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Showing structure for CHEM024364: Platydesminium
5319758 -OEChem-09042102503D 40 42 0 1 0 0 0 0 0999 V2000 -1.6875 -1.2306 0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 0.0163 -1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 2.6144 0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 -1.4845 -0.0016 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4726 -0.1011 0.6108 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6856 1.1924 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -0.1170 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 0.6275 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -0.7404 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 1.2599 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 1.0460 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5386 -1.4493 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 -0.9329 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 0.4770 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -2.9314 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -1.7359 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3464 1.0406 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 -1.1525 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 0.2294 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 3.3724 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -0.2355 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 1.9116 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 1.6674 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 2.0152 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6824 1.0099 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8568 1.0223 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 -2.2869 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5172 -1.4545 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 -1.6451 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4824 0.0172 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 -3.2399 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 -3.4295 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5405 -3.2114 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0206 -2.8145 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4939 2.1130 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 -1.7754 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 0.6773 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 4.4286 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 3.2440 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 3.0805 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 30 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 9 2 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M CHG 1 4 1 M END > <PUBCHEM_COMPOUND_CID> 5319758 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 10 6 5 3 7 2 8 9 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.36 10 0.08 13 0.36 15 0.49 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.28 3 -0.36 30 0.4 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.21 5 0.28 6 0.14 7 0.28 8 -0.14 9 0.44 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 2 donor 1 3 acceptor 3 7 11 12 hydrophobe 5 1 5 6 8 9 rings 6 13 14 16 17 18 19 rings 6 4 8 9 10 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00512C4E00000001 > <PUBCHEM_MMFF94_ENERGY> 82.5862 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.657 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18202842154358069623 10967382 1 18411420613853662082 11471102 20 18411416206773935755 11680986 33 18266462203295923728 11806522 49 18342176682565653235 12011746 2 18411986862447312526 12236239 1 17704072885020034251 12403259 226 18335134341055549613 13134695 92 18060412538534376521 13140716 1 17906733957534049944 13583140 156 17313932143317907675 13862211 1 18411696569797754642 14251717 144 18412261735558304478 14790565 3 18337964492539144924 15042514 8 16392117687496058651 15196674 1 18412265034056238675 15536298 74 18273495671804630682 15848700 24 18412823577842647708 15848702 151 17703518675109094630 1601671 61 18409168800865080424 16945 1 18267311022114716800 17357779 13 18262222353120561445 18186145 218 18187357732067092563 18785283 64 18043545016836769293 193761 8 17834961145734852138 19591789 44 18411700946179512158 200 152 18060415807489187651 20028762 73 18059291088546527559 20645477 70 18411420579267440630 20739085 24 18194144969726544272 21029758 11 18342455932760153072 21267235 1 18341060644204714354 21421861 104 17682965392328617074 21709351 56 18410287039045769391 221357 26 18336251372192802989 221490 88 18192156103721532995 2334 1 17258781950054553578 23402539 116 18343578517210530534 23402655 69 18271804580018962861 23419403 2 15541979016488195242 23463225 33 18410296882957882586 23559900 14 18271806869764149952 25 1 18335136475432834011 2748010 2 18411139113170223752 2871803 45 18338234856339755230 3060560 45 18413102870606869502 3071541 158 18334295404793117084 335352 9 18339644438841741183 34934 24 18410569630819666570 350125 39 18121226630162230195 3886686 26 16893111333977511850 4072396 5 18263628598617431370 5104073 3 18412827984257652179 537710 114 18410581686534416476 6443956 14 18411985736696986460 69090 78 18272367585733430758 7364860 26 18268431420000239384 7495541 125 17895485824801428171 9709674 26 18263648531713697715 9981440 41 17404571668138004665 > <PUBCHEM_SHAPE_MULTIPOLES> 389 8.44 2.79 0.77 4.08 0.98 0.14 -1.47 0.28 -1.13 0.4 0.35 0.14 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 851.34 > <PUBCHEM_SHAPE_VOLUME> 214 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024364: Platydesminium
