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Showing structure for CDB005422 (2-Ethenyl-1-methyl-2,3-dihydroindole)
144036740 -OEChem-12282220543D 25 26 0 1 0 0 0 0 0999 V2000 -0.7825 -0.8794 -0.0057 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.5619 0.3121 0.3552 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6153 1.5319 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 0.8722 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 -0.5118 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 0.4220 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 -2.2233 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 1.4712 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 -1.3245 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 0.6527 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 -0.7366 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 0.4136 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 0.2302 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 2.1770 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 2.1253 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 0.5104 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 -2.3172 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 -2.9489 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 -2.4940 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 2.5469 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -2.4017 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 1.0927 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 -1.3628 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 0.4950 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 0.3255 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 144036740 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.84 10 -0.15 11 -0.15 12 -0.3 16 0.15 2 0.51 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 0.14 4 -0.14 5 0.1 6 -0.29 7 0.37 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 12 hydrophobe 5 1 2 3 4 5 rings 6 4 5 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0895D38400000001 > <PUBCHEM_MMFF94_ENERGY> 40.2379 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.385 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18408888412678489589 10608611 8 18337951298124765769 10967382 1 18410856538175509098 11206711 2 18193000317918595348 11471102 20 18411413986539769885 12032990 46 18410300202788319219 12138202 97 18260544567095785143 12524768 44 18341621394971142014 13380535 21 18265063589839711798 13380535 76 18411979174039419870 13690532 89 18337389327555659338 13897977 150 18340202019790909432 14325111 11 18410573981247029885 14648413 74 18192993939897591216 14897335 6 18340200886040518284 14911166 2 18411426081262458726 14993402 34 18410295782950421708 15219456 202 18338239374318199187 16945 1 18411427193595749576 17844478 74 18040722446160784253 18186145 218 18338797819236107389 193761 8 17906172111265955825 20201158 50 18413109441933108430 20588541 1 18411420617789848748 20645476 183 17750252420436484174 20645477 70 18340762625335622871 21501502 16 18265048222452137967 23235685 24 18411411821665255941 2334 1 18123190374913875050 23402539 116 18342163445434255693 23402655 69 18342731893478838773 23552423 10 18189338042560618470 23559900 14 18342462586756459116 25 1 18336824191595493469 2748010 2 18196377141687022188 5084963 1 18058726888445281904 528886 8 18411976987985118080 53812653 166 18342734169531807288 63268167 104 18342176644085092465 69090 78 18411695508919441215 8809292 202 18335144210574099178 > <PUBCHEM_SHAPE_MULTIPOLES> 241.97 5.23 1.82 0.66 2.29 0.6 -0.01 -0.74 -0.52 -0.13 0.15 0.08 0 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 513.072 > <PUBCHEM_SHAPE_VOLUME> 136.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005422 (2-Ethenyl-1-methyl-2,3-dihydroindole)
