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Showing structure for CHEM002671: Crotocin
6376504 -OEChem-10091905083D 48 52 0 1 0 0 0 0 0999 V2000 0.7251 2.3892 -0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -0.3540 -1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 1.4283 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 0.0167 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -1.7841 -0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 0.4923 0.6392 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2138 1.3174 -0.6199 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4335 -0.2931 0.8221 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2305 0.3280 -1.7325 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0847 -0.4914 0.1595 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5733 0.6612 1.1994 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7740 -1.0896 -0.5017 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6608 2.7537 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 -0.6091 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 0.3757 0.7179 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3644 1.2992 1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -1.3163 1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 -1.5464 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2147 -0.8752 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6368 -1.3410 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -0.7358 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 -0.0570 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 -0.5941 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 0.0255 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 0.7757 -2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 -1.4696 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 1.1253 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -2.0027 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 3.0710 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 3.2749 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -1.6398 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 -0.2522 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7894 0.6823 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 1.8975 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4093 2.0073 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 0.6439 2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 -0.8253 2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -1.8217 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -2.0977 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 -2.4429 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 -0.5675 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 -1.5546 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7276 -2.2514 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 0.8741 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9118 -1.5276 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7565 -0.6655 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0537 0.9608 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7448 0.2400 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6376504 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.3 10 0.28 11 -0.05 12 0.42 13 -0.05 15 0.09 18 -0.29 19 -0.18 2 -0.56 20 0.14 21 0.71 22 -0.14 23 -0.29 24 0.14 27 0.1 29 0.1 3 -0.3 30 0.1 33 0.1 4 -0.43 40 0.15 44 0.15 45 0.15 5 -0.57 6 0.09 7 -0.04 8 0.09 9 0.38 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 acceptor 7 3 8 11 12 15 18 19 rings 8 2 6 7 8 9 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00614C3800000001 > <PUBCHEM_MMFF94_ENERGY> 82.8615 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.533 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17203034263075876042 10165383 225 10735883880393214402 10366900 7 18260547827703762066 10863032 1 18120100743345829293 11315181 36 16443071591369765250 11578080 2 17344087172674322296 12236239 1 18202847652079712914 12403814 3 18341610382859650364 12788726 201 18114453462409985080 13288520 33 18260829306395255743 13583140 156 16773790364297311289 14787075 74 18272932756274381338 16945 1 18198923426207937173 17349148 13 16008752373410332026 17980427 23 17703800214800666305 1813 80 18410586071553491060 200 152 17675922088877434222 20600515 1 17604167951126600382 21033648 29 15338827621501542538 21267235 1 18059861696209560139 22224240 67 12031788076463181695 23175994 123 17821452369565981389 23402539 116 18040995116243249132 23419403 2 18057863858181651425 23557571 272 18335422327524369484 23559900 14 18191584361853849929 296302 2 16916791747278794187 3009799 131 17095518500402914559 347723 3 16370443345579018195 34934 24 18116147762704936689 4325135 7 18343022216499252318 5104073 3 17416972738092332610 > <PUBCHEM_SHAPE_MULTIPOLES> 464.56 10.91 1.89 1.5 15.99 1.08 0.15 -4.52 1.36 -0.82 -0.33 -0.49 0.08 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 1009.842 > <PUBCHEM_SHAPE_VOLUME> 251.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM002671: Crotocin
