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Showing structure for CDB005813 (1-Ethyl-2-methyl-1H-indole)
170432 -OEChem-12282221523D 25 26 0 0 0 0 0 0 0999 V2000 1.0510 0.2325 -0.2367 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 0.3190 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -1.0647 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 -0.9716 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 1.3524 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -1.8340 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 1.4297 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 -1.4609 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1865 -1.1657 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 2.0141 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 1.2130 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 -0.0639 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 1.0011 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 2.0742 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3236 -2.9028 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 2.4290 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -2.5239 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 -1.3041 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 -0.8999 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 -2.1556 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 2.4018 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 2.8514 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 1.3113 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 2.0547 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 -0.2076 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 170432 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 0.05 11 -0.15 12 -0.15 15 0.15 16 0.15 2 -0.15 20 0.15 24 0.15 25 0.15 3 -0.33 5 0.26 6 -0.15 7 -0.15 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 5 1 2 3 4 6 rings 6 2 4 7 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000299C000000001 > <PUBCHEM_MMFF94_ENERGY> 18.0593 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.315 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18409726244675774525 11206711 2 18190463766220951607 12423570 1 16548082918032263462 12524768 44 18408606959134313519 13380535 21 18337968881583368272 13380535 76 18266171906451176962 14325111 11 18409450297274286709 14648413 74 18410576145578088424 15219456 202 18410291423574531369 15775835 57 18342465884157010753 16945 1 18266177232126318879 193761 8 18338236093121778262 19973954 147 18410014320969473481 20511035 2 18335991933970373862 21040471 1 18264212580777436710 21501502 16 18411420622010852583 2334 1 18337112375073801983 23552423 10 18259989279369236135 23559900 14 18123754146061437046 2748010 2 18335987548961608967 5084963 1 18343302526717087843 5255222 1 18044371626052198829 53812653 166 18265330616762684202 7364860 26 18343302565646015542 > <PUBCHEM_SHAPE_MULTIPOLES> 241.97 4.3 2.18 0.71 0.49 0.23 -0.04 0.46 -0.23 -1.08 -0.19 -0.15 0.13 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 519.208 > <PUBCHEM_SHAPE_VOLUME> 136.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005813 (1-Ethyl-2-methyl-1H-indole)
