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Showing structure for CHEM024345: Mukonine
5319913 -OEChem-09042102483D 32 34 0 0 0 0 0 0 0999 V2000 -0.5293 3.2271 -0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3056 -2.0032 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3047 -0.1428 0.5907 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 1.3834 -0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -0.3202 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 1.0589 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 -0.8235 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 0.2628 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 1.8772 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -0.9135 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 -0.1083 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 -2.1069 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 1.2662 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 0.1319 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -2.2538 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5511 -1.1494 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3057 -0.7158 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 4.0400 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 -2.7099 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 2.3192 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 -1.9852 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 -2.9780 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 1.8839 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 0.9917 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 -3.2411 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6296 -1.2848 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 3.7874 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 3.9215 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 5.0848 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 -2.7940 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -3.7141 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2993 -2.2011 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 14 2 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5319913 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.63 18 0.28 19 0.28 2 -0.43 20 0.27 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 0.03 6 -0.15 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 4 5 6 7 8 rings 6 5 6 9 10 11 13 rings 6 7 8 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00512CE900000001 > <PUBCHEM_MMFF94_ENERGY> 57.5906 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.7 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17980173337884972602 10411042 1 18410854382160455502 10616163 171 18267022752389532766 10618630 7 18408041792861735934 10967382 1 18265334100144678452 11045515 52 18186237325191787565 11578080 2 17702076188941977369 11806522 49 18335138713295476542 12032990 46 18409168826487035279 12403259 226 18340481184713284632 12553582 1 18410289224604354583 12788726 201 18189896418089079089 13140716 1 18411982425440251081 13583140 156 14045732699653118111 138480 1 15024148115292031725 13955234 65 17764592410410730899 14178342 30 18047739405031470842 14576447 43 18267301113251274831 14787075 74 18188211017551653402 14790565 3 17760656158293883756 15042514 8 18338801083442777241 15196674 1 18409729577459561446 15352361 1 18409728495386551535 16945 1 18266740169263462092 17492 89 18264768762311727882 19141452 34 18341897368590709507 200 152 18410851075193756783 20281475 54 18410576201502418391 20291156 8 18410292523244570567 20510252 161 18340485539477898024 20645477 70 17901656400421946687 21029758 11 18409726283477880873 21267235 1 18409177601089767018 21501502 16 18118408350221844724 221490 88 17974010849413934923 2255824 54 17978231883000041533 23184049 29 18265614282320408838 23402539 116 18411131437568222519 23557571 272 18270123405222955212 23558518 356 18117567223589368826 23559900 14 18339069390329658024 2748010 2 18338220626897092229 2871803 45 18260825977785363654 3091708 16 9208988788492150617 314194 84 18265338489675705699 3421961 26 18194682798832768027 34934 24 18409724050152948207 352729 6 17834672691135884429 46194498 28 17314782117525433503 5104073 3 18412261727110899546 54173680 148 18266176123935157196 7164475 11 18335143038459204876 7364860 26 18051693549049642873 81228 2 18116728325881493056 9709674 26 18335146345537121442 > <PUBCHEM_SHAPE_MULTIPOLES> 368.42 7.9 3.65 0.67 0.28 3.06 -0.02 -7.3 -0.2 2.03 -0.26 0.06 0.11 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 817.891 > <PUBCHEM_SHAPE_VOLUME> 199.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024345: Mukonine
