PC-Compounds ::= { { id { id cid 70605290 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29 }, aid2 { 11, 14, 12, 16, 18, 28, 30, 58, 30, 31, 59, 31, 9, 15, 32, 33, 14, 19, 11, 12, 34, 35, 36, 37, 38, 39, 16, 17, 18, 20, 22, 40, 41, 21, 25, 42, 43, 23, 24, 44, 26, 45, 27, 46, 47, 48, 49, 27, 50, 26, 51, 52, 53, 54, 55, 56, 29, 30, 31, 57 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 28, ltop 3, lbottom 30, right 29, rtop 31, rbottom 57, parity same, type planar } }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -40565, 10, -4 }, { -14808, 10, -4 }, { 25189, 10, -4 }, { 12737, 10, -4 }, { 27793, 10, -4 }, { 66898, 10, -4 }, { 50222, 10, -4 }, { -28776, 10, -4 }, { -29511, 10, -4 }, { -38909, 10, -4 }, { -40255, 10, -4 }, { -26115, 10, -4 }, { 512, 10, -3 }, { -3536, 10, -3 }, { -14351, 10, -4 }, { -3663, 10, -4 }, { 2366, 10, -4 }, { 16473, 10, -4 }, { -24269, 10, -4 }, { -35967, 10, -4 }, { -1095, 10, -4 }, { -13645, 10, -4 }, { 19043, 10, -4 }, { -24876, 10, -4 }, { 11118, 10, -4 }, { -30725, 10, -4 }, { 10258, 10, -4 }, { 32003, 10, -4 }, { 4539, 10, -3 }, { 24335, 10, -4 }, { 53944, 10, -4 }, { -34764, 10, -4 }, { -3325, 10, -3 }, { -39003, 10, -4 }, { -47457, 10, -4 }, { -49651, 10, -4 }, { -31908, 10, -4 }, { -26567, 10, -4 }, { -25486, 10, -4 }, { -9783, 10, -4 }, { -827, 10, -3 }, { 3998, 10, -4 }, { -8153, 10, -4 }, { -19816, 10, -4 }, { -40717, 10, -4 }, { -7474, 10, -4 }, { -17644, 10, -4 }, { -19362, 10, -4 }, { -3259, 10, -4 }, { 27894, 10, -4 }, { -20838, 10, -4 }, { 9467, 10, -4 }, { 8733, 10, -4 }, { 21769, 10, -4 }, { -31267, 10, -4 }, { 12321, 10, -4 }, { 50454, 10, -4 }, { 7405, 10, -4 }, { 73042, 10, -4 } }, y { { -439, 10, -3 }, { -27329, 10, -4 }, { -1992, 10, -4 }, { 21777, 10, -4 }, { 28372, 10, -4 }, { 1642, 10, -4 }, { -12384, 10, -4 }, { 15367, 10, -4 }, { 16852, 10, -4 }, { -28218, 10, -4 }, { -16238, 10, -4 }, { -27672, 10, -4 }, { -14677, 10, -4 }, { 6936, 10, -4 }, { 16076, 10, -4 }, { -2098, 10, -3 }, { -1484, 10, -3 }, { -822, 10, -3 }, { 28313, 10, -4 }, { 8482, 10, -4 }, { -20825, 10, -4 }, { 14221, 10, -4 }, { -8063, 10, -4 }, { 29862, 10, -4 }, { -24899, 10, -4 }, { 19945, 10, -4 }, { -14366, 10, -4 }, { 8917, 10, -4 }, { 942, 10, -3 }, { 20691, 10, -4 }, { -1779, 10, -4 }, { 23334, 10, -4 }, { 5945, 10, -4 }, { -37345, 10, -4 }, { -2861, 10, -3 }, { -17027, 10, -4 }, { -16385, 10, -4 }, { -18866, 10, -4 }, { -36659, 10, -4 }, { 25736, 10, -4 }, { 8431, 10, -4 }, { -4809, 10, -4 }, { -1706, 10, -3 }, { 36239, 10, -4 }, { 1184, 10, -4 }, { -25858, 10, -4 }, { 4461, 10, -4 }, { 21986, 10, -4 }, { 14791, 10, -4 }, { -3448, 10, -4 }, { 38808, 10, -4 }, { -35055, 10, -4 }, { -24807, 10, -4 }, { -22612, 10, -4 }, { 21191, 10, -4 }, { -14349, 10, -4 }, { 18189, 10, -4 }, { 2946, 10, -3 }, { -5463, 10, -4 } }, z { { 342, 10, -4 }, { -591, 10, -4 }, { 7206, 10, -4 }, { 4358, 10, -4 }, { -11378, 10, -4 }, { 4058, 10, -4 }, { 10735, 10, -4 }, { -16666, 10, -4 }, { -1826, 10, -4 }, { -1075, 10, -4 }, { 818, 10, -3 }, { -9278, 10, -4 }, { 3621, 10, -4 }, { 6048, 10, -4 }, { -21851, 10, -4 }, { -5191, 10, -4 }, { 18314, 10, -4 }, { -1274, 10, -4 }, { 4148, 10, -4 }, { 19897, 10, -4 }, { -189, 10, -2 }, { -36925, 10, -4 }, { -14983, 10, -4 }, { 17998, 10, -4 }, { 25718, 10, -4 }, { 25873, 10, -4 }, { -23796, 10, -4 }, { 2244, 10, -4 }, { 1518, 10, -4 }, { -2545, 10, -4 }, { 6021, 10, -4 }, { -21267, 10, -4 }, { -20024, 10, -4 }, { 4993, 10, -4 }, { -7925, 10, -4 }, { 1377, 10, -3 }, { 15288, 10, -4 }, { -15809, 10, -4 }, { -15524, 10, -4 }, { -19418, 10, -4 }, { -16933, 10, -4 }, { 22461, 10, -4 }, { 2041, 10, -3 }, { -18, 10, -2 }, { 26385, 10, -4 }, { -26102, 10, -4 }, { -39856, 10, -4 }, { -42103, 10, -4 }, { -40331, 10, -4 }, { -19261, 10, -4 }, { 22646, 10, -4 }, { 21962, 10, -4 }, { 36402, 10, -4 }, { 2464, 10, -3 }, { 36649, 10, -4 }, { -3446, 10, -3 }, { -2419, 10, -4 }, { 1398, 10, -4 }, { 6889, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043559EA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 920949, 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 { 66101, 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 { "10165383 225 17477527151591576791", "11007060 377 17968092084201347840", "12104220 1 18273493456156076296", "12156800 1 17482598352379500109", "12166972 35 16806730783847466347", "12633257 1 18410584980394719249", "12786520 15 17465133477502958465", "128993 33 17842568344807389251", "13583140 156 17676767574126457464", "13965767 371 17900274000572259315", "14068700 675 17129855283031288287", "14117953 113 18411421679222251989", "14251751 93 18408598162946306994", "14713325 29 18059856202978186566", "15021287 119 17603304848153876724", "15484559 13 13678208714703317290", "21756936 100 17847055567444982624", "3493558 16 18272943695550887394", "35225 105 18126010605212862861", "392239 28 18270412697409585211", "460360 51 17751341916485693534", "469060 322 17604141631656544669", "6287921 2 18055946271258114869" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59688, 10, -2 }, { 939, 10, -2 }, { 386, 10, -2 }, { 273, 10, -2 }, { 1153, 10, -2 }, { 11, 10, -2 }, { 121, 10, -2 }, { -17, 10, -1 }, { -359, 10, -2 }, { -295, 10, -2 }, { -25, 10, -2 }, { -15, 10, -1 }, { -5, 10, -1 }, { -111, 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 { 1247988, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3365, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 88, 7, 46, 133, 77, 104, 67, 35, 76, 59, 58, 135, 49, 66, 16, 91, 93, 64, 13, 70, 101, 44, 121, 96, 23, 89, 97, 106, 118, 73, 111, 36, 143, 31, 92, 15, 146, 130, 137, 17, 124, 78, 80, 19, 25, 71, 45, 79, 139, 74, 30, 81, 9, 83, 131, 142, 63, 115, 5, 122, 43, 116, 144, 99, 68, 57, 110, 125, 1, 53, 117, 54, 123, 62, 127, 72, 40, 38, 65, 55, 114, 140, 105, 85, 107, 34, 61, 87, 28, 48, 12, 108, 18, 141, 90, 14, 20, 134, 32, 11, 60, 75, 145, 39, 98, 86, 29, 94, 100, 113, 103, 47, 102, 21, 42, 22, 51, 126, 41, 37, 27, 129, 3, 112, 119, 50, 136, 84, 52, 82, 4, 24, 56, 109, 8, 26, 120, 132, 33, 6, 128, 10, 95, 138, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "11 0.28", "12 0.28", "13 -0.14", "14 0.08", "16 0.08", "17 0.14", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "26 -0.15", "27 -0.15", "28 0.09", "29 -0.14", "3 -0.16", "30 0.71", "31 0.71", "4 -0.65", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.5", "59 0.5", "6 -0.65", "7 -0.57", "8 0.14", "9 -0.14" } }, { 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 { 13, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 4 5 30 anion", "3 6 7 31 anion", "6 13 16 18 21 23 27 rings", "6 9 14 19 20 24 26 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }