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Showing structure for CHEM011145: Trimethyl 1,2,4-Benzenetricarboxylate
17159 -OEChem-10091913053D 30 30 0 0 0 0 0 0 0999 V2000 1.8533 -2.0614 -0.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 2.3202 -0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 0.8211 -0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 -2.1249 1.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 0.5021 0.8016 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 -1.4490 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -0.5846 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 0.7573 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 0.0704 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 -0.9281 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.7556 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 1.4121 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -1.6504 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 1.1483 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 -0.2875 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -3.1095 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 2.8097 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 0.5982 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -1.9771 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 2.8107 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 2.2227 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -4.0135 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -2.7884 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -3.3257 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 2.0868 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1432 3.0118 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 3.7434 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 0.0196 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9788 1.5706 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8274 0.0823 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17159 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 11 6 18 10 17 13 7 14 16 4 19 15 9 5 2 3 8 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 0.63 14 0.63 15 0.63 16 0.28 17 0.28 18 0.28 19 0.15 2 -0.43 20 0.15 21 0.15 3 -0.43 4 -0.57 5 -0.57 6 -0.57 7 0.09 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000430700000001 > <PUBCHEM_MMFF94_ENERGY> 61.4483 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.3 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410008844986527865 10980938 120 18341610447194242123 11471102 20 18410006650326869805 11578080 2 16952234427501836982 116883 192 18197213638107766173 12346645 6 18343016683642521055 12553582 1 17976825289790350507 13140716 1 18265603476061672000 13380535 76 18263924500183339842 15196674 1 18336545031379555305 15442244 35 18197500619438369689 15502722 9 18412269453720076102 15536298 74 18342455907237924643 15906896 17 17614844441382720602 16945 1 18340779216208659584 18186145 218 18114462254518996671 20388580 30 18058738979137163406 20600515 1 17473519379852312440 20645476 183 17682408288279476332 20645477 70 18411133620007538967 20671657 53 18124034529055702879 20871998 22 18125436419492885482 20871999 31 17905336130062323079 21501502 16 18270403772177679393 21524375 3 18192427691841608264 221490 88 18409739451763591219 22182313 1 18192978332033715508 2255824 54 18336827494051310883 23366157 5 18187652362428423492 23402539 116 18198902711517800532 23419403 2 17533187831576895462 23557571 272 17697883566817429062 23559900 14 18341047411130874527 2748010 2 18050551955405893792 298252 57 18047471411735549728 3071541 250 18268718212003446468 3071541 37 18408326605007098980 34934 24 18341044203280616037 394222 165 18043521914413406736 42630746 31 18410007732858744193 449060 62 18411418440362995929 5104073 3 18262234529674436929 58051976 378 18408595963865334341 59755656 215 18412830175039125636 6138700 20 18410019806687131270 633830 44 18340488983704267372 7364860 26 18342176639879633390 81228 2 17333077629885810144 81539 233 18336263534917322404 8272917 22 18410013238643119661 9709674 26 18408887343490375155 9841814 1 18116429250176179146 9999458 23 18040431110081339810 > <PUBCHEM_SHAPE_MULTIPOLES> 335.22 7.68 3.11 0.83 9.34 0.72 0.04 -1.78 -0.96 -4.56 -0.69 -0.54 0.35 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 702.378 > <PUBCHEM_SHAPE_VOLUME> 191.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011145: Trimethyl 1,2,4-Benzenetricarboxylate
