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Showing structure for CHEM029545: Epoxyguaiene
78384887 -OEChem-03232319253D 40 42 0 1 0 0 0 0 0999 V2000 1.5141 0.0842 1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 0.7137 0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5878 -0.3727 0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1625 2.0439 0.1529 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6791 0.2533 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -1.7978 0.0689 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8101 0.4819 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 1.7486 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 -0.0687 -0.2737 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0819 -1.9181 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 -1.5613 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 2.5755 -1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -2.7064 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 0.1489 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 -0.5367 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 0.9119 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 2.7943 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 0.1194 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -0.1702 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 -2.1700 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 1.4349 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.2040 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2615 1.9165 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 2.3810 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 0.4755 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 -2.9592 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 -1.3091 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 -1.8989 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -2.1651 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 1.8629 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 3.5107 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 2.7854 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -2.6038 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -3.7570 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 -2.4675 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 -1.6247 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 -0.2149 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7129 -0.3047 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 1.0625 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3567 1.4046 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 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 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 9 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 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 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 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 78384887 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 45 43 3 42 12 39 21 27 24 14 20 40 23 26 16 37 30 44 25 28 32 29 15 48 41 4 18 31 46 11 8 13 19 36 35 22 17 6 33 34 1 7 5 47 38 9 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.3 14 -0.28 15 0.14 16 -0.3 2 -0.04 3 -0.04 39 0.15 4 0.09 40 0.15 5 0.09 6 0.09 7 0.09 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 6 1 2 3 4 5 8 rings 7 2 3 6 7 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 04AC0EF700000002 > <PUBCHEM_MMFF94_ENERGY> 38.0004 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.287 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18339929328037831620 104564 63 17841159852573072908 10980938 120 18335983155104628445 11578080 2 17414404257053994177 116883 192 17907292157148529821 12138202 78 18337669689882483516 12326174 3 18113892771471821664 12423570 1 18193811830761965504 12654215 9 18338228276186126797 13140716 1 18198059394250738080 13380535 21 18340777047414004115 13571099 22 18271237219255441383 14181834 199 18130217173206710943 14817 1 16330708357051057736 15219456 202 18334299751748082131 15775835 57 18268154342916708197 16945 1 18272366481657414264 17357779 13 17767105524002368119 17990270 104 18407759231421829747 18186145 218 18129673026546427020 20339313 130 18340213972695333315 20511035 2 18131058376816808454 20645477 70 18411694353784254807 21029758 27 18196384623478471070 21041028 32 18055370049824230561 21130352 189 18265609888368651839 21501502 16 18342454885236785439 21524375 3 18049723211063717050 22182313 1 18051957144483428934 22802520 49 18190460459117459653 2334 1 17908982458538538256 23419403 2 17338393863116460874 23557571 272 17458632228920035533 25 1 18336833077613881332 2748010 2 17909254798394175446 276578 36 18059589026089613507 298252 57 18191592067273105144 3060560 45 18411135878553643004 430814 3 18195246839153897063 528886 8 18339359781267942160 63268167 104 18342459227084231187 7364860 26 18413669110584120232 81228 2 17333098520422309955 8272917 22 18270971154921997639 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 5 2.69 1.14 4.63 0.27 0.16 -0.26 -0.04 -1.96 -0.79 0.25 -0.08 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 674.378 > <PUBCHEM_SHAPE_VOLUME> 186.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029545: Epoxyguaiene
