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Showing structure for CHEM008172: Phantolide
47167 -OEChem-10091909253D 42 43 0 1 0 0 0 0 0999 V2000 4.3213 0.0570 -0.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -0.3082 0.4353 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0691 1.1079 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -1.3806 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.8147 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 -0.5617 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -0.5624 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 1.6563 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 2.1255 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -1.9430 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -2.5485 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 1.7337 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 -1.0297 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 1.2650 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 -0.1089 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 2.2589 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -0.6078 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 -1.9681 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -0.3604 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7547 0.1901 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1622 -0.5351 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4234 -1.5427 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 1.8489 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 0.9757 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 2.6061 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 2.2361 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 3.1165 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 1.8206 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 -2.6208 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 -1.1594 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 -2.5162 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -3.0568 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 -2.2059 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -3.2964 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 2.7985 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 -2.0975 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 3.2638 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 2.0220 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 2.3219 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 -2.7439 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 -2.1783 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 -1.9585 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 47167 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 5 3 7 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.57 12 -0.15 13 -0.15 14 -0.14 15 0.09 16 0.14 17 0.42 18 0.06 3 0.14 35 0.15 36 0.15 4 0.14 5 -0.14 6 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 3 3 8 9 hydrophobe 3 4 10 11 hydrophobe 5 2 3 4 5 6 rings 6 5 6 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000B83F00000001 > <PUBCHEM_MMFF94_ENERGY> 70.9719 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.448 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18337944576479874650 10608611 8 18409444821317825156 10616163 171 18341056302029811958 10967382 1 18338236067362199208 11680986 33 18265616665710851049 12251169 10 18413108364059672098 12403814 3 17894919490171463725 12553582 1 18409726232233984306 13024252 1 16443068296560195523 13140716 1 18411981360457218888 13221675 6 18408324384498444466 13581323 91 18410576171300367318 14115302 16 17895765104876095487 14144814 61 18410856521317406466 14223421 5 18193273216040768408 15196674 1 18338235968720291728 15309172 13 18265060119748996337 15442244 35 18339644443268492688 15536298 74 18271527602084209072 16752209 62 18336246973818879907 16945 1 18130499747663264117 17804303 29 18411989026878766380 18186145 218 18339927009051176644 200 152 18130496484068420093 20510252 161 18272371957967882105 21267235 1 18411147930617139882 21501502 16 18340770433106040672 21524375 3 18268149747681561481 2334 1 18339359798521683776 23366157 5 18040714818705139296 23402539 116 18131623466248953613 23419403 2 16323636156342827213 23463225 33 18410294696692889308 23559900 14 18411131481061071520 238 59 16236983279970471525 25 1 17829878850878248301 2748010 2 18340484581715995484 335352 9 18194402182538338916 34934 24 18198338666014902377 350125 39 18409736127706849977 5104073 3 18411420613452690897 58051976 100 18411704321954956022 69090 78 18343016705465595151 7364860 26 18270399516112989296 74978 22 18410290302894041656 81228 2 18263917916341431449 8809292 202 18334861666029128122 90525 40 18272373044430928039 9709674 26 18412832390968268374 > <PUBCHEM_SHAPE_MULTIPOLES> 364.56 6.51 2.7 0.99 3.95 0.05 0.13 0.65 0.13 -0.25 -0.29 -0.62 0.08 -0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.293 > <PUBCHEM_SHAPE_VOLUME> 209.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008172: Phantolide
