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Showing structure for CHEM028144: Bikojic acid
89014314 -OEChem-09042105533D 30 31 0 0 0 0 0 0 0999 V2000 1.2938 0.7827 0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 0.7827 -0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -2.3893 -1.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 -2.3893 1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 3.3015 0.6343 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 3.3014 -0.6343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -2.0096 -1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6401 -2.0095 1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 -0.3222 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -0.3223 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -1.2910 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4405 -1.2911 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 0.9178 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 0.9178 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -1.1654 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 -1.1655 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 0.0241 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 0.0242 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 2.1515 1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 2.1515 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 0.1355 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5734 0.1356 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 2.2217 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 2.1484 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 2.2217 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 2.1484 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -2.9351 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -2.9352 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 4.0761 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 4.0761 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 4 12 1 0 0 0 0 4 28 1 0 0 0 0 5 19 1 0 0 0 0 5 29 1 0 0 0 0 6 20 1 0 0 0 0 6 30 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 89014314 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 8 14 15 4 3 13 18 6 5 16 17 2 12 11 10 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.15 10 0.08 11 0.09 12 0.09 13 -0.06 14 -0.06 15 0.54 16 0.54 17 -0.14 18 -0.14 19 0.42 2 -0.15 20 0.42 21 0.15 22 0.15 27 0.45 28 0.45 29 0.4 3 -0.53 30 0.4 4 -0.53 5 -0.68 6 -0.68 7 -0.57 8 -0.57 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 6 1 9 11 13 15 17 rings 6 2 10 12 14 16 18 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> 6 > <PUBCHEM_CONFORMER_ID> 054E402A00000001 > <PUBCHEM_MMFF94_ENERGY> 38.9185 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.91 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17697890511389000952 10608611 8 18410852161593531809 10646746 165 18260825982106191528 10871710 139 16752965966508331284 1100329 8 16465861936765350864 12236239 1 15719112461183753158 12403259 226 18410859862469945507 13083527 12 16749601452258495627 13134695 92 17203320058224936848 13294875 104 17828464899950910730 13464514 151 17978791203526587285 13583140 156 17606927790005839776 14026960 21 18194960966299818144 14866123 147 16178481466060145874 15219456 202 18413109480455984290 15806764 133 18270698483974259228 16945 1 18129943356072364190 18186145 218 18341332176078524553 19049666 15 18337671918965254826 20510252 161 18335137631026891905 20600515 1 17315070206777775995 20645477 70 17846495872897606142 20681677 76 18411693292325725119 21639500 275 17704065235461675698 22182313 1 18343302574478712180 22182937 141 18340208475702034953 22802520 49 18340488872113991529 22943178 12 18410854360616572994 23175994 123 18057618576846527270 23402539 116 18119799455717202403 23526113 38 18125724491307351775 23557571 272 18114747135151506975 23559900 14 18260832583560986302 238 59 18128509674582656189 25 1 17977383837306795725 2748010 2 18411417323518219380 495365 180 17987215803241900872 6049 1 18410581681733033964 621550 34 18196656408855442027 6913067 236 17983556774869150803 7399639 24 18197775707350090955 77492 1 15769776853163964162 81228 2 17967823781588251083 84936 182 17469306051300228637 9709674 26 18411975854071612453 9862522 239 17982143902728321104 > <PUBCHEM_SHAPE_MULTIPOLES> 364.64 6.97 3.26 1.18 0 1.9 0 1.43 0 0 0 0 -0.16 2.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 782.977 > <PUBCHEM_SHAPE_VOLUME> 198.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028144: Bikojic acid
