    16.6600   -8.8667
            19  C1y C    16.6600  -10.2667
            20  C1y C    17.8733  -10.9667
            21  C1y C    19.0867  -10.2667
            22  C1y C    19.0867   -8.8667
            23  O2x O    17.8733   -8.1667
            24  C1b C    15.4467   -8.1667
            25  O1a O    15.4467  -10.9667
            26  O1a O    17.8733  -12.3667
            27  O1a O    20.3000  -10.9667
            28  C1z C    12.1333   -7.2800
            29  O2x O    10.9667   -6.6267
            30  C1x C    12.1333   -8.6333
            31  C6a C    13.2533   -6.6267
            32  C1y C     9.8000   -7.2800
            33  C1y C    10.9667   -9.2867
            34  O6a O    13.2533   -5.3200
            35  O6a O    14.4200   -7.2800
            36  C1y C     9.8000   -8.6333
            37  O1a O    10.9667  -10.6400
            38  C1c C     8.5867   -6.5800
            39  C1c C     8.5867   -5.1800
            40  C1b C     7.4200   -4.4800
            41  O1a O     7.4200   -3.0800
            42  N1b N     8.5867   -9.3333
            43  O1a O     9.8000   -4.4800
            44  O1a O     7.3733   -7.2800
            45  C5a C     8.5867  -10.6867
            46  O5a O     9.8000  -11.3867
            47  C1a C     7.3733  -11.3867
BOND        49
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   2 1
            7     3   8 1 #Down
            8     5   9 1 #Down
            9     2  10 1 #Up
            10    4  11 1 #Up
            11    6  12 1 #Up
            12   10  13 1
            13    9  14 1
            14   14  15 2
            15   14  16 1
            16   12  17 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  18 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   20  26 1 #Up
            26   22   8 1 #Up
            27   24   1 1
            28   21  27 1 #Down
            29   28  29 1
            30   28  30 1
            31   28   1 1 #Up
            32   28  31 1 #Down
            33   29  32 1
            34   30  33 1
            35   31  34 1
            36   31  35 2
            37   32  36 1
            38   33  37 1 #Down
            39   33  36 1
            40   32  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   36  42 1 #Up
            45   39  43 1 #Up
            46   38  44 1 #Down
            47   42  45 1
            48   45  46 2
            49   45  47 1


entry: C11378
name: --- - Ubiquinone-10 - Ubidecarenone
formula: C59H90O4
kcf:
ATOM        63
            1   C1b C    34.5674  -19.2841
            2   C2b C    35.7689  -18.5904
            3   C2c C    36.9702  -19.2841
            4   C1a C    38.1717  -18.5904
            5   C1a C    36.9702  -20.6714
            6   C1b C    29.7616  -19.2841
            7   C2b C    30.9631  -18.5904
            8   C2c C    32.1644  -19.2841
            9   C1b C    33.3660  -18.5904
            10  C1a C    32.1644  -20.6714
            11  C2y C    28.3261  -18.5875
            12  C5x C    27.1154  -19.2936
            13  C2y C    28.3261  -17.1855
            14  C2y C    25.9106  -18.5875
            15  O5x O    27.1154  -20.6841
            16  C5x C    27.1154  -16.4839
            17  C1a C    29.5311  -16.4839
            18  C2y C    25.9106  -17.1855
            19  O2a O    24.7045  -19.2763
            20  O5x O    27.1154  -15.0991
            21  O2a O    24.7103  -16.4839
            22  C1a C    23.4995  -18.5760
            23  C1a C    24.7177  -15.1035
            24  C1b C    29.7616  -19.2841
            25  C2b C    30.9631  -18.5904
            26  C2c C    32.1644  -19.2841
            27  C1b C    33.3660  -18.5904
            28  C1a C    32.1644  -20.6714
            29  C1b C    29.7616  -19.2841
            30  C2b C    30.9631  -18.5904
            31  C2c C    32.1644  -19.2841
            32  C1b C    33.3660  -18.5904
            33  C1a C    32.1644  -20.6714
            34  C1b C    29.7616  -19.2841
            35  C2b C    30.9631  -18.5904
            36  C2c C    32.1644  -19.2841
            37  C1b C    33.3660  -18.5904
            38  C1a C    32.1644  -20.6714
            39  C1b C    29.7616  -19.2841
            40  C2b C    30.9631  -18.5904
            41  C2c C    32.1644  -19.2841
            42  C1b C    33.3660  -18.5904
            43  C1a C    32.1644  -20.6714
            44  C1b C    29.7616  -19.2841
            45  C2b C    30.9631  -18.5904
            46  C2c C    32.1644  -19.2841
            47  C1b C    33.3660  -18.5904
            48  C1a C    32.1644  -20.6714
            49  C1b C    29.7616  -19.2841
            50  C2b C    30.9631  -18.5904
            51  C2c C    32.1644  -19.2841
            52  C1b C    33.3660  -18.5904
            53  C1a C    32.1644  -20.6714
            54  C1b C    29.7616  -19.2841
            55  C2b C    30.9631  -18.5904
            56  C2c C    32.1644  -19.2841
            57  C1b C    33.3660  -18.5904
            58  C1a C    32.1644  -20.6714
            59  C1b C    29.7616  -19.2841
            60  C2b C    30.9631  -18.5904
            61  C2c C    32.1644  -19.2841
            62  C1b C    33.3660  -18.5904
            63  C1a C    32.1644  -20.6714
BOND        63
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     3   5 1
            5    13  16 1
            6    13  17 1
            7    14  18 2
            8    14  19 1
            9    16  20 2
            10   18  21 1
            11   19  22 1
            12   16  18 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   12  15 2
            17   21  23 1
            18    6   7 1
            19    7   8 2
            20    8   9 1
            21    9   1 1
            22    8  10 1
            23   24  25 1
            24   25  26 2
            25   26  27 1
            26    6  27 1
            27   26  28 1
            28   29  30 1
            29   30  31 2
            30   31  32 1
            31   24  32 1
            32   31  33 1
            33   34  35 1
            34   35  36 2
            35   36  37 1
            36   29  37 1
            37   36  38 1
            38   39  40 1
            39   40  41 2
            40   41  42 1
            41   34  42 1
            42   41  43 1
            43   44  45 1
            44   45  46 2
            45   46  47 1
            46   39  47 1
            47   46  48 1
            48   49  50 1
            49   50  51 2
            50   51  52 1
            51   44  52 1
            52   51  53 1
            53   54  55 1
            54   55  56 2
            55   56  57 1
            56   49  57 1
            57   56  58 1
            58   59  60 1
            59   60  61 2
            60   61  62 1
            61   54  62 1
            62   61  63 1
            63   59  11 1


entry: C11379
name: --- - Cinchonidine
formula: C19H22N2O
kcf:
ATOM        22
            1   C8x C    13.3541  -16.2583
            2   C8x C    13.3541  -17.0875
            3   C8x C    14.0745  -17.5000
            4   C8x C    14.0745  -15.8417
            5   C8y C    14.7907  -16.2583
            6   C8y C    14.7871  -17.0875
            7   N5x N    15.5040  -17.5030
            8   C8x C    16.2244  -17.0936
            9   C8x C    16.2279  -16.2644
            10  C8y C    15.5111  -15.8447
            11  C1c C    15.5083  -15.0167
            12  C1y C    16.2250  -14.6042
            13  N1y N    17.0940  -14.1119
            14  C1x C    17.0935  -13.3707
            15  C1x C    17.9838  -14.5824
            16  C1y C    16.6445  -13.5128
            17  C1y C    16.6480  -12.9293
            18  C1x C    17.5701  -13.9301
            19  C2b C    16.3376  -12.1630
            20  C1x C    15.8151  -14.0115
            21  O1a O    14.7934  -14.6049
            22  C2a C    16.8450  -11.5124
BOND        25
            1    10  11 1
            2     1   2 1
            3    12  13 1
            4    11  12 1
            5     2   3 2
            6     3   6 1
            7     5   4 1
            8     4   1 2
            9     5   6 2
            10    6   7 1
            11   13  14 1
            12   13  15 1
            13   20  16 1
            14   14  17 1
            15   15  18 1
            16   17  19 1 #Up
            17   16  17 1
            18   16  18 1
            19   12  20 1
            20    7   8 2
            21    8   9 1
            22   11  21 1 #Up
            23    9  10 2
            24   10   5 1
            25   19  22 2


entry: C11380
name: --- - Apocynin - Acetovanillone
formula: C9H10O3
kcf:
ATOM        12
            1   C8x C     4.3458  -11.8958
            2   C8y C     4.3458  -12.7250
            3   C8y C     5.0662  -13.1375
            4   C8x C     5.7824  -12.7250
            5   C8x C     5.7824  -11.8958
            6   C8y C     5.0662  -11.4792
            7   O1a O     5.0672  -13.9667
            8   O2a O     3.6274  -13.1379
            9   C5a C     5.0672  -10.6500
            10  C1a C     5.7864  -10.2384
            11  O5a O     4.3491  -10.2366
            12  C1a C     2.9086  -12.7257
BOND        12
            1     3   7 1
            2     1   2 1
            3     2   3 2
            4     2   8 1
            5     3   4 1
            6     6   9 1
            7     4   5 2
            8     9  10 1
            9     5   6 1
            10    9  11 2
            11    6   1 2
            12    8  12 1


entry: C11381
name: --- - Benzoyltropein - Benzoyltropine
formula: C15H19NO2
kcf:
ATOM        18
            1   C8y C    13.0833   -5.7166
            2   C8x C    13.8583   -5.7166
            3   C8x C    14.2479   -5.0419
            4   C8x C    13.8583   -4.3713
            5   C8x C    13.0833   -4.3713
            6   C8x C    12.6980   -5.0419
            7   O7a O    11.9032   -6.3629
            8   C7a C    12.6839   -6.3807
            9   O7a O    13.0568   -7.0626
            10  C1y C    11.4856   -5.6409
            11  C1x C    10.8997   -4.7469
            12  C1x C    10.8997   -5.3575
            13  C1y C    10.0401   -4.7469
            14  C1y C     9.9912   -5.3575
            15  N1y N     9.5458   -4.2009
            16  C1x C     9.4328   -5.1018
            17  C1x C     9.1149   -5.7491
            18  C1a C     9.5416   -3.3542
BOND        20
            1     3   4 1
            2     4   5 2
            3     5   6 1
            4     6   1 2
            5     1   2 1
            6     2   3 2
            7     7   8 1
            8    10  11 1
            9    10  12 1
            10   11  13 1
            11   12  14 1
            12   13  15 1
            13   13  16 1
            14   14  17 1
            15   14  15 1
            16   16  17 1
            17   10   7 1 #Down
            18    8   1 1
            19   15  18 1
            20    8   9 2


entry: C11382
name: --- - (+)-3-Carene
formula: C10H16
kcf:
ATOM        10
            1   C1y C     3.5366   -7.4777
            2   C1y C     4.2435   -7.0467
            3   C1z C     4.2642   -7.8708
            4   C1x C     2.8056   -7.0742
            5   C1x C     4.2263   -6.2156
            6   C1a C     4.9884   -8.2743
            7   C1a C     4.2780   -8.6984
            8   C2x C     2.7918   -6.2432
            9   C2y C     3.5022   -5.8191
            10  C1a C     3.4884   -4.9880
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10    2   3 1
            11    8   9 2


entry: C11383
name: --- - (+)-(S)-Carvone - Carvol - (+)-Carvone - Carvone
formula: C10H14O
kcf:
ATOM        11
            1   C1y C     4.0608  -12.7738
            2   C1x C     4.7732  -12.3617
            3   C1x C     3.3381  -12.3617
            4   C5x C     4.7732  -11.5411
            5   C2x C     3.3381  -11.5411
            6   C2y C     4.0608  -11.1255
            7   O5x O     5.4999  -11.1078
            8   C1a C     4.0608  -10.3049
            9   C2c C     4.0608  -13.6124
            10  C2a C     3.3787  -14.0245
            11  C1a C     4.7793  -14.0178
BOND        11
            1     2   4 1
            2     3   5 1
            3     4   6 1
            4     4   7 2
            5     6   8 1
            6     5   6 2
            7     1   9 1 #Up
            8     1   2 1
            9     9  10 2
            10    1   3 1
            11    9  11 1


entry: C11384
name: --- - (S)-(-)-Citronellal - (S)-3,7-Dimethyloct-6-enal
formula: C10H18O
kcf:
ATOM        11
            1   C1c C     5.7782  -12.2878
            2   C1b C     5.0610  -12.7051
            3   C1b C     6.4955  -12.7016
            4   C1b C     4.3472  -12.2947
            5   C4a C     7.2127  -12.2844
            6   C2b C     3.6334  -12.7085
            7   O4a O     7.9300  -12.6982
            8   C2c C     2.9162  -12.2982
            9   C1a C     2.1989  -12.7154
            10  C1a C     2.9162  -11.4671
            11  C1a C     5.7766  -11.4628
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     8   9 1
            9     8  10 1
            10    1  11 1 #Down


entry: C11385
formula: C45H79N2O23R
name:
--- 
- Globotetraosylceramide
- N-Acetyl-galactosaminyl-1,6-D-galactosyl-1,4-D-galactosyl-1,4-D- glucosylceramide
- GalNAc-bta1->6Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer

kcf:
ATOM        71
            1   C1c C    10.2721   -1.9663
            2   C1c C    10.9992   -2.3698
            3   N1b N    10.2652   -1.1384
            4   C1b C     9.5587   -2.3871
            5   C2b C    11.7118   -1.9525
            6   O1a O    11.0061   -3.2012
            7   C5a C    10.9709   -0.7176
            8   O2a O     8.8384   -1.9801
            9   C2b C    12.4321   -2.3560
            10  O5a O    10.9640    0.1069
            11  R   R    11.6911   -1.1246
            12  C1b C    13.1489   -1.9387
            13  C1b C    13.8685   -2.3423
            14  C1b C    14.5853   -1.9249
            15  C1b C    15.3056   -2.3285
            16  C1b C    16.0216   -1.9111
            17  C1b C    16.7419   -2.3105
            18  C1b C    17.4587   -1.8897
            19  C1b C    18.1824   -2.2967
            20  C1b C    18.8950   -1.8759
            21  C1b C    19.6187   -2.2829
            22  C1b C    20.3321   -1.8621
            23  C1b C    21.0551   -2.2691
            24  C1a C    21.7685   -1.8483
            25  C1y C    -1.8329   -5.7969
            26  C1y C    -1.8329   -6.6158
            27  O2a O    -0.6885   -5.3526
            28  O2x O    -2.5440   -5.3950
            29  C1y C    -2.5440   -7.0253
            30  C1y C    -3.2432   -5.8045
            31  C1y C    -3.2432   -6.6158
            32  O1a O    -2.5440   -7.8401
            33  C1b C    -3.9543   -5.3950
            34  O1a O    -3.9467   -7.0253
            35  O1a O    -4.6612   -5.7969
            36  N1b N    -1.1304   -7.0190
            37  C5a C    -1.1294   -7.8315
            38  C1a C    -0.4227   -8.2389
            39  O5a O    -1.8308   -8.2408
            40  C1y C     1.8122   -6.8330
            41  C1y C     2.5191   -6.4158
            42  C1y C     1.1122   -6.4158
            43  C1y C     2.5191   -5.6086
            44  O1a O     3.2267   -6.8330
            45  C1y C     1.1122   -5.6086
            46  O1a O     0.4095   -6.8330
            47  O2a O     3.2267   -5.2144
            48  O2x O     1.8122   -5.2144
            49  C1b C     0.4095   -5.2144
            50  C1y C     3.9225   -4.8125
            51  C1y C     3.9225   -3.9935
            52  C1y C     4.6219   -5.2144
            53  O2x O     4.6219   -3.5993
            54  C1b C     3.2267   -3.5993
            55  C1y C     5.3329   -4.8125
            56  O1a O     4.6219   -6.0334
            57  C1y C     5.3329   -3.9935
            58  O1a O     2.6125   -4.1167
            59  O1a O     6.0246   -5.2144
            60  O2a O     6.0246   -3.5993
            61  C1y C     6.7322   -3.1933
            62  C1y C     6.7322   -2.3784
            63  C1y C     7.4315   -3.5993
            64  O2x O     7.4315   -1.9801
            65  C1b C     6.0322   -1.9801
            66  C1y C     8.1501   -3.1933
            67  O1a O     7.4315   -4.4107
            68  C1y C     8.1501   -2.3784
            69  O1a O     5.4111   -2.4974
            70  O1a O     8.8384   -3.5993
            71  O1a O     1.8094   -7.6455
BOND        74
            1    23  24 1
            2     1   2 1
            3     1   3 1 #Down
            4     1   4 1
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     5   9 2
            10    7  10 2
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   26  36 1 #Down
            25   25  26 1
            26   36  37 1
            27   25  27 1 #Up
            28   37  38 1
            29   25  28 1
            30   37  39 2
            31   26  29 1
            32   28  30 1
            33   29  31 1
            34   29  32 1 #Up
            35   30  33 1 #Up
            36   31  34 1 #Up
            37   33  35 1
            38   40  41 1
            39   40  42 1
            40   41  43 1
            41   41  44 1 #Down
            42   42  45 1
            43   42  46 1 #Up
            44   43  47 1 #Down
            45   43  48 1
            46   45  49 1 #Up
            47   50  47 1 #Up
            48   49  27 1
            49   50  51 1
            50   50  52 1
            51   51  53 1
            52   51  54 1 #Up
            53   52  55 1
            54   52  56 1 #Up
            55   53  57 1
            56   54  58 1
            57   55  59 1 #Down
            58   57  60 1 #Up
            59   61  60 1 #Down
            60   61  62 1
            61   61  63 1
            62   62  64 1
            63   62  65 1 #Up
            64   63  66 1
            65   63  67 1 #Up
            66   64  68 1
            67   65  69 1
            68   66  70 1 #Down
            69   68   8 1 #Up
            70   45  48 1
            71   55  57 1
            72   66  68 1
            73   30  31 1
            74   40  71 1 #Up


entry: C11386
name: --- - (-)-Citronellol
formula: C10H20O
kcf:
ATOM        11
            1   C1c C     5.7691  -12.2871
            2   C1b C     5.0518  -12.7043
            3   C1b C     6.4829  -12.7043
            4   C1b C     4.3346  -12.2871
            5   C1b C     7.2001  -12.2871
            6   C2b C     3.6173  -12.7043
            7   O1a O     7.9174  -12.7043
            8   C2c C     2.9001  -12.2871
            9   C1a C     2.1898  -12.7043
            10  C1a C     2.9001  -11.4560
            11  C1a C     5.7700  -11.4621
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     8   9 1
            9     8  10 1
            10    1  11 1 #Down


entry: C11387
name: --- - (1S,4R)-(-)-Fenchone
formula: C10H16O
kcf:
ATOM        11
            1   C1z C     9.1621   -9.6897
            2   C1x C     8.7662   -9.0982
            3   C5x C     9.8996  -10.0815
            4   C1x C     8.2972   -9.8357
            5   C1a C     9.3845   -9.1443
            6   C1y C     8.7662  -10.3508
            7   C1z C     9.5078  -10.8927
            8   C1x C     7.8784  -10.5966
            9   O5x O    10.5425   -9.8721
            10  C1a C    10.1500  -11.1000
            11  C1a C     9.5000  -11.5709
BOND        12
            1     1   4 1
            2     1   5 1
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     6   7 1
            7     6   8 1
            8     3   9 2
            9     1   2 1
            10    7  10 1
            11    1   3 1
            12    7  11 1


entry: C11388
name: --- - (-)-Linalool - (R)-(-)-Linalool
formula: C10H18O
kcf:
ATOM        11
            1   C1a C    25.2131  -18.3565
            2   C1d C    26.1146  -19.4296
            3   C2b C    27.3162  -20.1277
            4   C2a C    28.5347  -19.4296
            5   C1b C    24.8961  -20.1277
            6   C1b C    23.6874  -19.4296
            7   C2b C    22.4689  -20.1277
            8   C2c C    21.2504  -19.4296
            9   C1a C    20.0419  -20.1277
            10  C1a C    21.2462  -18.0264
            11  O1a O    27.0154  -18.3619
BOND        10
            1     2   1 1 #Down
            2     2   3 1
            3     3   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     8  10 1
            10    2  11 1 #Up


entry: C11389
name: --- - (+)-Linalool - (S)-(+)-Linalool
formula: C10H18O
kcf:
ATOM        11
            1   C2b C    27.2350  -20.1409
            2   C1d C    26.0527  -19.4633
            3   C1b C    24.8707  -20.1409
            4   C1b C    23.6886  -19.4633
            5   C2b C    22.5064  -20.1409
            6   C2c C    21.3241  -19.4633
            7   C1a C    20.1491  -20.1409
            8   C1a C    21.3241  -18.1010
            9   C2a C    28.4099  -19.4633
            10  C1a C    25.0596  -18.2295
            11  O1a O    26.7493  -18.2296
BOND        10
            1     1   2 1
            2     6   7 1
            3     3   4 1
            4     6   8 1
            5     4   5 1
            6     2   3 1
            7     1   9 2
            8     2  10 1 #Up
            9     5   6 2
            10    2  11 1 #Down


entry: C11390
name: --- - (+)-Menthone
formula: C10H18O
kcf:
ATOM        11
            1   C1y C     1.9747   -3.4934
            2   C5x C     2.7000   -3.0738
            3   C1x C     1.2681   -3.0738
            4   C1x C     2.7000   -2.2444
            5   O5x O     3.4025   -3.4831
            6   C1x C     1.2681   -2.2444
            7   C1y C     1.9747   -1.8345
            8   C1c C     1.9721   -4.3271
            9   C1a C     1.2482   -4.7417
            10  C1a C     2.6934   -4.7462
            11  C1a C     1.9722   -1.0056
BOND        11
            1     2   5 2
            2     3   6 1
            3     4   7 1
            4     6   7 1
            5     1   8 1 #Up
            6     1   2 1
            7     8   9 1
            8     1   3 1
            9     8  10 1
            10    2   4 1
            11    7  11 1 #Down


entry: C11391
name: --- - (S)-(+)-alpha-Phellandrene
formula: C10H16
kcf:
ATOM        10
            1   C1y C     3.3792   -3.4422
            2   C1x C     4.0922   -3.0292
            3   C2x C     2.6626   -3.0292
            4   C2x C     4.0922   -2.2023
            5   C2x C     2.6626   -2.2023
            6   C2y C     3.3792   -1.7919
            7   C1a C     3.3792   -0.9651
            8   C1c C     3.3800   -4.2630
            9   C1a C     2.6661   -4.6794
            10  C1a C     4.0957   -4.6760
BOND        10
            1     2   4 1
            2     3   5 2
            3     4   6 2
            4     6   7 1
            5     5   6 1
            6     1   8 1 #Up
            7     1   2 1
            8     1   3 1
            9     8   9 1
            10    8  10 1


entry: C11392
name: --- - (-)-beta-Phellandrene
formula: C10H16
kcf:
ATOM        10
            1   C1y C    15.6666  -15.9380
            2   C1c C    15.6666  -16.7656
            3   C2x C    14.9494  -15.5208
            4   C1x C    16.3873  -15.5208
            5   C1a C    16.3838  -17.1794
            6   C1a C    14.9459  -17.1760
            7   C2x C    14.9494  -14.6898
            8   C2y C    15.6666  -14.2794
            9   C1x C    16.3864  -14.6958
            10  C2a C    15.6686  -13.4544
BOND        10
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 2
            6     7   8 1
            7     9   8 1
            8     4   9 1
            9     1   2 1 #Down
            10    8  10 2


