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Showing structure for CHEM042907: amydricaine
12428 -OEChem-09292110173D 46 46 0 0 0 0 0 0 0999 V2000 0.2346 0.1966 -0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 -1.3259 -1.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -2.0534 1.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 2.1895 0.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -0.1200 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -1.6408 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5162 0.7567 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 0.2100 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -0.0086 -2.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -3.5045 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 -1.6287 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 2.9636 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 2.5394 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 -0.4851 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 -0.0671 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 -0.1153 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 0.3567 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3682 0.2776 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 0.7494 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 0.7099 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.8719 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 -2.2836 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 0.5093 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 0.5095 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 -0.3693 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 1.2510 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 0.2478 -3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 -1.0512 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 0.6277 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9588 -4.0506 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -3.8062 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -3.8264 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 -2.1005 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5751 -1.9867 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -0.5754 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 2.7162 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0962 2.7836 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 4.0365 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 2.3980 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 3.6189 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 2.0494 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 -0.4466 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 0.4383 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1877 0.2482 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7183 1.0935 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 1.0177 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12428 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 10 9 6 7 2 1 4 8 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.43 10 0.27 11 0.27 12 0.27 13 0.27 14 0.63 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 3 -0.81 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.28 6 0.27 7 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 cation 1 4 cation 1 9 hydrophobe 6 15 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000308C00000003 > <PUBCHEM_MMFF94_ENERGY> 88.9652 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17679619780355995733 10366900 7 18187096061263919425 10382601 240 18413672413282622040 10906281 52 18128837394416916620 11221954 11 17839184361154744096 11640471 11 18058719320913515633 12716301 132 17753348748528100122 13009979 54 16988014768762317195 13134695 92 18120077403908181734 13533116 47 18187931621861574731 13583140 156 18335414669634545487 14178342 30 18114742767185649747 14289901 80 17676777509092525829 14817 1 11537311416431580462 15238133 3 17977392633674618137 15848702 105 17629753724106860905 16945 1 18411142419783390735 17357990 137 17988921128797191635 17980427 23 16914498182955242064 17980427 26 18339626932771255876 1813 80 17911796873568013710 18186145 218 18130792244011476709 19049666 15 17605821530973963677 19078846 21 18126008156986207377 19765921 60 18126836316722091857 20539784 86 18335135375688805451 20559304 39 18339358539790233099 21041028 32 17976249145697123114 21120745 212 17400364443477889106 21401589 2 17839176660046268096 21503847 285 18059309677248600705 21524375 3 18055623160541713744 21731228 192 18043237149259209592 21864079 5 18060143098752173105 22112679 90 17839197207417107802 2255824 54 18343019982209078910 23419403 2 16819751015496317694 23558518 356 17979069719439805094 23559900 14 17168700813500885847 298252 57 17273128236071846828 3060560 45 17917154905224431103 394222 165 18271796964730789218 4340502 62 18188481489086259747 474 4 18267577086364284233 495365 180 17677312919705251503 5845 1 8778420288748361250 5895379 119 17414157898088656513 633830 44 18341343274416877389 7364860 26 18335972078331406602 81228 2 17323253974412352922 9981440 41 17196838707852308352 > <PUBCHEM_SHAPE_MULTIPOLES> 389.89 6.83 2.87 1.94 7.64 0.5 -0.65 -2.8 -0.56 -3.81 2.11 -0.94 0.43 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 792.683 > <PUBCHEM_SHAPE_VOLUME> 226.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042907: amydricaine
Structure
