PC-Compounds ::= { { id { id cid 70481724 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18 }, aid2 { 7, 10, 12, 16, 16, 5, 6, 19, 20, 7, 8, 11, 21, 22, 9, 13, 23, 12, 24, 14, 25, 26, 27, 28, 29, 13, 30, 15, 31, 32, 33, 34, 35, 17, 18, 36, 37, 38 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 18183, 10, -4 }, { -27014, 10, -4 }, { -30959, 10, -4 }, { 2657, 10, -3 }, { 12431, 10, -4 }, { 35409, 10, -4 }, { 8853, 10, -4 }, { 2753, 10, -4 }, { -4404, 10, -4 }, { 1613, 10, -3 }, { 49862, 10, -4 }, { -14082, 10, -4 }, { -10503, 10, -4 }, { 29651, 10, -4 }, { 28256, 10, -4 }, { -34772, 10, -4 }, { -48491, 10, -4 }, { -57875, 10, -4 }, { 30625, 10, -4 }, { 26966, 10, -4 }, { 31538, 10, -4 }, { 35144, 10, -4 }, { 5388, 10, -4 }, { -7263, 10, -4 }, { 10079, 10, -4 }, { 10806, 10, -4 }, { 5415, 10, -3 }, { 50605, 10, -4 }, { 55909, 10, -4 }, { -17991, 10, -4 }, { 35842, 10, -4 }, { 34997, 10, -4 }, { 38118, 10, -4 }, { 23306, 10, -4 }, { 22404, 10, -4 }, { -50761, 10, -4 }, { -6794, 10, -3 }, { -55886, 10, -4 } }, y { { 8972, 10, -4 }, { -6103, 10, -4 }, { 5052, 10, -4 }, { -14085, 10, -4 }, { -11848, 10, -4 }, { -18874, 10, -4 }, { -41, 10, -3 }, { -21354, 10, -4 }, { 1522, 10, -4 }, { 22161, 10, -4 }, { -20808, 10, -4 }, { -7983, 10, -4 }, { -19421, 10, -4 }, { 28869, 10, -4 }, { 42952, 10, -4 }, { 807, 10, -4 }, { 2139, 10, -4 }, { 8412, 10, -4 }, { -4818, 10, -4 }, { -21433, 10, -4 }, { -2835, 10, -3 }, { -11686, 10, -4 }, { -30329, 10, -4 }, { 10362, 10, -4 }, { 27785, 10, -4 }, { 2187, 10, -3 }, { -11414, 10, -4 }, { -28251, 10, -4 }, { -24266, 10, -4 }, { -2687, 10, -3 }, { 22841, 10, -4 }, { 29109, 10, -4 }, { 47538, 10, -4 }, { 42883, 10, -4 }, { 49245, 10, -4 }, { -2032, 10, -4 }, { 9391, 10, -4 }, { 12678, 10, -4 } }, z { { -7067, 10, -4 }, { -8249, 10, -4 }, { 11936, 10, -4 }, { 7564, 10, -4 }, { 3322, 10, -4 }, { -403, 10, -3 }, { -3817, 10, -4 }, { 6571, 10, -4 }, { -7704, 10, -4 }, { -2038, 10, -4 }, { 278, 10, -4 }, { -4452, 10, -4 }, { 2687, 10, -4 }, { -165, 10, -4 }, { 533, 10, -3 }, { 1137, 10, -4 }, { -4224, 10, -4 }, { 2921, 10, -4 }, { 11827, 10, -4 }, { 1571, 10, -3 }, { -7976, 10, -4 }, { -12303, 10, -4 }, { 12104, 10, -4 }, { -13349, 10, -4 }, { -924, 10, -3 }, { 7559, 10, -4 }, { 3912, 10, -4 }, { 8269, 10, -4 }, { -8164, 10, -4 }, { 5241, 10, -4 }, { 6589, 10, -4 }, { -9736, 10, -4 }, { 6558, 10, -4 }, { 15093, 10, -4 }, { -145, 10, -3 }, { -13968, 10, -4 }, { -1011, 10, -4 }, { 12691, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433773C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 476247, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30447, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 17604153623484926931", "10756046 70 18060126665748019006", "11680986 33 18188777274218799850", "12166972 35 18202279161307295817", "12173636 292 17401764623942847852", "12236239 1 18130221567491160271", "12403259 415 17822005390198625405", "12616971 3 18272933813448018861", "12617007 42 18201164252395960246", "12788726 201 18118973477966973418", "12930653 34 17904202872976709254", "13140716 1 18260543476095230715", "13464514 151 18267873954893829556", "13590594 115 18267029357875284368", "13899415 154 18335713684872863342", "14123255 52 18266176326041603049", "14178342 30 17754457081507096398", "14466204 15 18120933902176187689", "14739800 52 17488732505996685664", "14849402 71 18409176527369204480", "14955137 171 18338242552768623610", "15042514 8 16533136222074633522", "15295992 7 18261122880458415459", "15475509 35 16660634129504062993", "15475509 8 17914075113315696950", "15527383 91 18260269607705535047", "16945 1 18188757371245677406", "1813 80 18128544764950878054", "18785283 64 18188772880899811572", "192875 21 18272937081369836513", "20671657 1 18410858801839552062", "20832881 197 18334860463807452770", "21029758 11 18337107861411469974", "21041028 32 18340201869709861796", "21304253 13 18341608162667494120", "21452121 103 18409160038984201065", "21709351 56 18340195298931690479", "22182313 1 17604969503513959564", "23352939 185 18271249331469294312", "23557571 272 13686301257906784875", "23559900 14 18341610434320253602", "266924 87 17619342547462349462", "2748010 2 17896600772325946622", "3071541 12 18338516451791652588", "350125 39 18261957340832701901", "352729 6 16889768264103374446", "474 4 18339072800074631905", "5104073 3 18333737944556675139", "5895379 119 17345210903770458473", "67856867 119 18272363217756738097", "69474 34 18336537249352274946", "7364860 26 18411417354089334172", "84936 182 18200029697766331112", "9971528 1 18271519810881658770", "9981440 41 17836074946645119008", "9999458 23 18333731299651768207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 952, 10, -2 }, { 374, 10, -2 }, { 88, 10, -2 }, { 1002, 10, -2 }, { 472, 10, -2 }, { -5, 10, -2 }, { 64, 10, -2 }, { -44, 10, -2 }, { -667, 10, -2 }, { -71, 10, -2 }, { 15, 10, -2 }, { -2, 10, -2 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 710888, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2056, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 63, 54, 29, 19, 45, 31, 58, 21, 28, 44, 48, 61, 5, 22, 15, 53, 27, 42, 23, 13, 36, 66, 24, 43, 64, 35, 65, 51, 39, 40, 10, 41, 34, 56, 11, 20, 26, 62, 4, 38, 47, 6, 18, 55, 14, 52, 59, 49, 2, 37, 8, 16, 12, 25, 17, 46, 33, 30, 32, 50, 7, 60, 9, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 0.28", "12 0.08", "13 -0.15", "16 0.71", "17 -0.14", "18 -0.3", "2 -0.23", "23 0.15", "24 0.15", "3 -0.57", "30 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.14", "5 -0.14", "7 0.08", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 11 hydrophobe", "1 15 hydrophobe", "1 18 hydrophobe", "1 3 acceptor", "6 5 7 8 9 12 13 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }