| 42642645 |
| -OEChem-10052115113D |
|
|
| 80 85 0 0 0 0 0 0 0999 V2000 |
| 0.1927 0.6723 -0.6877 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.1315 -5.0555 1.3316 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6239 0.9931 -2.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.4400 1.1034 0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -12.6179 -2.9771 0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3519 1.1461 1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8407 0.0892 -1.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0092 -1.7167 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8485 1.5001 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.4651 -0.7572 -0.9395 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.4664 -1.2583 -0.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1601 3.7298 0.3569 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7681 1.4723 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2563 2.8682 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2460 1.8632 -2.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2921 1.2933 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6553 0.5878 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5453 1.4120 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.1457 -1.8546 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4977 1.0799 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2900 1.6556 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.8291 -3.1562 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.1329 -1.6343 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1949 0.9912 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9874 1.5670 2.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.4997 -4.2376 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.8034 -2.7156 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.2625 -2.4185 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -11.8386 -0.7527 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.4930 -0.2083 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9398 1.2348 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -11.2966 -3.4952 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -12.8360 -1.8686 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.4868 -4.0172 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.1296 -0.5741 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0877 0.4926 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2896 1.9763 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4287 1.4755 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7116 0.5295 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3505 2.4005 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7996 -0.3758 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4819 1.9024 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6595 0.0945 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0906 3.3457 1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0479 4.1723 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0222 -2.5749 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.2240 3.1834 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5303 3.6725 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5330 2.0202 -3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.2033 1.4873 -3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5556 1.7502 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7629 -1.0030 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6170 0.8777 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0967 1.9154 2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0619 -3.3417 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.4322 -0.6568 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7942 1.7578 3.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.3607 -2.1218 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.2713 -2.8609 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -12.0171 0.0740 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -12.0002 -0.3797 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.8063 0.7314 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.4248 -0.0096 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.2538 -5.2511 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.5724 -2.5459 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -11.1755 -3.8869 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -11.1846 -4.3349 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -13.8570 -1.5101 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -12.7679 -2.2047 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7585 -1.5257 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.1982 -0.7106 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0102 0.6258 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.3811 1.4480 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1980 2.6040 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9190 -0.5725 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2283 3.7705 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9475 5.2515 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3502 -3.6045 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9544 -2.4469 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0524 -2.4611 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 24 1 0 0 0 0 |
| 2 34 1 0 0 0 0 |
| 3 16 2 0 0 0 0 |
| 4 17 2 0 0 0 0 |
| 5 32 1 0 0 0 0 |
| 5 33 1 0 0 0 0 |
| 6 31 1 0 0 0 0 |
| 6 37 1 0 0 0 0 |
| 7 36 1 0 0 0 0 |
| 7 39 1 0 0 0 0 |
| 8 41 1 0 0 0 0 |
| 8 46 1 0 0 0 0 |
| 9 16 1 0 0 0 0 |
| 9 18 1 0 0 0 0 |
| 9 51 1 0 0 0 0 |
| 10 17 1 0 0 0 0 |
| 10 19 1 0 0 0 0 |
| 10 52 1 0 0 0 0 |
| 11 28 1 0 0 0 0 |
| 11 29 1 0 0 0 0 |
| 11 30 1 0 0 0 0 |
| 12 40 2 0 0 0 0 |
| 12 45 1 0 0 0 0 |
| 13 14 1 0 0 0 0 |
| 13 15 1 0 0 0 0 |
| 13 16 1 0 0 0 0 |
| 13 17 1 0 0 0 0 |
| 14 15 1 0 0 0 0 |
| 14 47 1 0 0 0 0 |
| 14 48 1 0 0 0 0 |
| 15 49 1 0 0 0 0 |
| 15 50 1 0 0 0 0 |
| 18 20 2 0 0 0 0 |
| 18 21 1 0 0 0 0 |
| 19 22 2 0 0 0 0 |
| 19 23 1 0 0 0 0 |
| 20 24 1 0 0 0 0 |
| 20 53 1 0 0 0 0 |
| 21 25 2 0 0 0 0 |
| 21 54 1 0 0 0 0 |
| 22 26 1 0 0 0 0 |
| 22 55 1 0 0 0 0 |
| 23 27 2 0 0 0 0 |
| 23 56 1 0 0 0 0 |
| 24 31 2 0 0 0 0 |
| 25 31 1 0 0 0 0 |
| 25 57 1 0 0 0 0 |
| 26 34 2 0 0 0 0 |
| 26 64 1 0 0 0 0 |
| 27 34 1 0 0 0 0 |
| 27 65 1 0 0 0 0 |
| 28 32 1 0 0 0 0 |
| 28 58 1 0 0 0 0 |
| 28 59 1 0 0 0 0 |
| 29 33 1 0 0 0 0 |
| 29 60 1 0 0 0 0 |
| 29 61 1 0 0 0 0 |
| 30 35 1 0 0 0 0 |
| 30 62 1 0 0 0 0 |
| 30 63 1 0 0 0 0 |
| 32 66 1 0 0 0 0 |
| 32 67 1 0 0 0 0 |
| 33 68 1 0 0 0 0 |
| 33 69 1 0 0 0 0 |
| 35 36 1 0 0 0 0 |
| 35 70 1 0 0 0 0 |
| 35 71 1 0 0 0 0 |
| 36 72 1 0 0 0 0 |
| 36 73 1 0 0 0 0 |
| 37 38 2 0 0 0 0 |
| 37 44 1 0 0 0 0 |
| 38 40 1 0 0 0 0 |
| 38 43 1 0 0 0 0 |
| 39 41 1 0 0 0 0 |
| 39 42 2 0 0 0 0 |
| 40 42 1 0 0 0 0 |
| 41 43 2 0 0 0 0 |
| 42 74 1 0 0 0 0 |
| 43 75 1 0 0 0 0 |
| 44 45 2 0 0 0 0 |
| 44 76 1 0 0 0 0 |
| 45 77 1 0 0 0 0 |
| 46 78 1 0 0 0 0 |
| 46 79 1 0 0 0 0 |
| 46 80 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 42642645 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1.4 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 21 |
| 149 |
| 144 |
| 141 |
| 147 |
| 46 |
| 55 |
| 134 |
| 160 |
| 156 |
| 168 |
| 61 |
| 121 |
| 146 |
| 87 |
| 150 |
| 137 |
| 161 |
| 118 |
| 114 |
| 47 |
| 138 |
| 37 |
| 8 |
| 132 |
| 90 |
| 38 |
| 136 |
| 107 |
| 93 |
| 104 |
| 145 |
| 164 |
| 142 |
| 115 |
| 170 |
| 151 |
| 91 |
| 42 |
| 98 |
| 79 |
| 135 |
| 3 |
| 57 |
| 101 |
| 163 |
| 89 |
| 39 |
| 17 |
| 1 |
| 112 |
| 165 |
| 148 |
| 116 |
| 82 |
| 96 |
| 139 |
| 110 |
| 54 |
| 129 |
| 80 |
| 126 |
| 154 |
| 111 |
| 81 |
| 51 |
| 29 |
| 65 |
| 95 |
| 69 |
| 24 |
| 133 |
| 120 |
| 167 |
| 76 |
| 70 |
| 84 |
| 124 |
| 131 |
| 140 |
| 72 |
| 6 |
| 58 |
| 102 |
| 10 |
| 86 |
| 125 |
| 20 |
| 35 |
| 113 |
| 71 |
| 50 |
| 59 |
| 158 |
| 45 |
| 85 |
| 43 |
| 162 |
| 143 |
| 108 |
| 62 |
| 48 |
| 152 |
| 92 |
| 16 |
| 63 |
| 30 |
| 153 |
| 99 |
| 83 |
| 166 |
| 97 |
| 60 |
| 66 |
| 122 |
| 22 |
| 49 |
| 13 |
| 103 |
| 74 |
| 32 |
| 119 |
| 68 |
| 34 |
| 14 |
| 23 |
| 94 |
| 25 |
| 100 |
| 109 |
| 44 |
| 106 |
| 88 |
| 64 |
| 155 |
| 123 |
| 31 |
| 78 |
| 105 |
| 18 |
| 73 |
| 5 |
| 157 |
| 67 |
| 9 |
| 52 |
| 77 |
| 75 |
| 28 |
| 117 |
| 127 |
| 40 |
| 159 |
| 41 |
| 169 |
| 53 |
| 7 |
| 130 |
| 15 |
| 128 |
| 19 |
| 11 |
| 2 |
| 12 |
| 26 |
| 33 |
| 36 |
| 27 |
| 4 |
| 56 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 60 |
| 1 -0.19 |
| 10 -0.55 |
| 11 -0.81 |
| 12 -0.62 |
| 14 -0.2 |
| 15 -0.2 |
| 16 0.63 |
| 17 0.63 |
| 18 0.12 |
| 19 0.12 |
| 2 -0.19 |
| 20 -0.15 |
| 21 -0.15 |
| 22 -0.15 |
| 23 -0.15 |
| 24 0.19 |
| 25 -0.15 |
| 26 -0.15 |
| 27 -0.15 |
| 28 0.27 |
| 29 0.27 |
| 3 -0.57 |
| 30 0.27 |
| 31 0.08 |
| 32 0.28 |
| 33 0.28 |
| 34 0.19 |
| 36 0.28 |
| 37 0.08 |
| 39 0.08 |
| 4 -0.57 |
| 40 0.31 |
| 41 0.08 |
| 42 -0.15 |
| 43 -0.15 |
| 44 -0.15 |
| 45 0.16 |
| 46 0.28 |
| 47 0.1 |
| 48 0.1 |
| 49 0.1 |
| 5 -0.56 |
| 50 0.1 |
| 51 0.37 |
| 52 0.37 |
| 53 0.15 |
| 54 0.15 |
| 55 0.15 |
| 56 0.15 |
| 57 0.15 |
| 6 -0.17 |
| 64 0.15 |
| 65 0.15 |
| 7 -0.36 |
| 74 0.15 |
| 75 0.15 |
| 76 0.15 |
| 77 0.15 |
| 8 -0.36 |
| 9 -0.55 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 15.8 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 15 |
| 1 10 donor |
| 1 11 cation |
| 1 12 acceptor |
| 1 3 acceptor |
| 1 4 acceptor |
| 1 5 acceptor |
| 1 6 acceptor |
| 1 7 acceptor |
| 1 8 acceptor |
| 1 9 donor |
| 6 12 37 38 40 44 45 rings |
| 6 18 20 21 24 25 31 rings |
| 6 19 22 23 26 27 34 rings |
| 6 38 39 40 41 42 43 rings |
| 6 5 11 28 29 32 33 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 46 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> |
| 0 |
|
|
| > <PUBCHEM_COMPONENT_COUNT> |
| 1 |
|
|
| > <PUBCHEM_CACTVS_TAUTO_COUNT> |
| 4 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 028AACD500000015 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 150.0233 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 76.163 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10168742 298 18335139808659843375 |
| 10209105 3 18413670227861706059 |
| 13782708 43 17917716795149721944 |
| 19315958 150 17130421496938269825 |
| 20105231 36 18342737464810940263 |
| 2026 5 18200590294420584950 |
| 20737093 207 18189324685798462914 |
| 21895431 317 18337105645504562930 |
| 23569917 315 18129386995633244118 |
| 3525247 94 18334574616680388727 |
| 5109719 28 13613939082885705882 |
| 6081469 158 18131353038071111637 |
| 6204607 403 10951175963122569722 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 876.97 |
| 47.93 |
| 5.28 |
| 1.74 |
| 77.55 |
| 3.94 |
| -0.17 |
| 64.95 |
| -12.04 |
| -7.76 |
| 1.54 |
| -3.63 |
| -1.18 |
| -5.03 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1909.225 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 478 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
