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Showing structure for CHEM043940: Viminol
65697 -OEChem-10131908493D 56 57 0 1 0 0 0 0 0999 V2000 3.1253 2.2657 0.8848 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 -0.6885 -2.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 0.1410 0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -0.6268 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 1.5811 0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4722 -0.1380 0.1514 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4743 -0.4156 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9728 -0.1236 -1.2338 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2892 1.8924 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 -1.6482 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 2.2499 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0218 0.4586 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -0.7263 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 3.3813 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2330 -1.9980 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 -1.4072 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 0.0246 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 -1.2566 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -1.7520 1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -0.0755 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 0.8949 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 -1.1718 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3544 0.7674 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -1.2992 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1044 -0.3296 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 2.0224 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0324 0.2810 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9857 -0.0998 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 -1.5089 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 0.8593 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.5119 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 1.6976 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 -2.0758 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 -2.1737 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 3.3386 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 1.9985 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 2.1087 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0456 0.1305 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 0.1715 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 1.5499 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0546 3.5488 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 3.8920 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 3.8613 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 -3.0536 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8208 -1.4002 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6373 -1.8596 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 -1.6835 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -0.4804 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 1.0585 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 -1.6458 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -1.3309 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 -2.3064 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -1.9364 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8232 1.5141 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1057 -2.1538 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 -0.4291 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 50 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65697 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 9 7 3 16 4 17 8 14 12 11 2 6 15 5 13 1 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.18 13 -0.33 16 -0.15 17 0.4 18 -0.3 19 -0.15 2 -0.68 20 -0.14 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 4 0.05 47 0.15 5 0.27 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.27 7 0.27 8 0.46 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 14 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 cation 1 4 cation 5 4 13 16 18 19 rings 6 20 21 22 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000100A100000009 > <PUBCHEM_MMFF94_ENERGY> 117.7199 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.594 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 14129061400572882092 11315181 36 12973888104536491174 12011746 2 12179841693551325384 12107698 1 18412825793903561980 12166972 35 17748829639505129980 12403259 415 18260544515830653100 12403814 3 17846776312771172557 12592029 89 17988931033266505582 12596602 18 17967246490945140144 12916748 109 18408604760353722562 13583140 156 18338227163852797069 13862211 1 17167578310538965690 14251751 93 18269271258089863440 14251764 18 17821445756234483874 14341114 328 18335995219905302133 14787075 74 18261679276244276369 14955137 171 18059296569177166457 15209289 33 18333732390742025916 1601671 61 11527956637983682811 17349148 13 16805332101782067131 17980427 23 14201400430769811351 18222031 100 16805322231651874246 20028762 73 18187650257547295963 221357 26 18342175553416717240 22393880 68 18261383404368488509 23402539 116 18411136935279153839 23536379 177 17917715694883570706 23559900 14 18334293197021378928 351380 180 18412825785455922344 392239 28 18335147496419181977 469060 322 17603587387312331940 5104073 3 18201434736456187818 59755656 215 18186519908159589562 7495541 125 17489584601621934266 9996256 80 18410855468892527138 > <PUBCHEM_SHAPE_MULTIPOLES> 500.53 13.1 2.57 1.42 3.01 1.85 -0.22 -3.57 1.22 -1.6 0.45 -0.2 -0.31 0.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 1031.594 > <PUBCHEM_SHAPE_VOLUME> 290.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043940: Viminol
