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Showing structure for CHEM030225: Apotrichothecene
131752009 -OEChem-03252309423D 41 43 0 1 0 0 0 0 0999 V2000 0.2342 1.1506 -0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 2.8775 0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 -0.8629 0.3238 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4421 -0.9920 0.0958 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3913 0.6353 -0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6651 0.0698 -0.9981 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9522 -1.6147 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 0.6557 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -0.7389 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 -0.6046 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -1.3285 1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 -2.3982 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 1.5678 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 0.6272 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -0.3919 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 0.4053 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 0.9425 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 -0.3231 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -1.6939 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -2.6291 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 0.8734 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 1.3977 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 -0.8316 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7259 -0.9896 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 0.3243 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -1.3720 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -2.3824 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 -0.7542 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -1.2331 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 -2.7017 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -2.4564 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -3.1482 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 1.2701 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 1.6105 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 1.2285 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 0.1236 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 -1.3583 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 3.4534 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 0.1218 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5222 1.4981 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6632 1.6199 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752009 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 1 5 18 17 14 19 13 15 7 8 20 21 3 4 16 11 9 10 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.56 13 0.28 14 -0.29 15 0.14 16 -0.28 17 0.14 2 -0.68 35 0.15 38 0.4 5 0.28 6 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 2 donor 5 1 3 4 5 6 rings 5 3 5 7 8 9 rings 6 4 6 10 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 07DA604900000002 > <PUBCHEM_MMFF94_ENERGY> 60.7885 > <PUBCHEM_FEATURE_SELFOVERLAP> 31.041 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 16878238467035549698 10948715 1 18196925789273000736 12423570 1 17973756797586845550 12654215 9 18335703806221034452 13134695 92 18271523083456743580 13380536 243 18341900653623590615 13380536 305 18342735200160369335 13538477 17 16081087108138187825 14648413 74 18271807990101572644 14817 1 16664594798194664474 14993402 34 18059300867864325894 15219456 202 18260278463759307278 15309172 13 18338246985433095527 15490181 7 18262791981726742571 15775835 57 18259988162814876239 16945 1 18272386277467668930 18186145 218 18273208686685695885 18981168 100 17844808285541293354 20233049 118 18335984147331783724 20511035 2 17172609542555813687 21501502 16 18267860777828566510 21524375 3 17764579211644349464 22344851 12 18261961756053547234 22892500 29 18412261722921465549 23175994 123 18269565948696352590 23402539 116 17844533206314322142 23419403 2 16961887048208286602 23493267 7 16226058777128035553 25 1 18265057942311171495 2748010 2 18263368164426813335 276578 36 17603587395986044987 3060560 45 18271519802191471967 3286 77 18116979027812802795 495365 180 18338780253015227285 528886 8 18343588421363079534 5337951 7 18343582949595570588 53812653 166 18186239528240562352 549884 4 18413108346610926916 63268167 104 18340780281365758802 7364860 26 18273492394702535084 74978 22 18202003252318147439 77492 1 16916795041429084819 81228 2 17828765384759250531 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 5.17 2.09 1.39 4.07 0.38 -0.34 1.2 0.85 -1.03 -0.33 -0.32 -0.08 0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 719.327 > <PUBCHEM_SHAPE_VOLUME> 191.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030225: Apotrichothecene
