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Showing structure for T3D3692: Agroclavine
287403 -OEChem-10171914123D 36 39 0 1 0 0 0 0 0999 V2000 2.6524 0.7218 -0.9200 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.0617 1.4967 0.8285 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 0.7276 -0.8476 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6941 -0.7844 -0.7737 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5931 1.6774 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 -0.8627 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 1.4597 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 0.2375 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -1.5647 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 0.1428 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 -1.1374 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 0.2631 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 2.2296 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -1.9652 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 2.0255 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 -0.8260 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -1.8995 1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 -1.9419 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 1.1079 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -1.2475 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 2.7241 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4894 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 -2.5067 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 0.8618 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -0.0738 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9123 3.2260 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 -2.8517 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 1.9314 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 2.7559 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 2.4307 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 1.8206 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6860 -0.8172 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 -2.2010 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -2.8054 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5193 -1.2763 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5875 -2.8124 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 287403 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.81 10 0.41 11 -0.28 12 -0.15 13 -0.3 14 -0.15 15 0.27 16 -0.15 17 0.14 18 -0.15 2 0.03 23 0.15 26 0.15 27 0.15 3 0.27 31 0.27 32 0.15 36 0.15 4 0.28 5 0.18 6 -0.14 7 -0.18 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 cation 1 2 cation 1 2 donor 5 2 7 8 12 13 rings 6 1 3 4 9 10 11 rings 6 3 4 5 6 7 8 rings 6 6 8 12 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 000462AB00000001 > <PUBCHEM_MMFF94_ENERGY> 41.3896 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.812 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18410849958676170723 10759866 29 18334018327736076748 10967382 1 17479452791240481733 11132069 177 18201716194026298835 11578080 2 18046030913748348060 11582403 64 14207821840536769742 11680611 10 18336829697580198918 12202030 40 15719691873725487714 12251169 10 18267298725428364562 12382932 28 18200873959344780691 12553582 1 18057321906333870567 13140716 1 18340208470931644859 13221675 6 18271533107815369407 13538477 17 18412263926054805676 13583140 156 17604443890117663937 14178342 30 18196364823494587787 14787075 74 17398120824843290094 15375462 189 18337393858798917299 15375462 478 18340756079220017870 15669948 3 18272936058930087207 16752209 62 18202563977773798303 16945 1 18202848764075296469 17349148 13 18198887142123481485 17492 89 18409168792275802155 17804303 29 17841715114983914590 1813 80 17679306269962704886 19930374 2 17541934295771949812 20510252 161 17918001567969777929 20525323 117 18130498661258175407 20559304 39 18412261748691132690 20715895 44 17975685096728452997 21197605 99 12861287626081331174 21249577 28 18412263964588139908 21267235 1 18339935886411077951 21486144 27 14908178689672675974 21501502 16 18410014333922947161 22112679 90 18412542106707139138 22149856 69 17483136860466137233 22445834 79 18334292033349089834 2255824 54 18113059337816959690 2334 1 18200041629353803517 23388829 49 18411130368163271470 23419403 2 17691633048669923356 23463225 33 18409448059580332284 23557571 272 17632858611652170379 23559900 14 17988651731558434334 23598291 2 18261683579817188596 2748010 2 16969713183132949885 34934 24 18057039335818219693 352729 6 18199191681233093141 4072396 5 18270397179871878219 4340502 62 17386296497063409339 4409770 3 16817977293388106678 474 4 17823989029091722404 58807428 26 17910114612408511251 6992083 37 18119803604296427090 7097593 13 18192986015909881082 7615 1 18408317783086029836 77492 1 18335422374072670966 90316 7 18265042531757861408 90525 40 18343305833952812087 9981440 41 17331688358944381428 > <PUBCHEM_SHAPE_MULTIPOLES> 360.47 6.08 2.54 1.22 0.61 0.24 0.14 -0.87 0.72 -0.02 0.24 0.8 -0.1 -2.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 802.003 > <PUBCHEM_SHAPE_VOLUME> 193.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3692: Agroclavine
