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Showing structure for CDB000447 (Cannabiripsol)
192007 -OEChem-12282220103D 57 59 0 1 0 0 0 0 0999 V2000 -0.1767 2.1407 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 -1.5372 -1.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 -1.2059 1.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 -2.6100 0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 1.1620 -0.2481 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8313 -0.1522 0.3248 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6983 -1.3684 -0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4792 2.3581 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -1.1876 0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8686 1.3423 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 0.1530 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 -0.2543 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 0.8857 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 3.6431 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 2.6530 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 -2.3431 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -1.4684 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 0.7973 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 -0.4211 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 -1.5529 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 -0.5080 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -0.2509 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 -0.2839 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1692 0.0009 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6349 0.0079 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 1.0634 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8567 -0.0979 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -2.2899 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3035 2.2405 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 1.4911 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7472 0.3116 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8487 0.1413 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 4.0044 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 4.4462 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 3.4815 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 3.4934 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2469 2.9082 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 1.8110 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6516 -3.3069 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0638 -2.2699 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1342 -2.3578 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 -2.4412 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 -0.4314 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 1.6909 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -2.4977 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 -1.4959 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 0.2060 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -3.3288 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 -0.9995 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 0.7260 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5024 -1.2656 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4392 0.4614 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0118 -0.7574 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 0.9725 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8314 0.7798 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2669 0.2118 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9315 -0.9602 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 42 1 0 0 0 0 3 9 1 0 0 0 0 3 43 1 0 0 0 0 4 17 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 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 16 41 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 192007 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 5 8 6 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.36 12 -0.14 13 0.08 17 0.08 18 -0.15 19 -0.14 2 -0.68 20 -0.15 21 0.14 3 -0.68 4 -0.53 42 0.4 43 0.4 44 0.15 45 0.15 48 0.45 6 0.14 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 donor 3 8 14 15 hydrophobe 4 21 22 23 24 hydrophobe 6 1 5 6 8 12 13 rings 6 12 13 17 18 19 20 rings 6 5 6 7 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0002EE0700000001 > <PUBCHEM_MMFF94_ENERGY> 77.2408 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.94 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18343012321211198232 10319926 262 18268133277051681162 10411042 1 18265895955240655127 10675989 125 16825020738368267060 10967382 1 18049730903999101133 11315181 36 17603871122111070636 12166972 35 17530968033569736156 12236239 1 17603305956060110702 12403260 363 18261116283526052148 12596602 18 17531247292617660816 12838862 33 18337097983219031629 13073987 5 18337105671537532642 13140716 1 18192438695495274466 13403585 85 18413668007236597448 13540713 4 18126576613272364358 13631057 29 18411697686035038225 13862211 1 18335703892010006814 13914758 101 16515675607657092388 14251764 18 18040999566736670782 15183329 4 8286210457321952076 16087824 20 18338234848826649893 16945 1 18262520265601537181 17349148 13 17894639149398103734 18336668 15 18187365454049480876 18927931 339 18411141333156847079 21236236 1 18411699855594922436 21267235 1 18337964471227306127 21792934 111 18411699915672152601 23402539 116 18410572902946598750 23557571 272 18273222984199262382 23559900 14 18341324544017221736 23576562 1 12103547685047985578 283562 15 18410012100561195419 335352 9 18409730673604325397 3383291 50 18113901606679317570 34934 24 18263643974979807929 350125 39 18411983581251125364 392239 28 18343028791419398000 4015057 19 13551768390718101278 469060 322 18336565849006944393 5104073 3 18267871571498230066 67856867 119 18261116318002004092 7226269 152 18334009514853679210 9981440 41 18187652349322424546 > <PUBCHEM_SHAPE_MULTIPOLES> 491.01 14.73 2.92 1.06 36.78 1.81 0.18 -3.71 3.39 -4.23 0.06 -0.15 0.09 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1030.775 > <PUBCHEM_SHAPE_VOLUME> 277 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000447 (Cannabiripsol)
