PC-Compounds ::= { { id { id cid 24011717 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 8, 38, 11, 17, 53, 24, 59, 24, 7, 10, 11, 26, 8, 13, 27, 9, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 15, 35, 16, 36, 37, 17, 39, 19, 40, 41, 18, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 24, 51, 52, 23, 49, 50, 25, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 10, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 13, below 27, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 18, bottom 15, below 42, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 7, lbottom 35, right 15, rtop 39, rbottom 17, parity opposite, 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 { { -50083, 10, -4 }, { -51527, 10, -4 }, { 5177, 10, -4 }, { 47086, 10, -4 }, { 34225, 10, -4 }, { -34772, 10, -4 }, { -30016, 10, -4 }, { -42938, 10, -4 }, { -51186, 10, -4 }, { -24358, 10, -4 }, { -4642, 10, -3 }, { -12988, 10, -4 }, { -19815, 10, -4 }, { -2346, 10, -4 }, { -7664, 10, -4 }, { 9259, 10, -4 }, { 2519, 10, -4 }, { 1586, 10, -3 }, { 17356, 10, -4 }, { 26016, 10, -4 }, { 29124, 10, -4 }, { 39052, 10, -4 }, { 49485, 10, -4 }, { 36785, 10, -4 }, { 62169, 10, -4 }, { -39108, 10, -4 }, { -2598, 10, -3 }, { -41005, 10, -4 }, { -6194, 10, -3 }, { -48689, 10, -4 }, { -29137, 10, -4 }, { -20399, 10, -4 }, { -17034, 10, -4 }, { -8377, 10, -4 }, { -22533, 10, -4 }, { 1654, 10, -4 }, { -6981, 10, -4 }, { -58294, 10, -4 }, { -485, 10, -3 }, { 5333, 10, -4 }, { 16035, 10, -4 }, { -1329, 10, -4 }, { 20313, 10, -4 }, { 14013, 10, -4 }, { 21067, 10, -4 }, { 10841, 10, -4 }, { 28356, 10, -4 }, { 21526, 10, -4 }, { 36779, 10, -4 }, { 43297, 10, -4 }, { 36033, 10, -4 }, { 25453, 10, -4 }, { -3171, 10, -4 }, { 5196, 10, -3 }, { 45363, 10, -4 }, { 66695, 10, -4 }, { 60063, 10, -4 }, { 69501, 10, -4 }, { 52088, 10, -4 } }, y { { -1068, 10, -4 }, { -675, 10, -4 }, { 30758, 10, -4 }, { -34834, 10, -4 }, { -1617, 10, -3 }, { -718, 10, -3 }, { 1428, 10, -4 }, { 7981, 10, -4 }, { 11283, 10, -4 }, { -1036, 10, -3 }, { 946, 10, -4 }, { -18878, 10, -4 }, { 11896, 10, -4 }, { -21723, 10, -4 }, { 12574, 10, -4 }, { -30299, 10, -4 }, { 2309, 10, -3 }, { 17167, 10, -4 }, { -24326, 10, -4 }, { 27808, 10, -4 }, { -33059, 10, -4 }, { 21911, 10, -4 }, { 32493, 10, -4 }, { -26889, 10, -4 }, { 26127, 10, -4 }, { -16507, 10, -4 }, { -5291, 10, -4 }, { 16971, 10, -4 }, { 10262, 10, -4 }, { 21181, 10, -4 }, { -15856, 10, -4 }, { -1189, 10, -4 }, { -28367, 10, -4 }, { -13831, 10, -4 }, { 19295, 10, -4 }, { -12239, 10, -4 }, { -26849, 10, -4 }, { 3364, 10, -4 }, { 5263, 10, -4 }, { -40068, 10, -4 }, { -32224, 10, -4 }, { 29963, 10, -4 }, { 11155, 10, -4 }, { 1042, 10, -3 }, { -14437, 10, -4 }, { -2273, 10, -3 }, { 3425, 10, -3 }, { 3424, 10, -3 }, { 15865, 10, -4 }, { 15083, 10, -4 }, { -34397, 10, -4 }, { -42866, 10, -4 }, { 34927, 10, -4 }, { 38439, 10, -4 }, { 39363, 10, -4 }, { 19419, 10, -4 }, { 2036, 10, -3 }, { 33854, 10, -4 }, { -30906, 10, -4 } }, z { { 21352, 10, -4 }, { -20437, 10, -4 }, { 18408, 10, -4 }, { 16797, 10, -4 }, { 18174, 10, -4 }, { -4105, 10, -4 }, { 7813, 10, -4 }, { 12959, 10, -4 }, { 507, 10, -4 }, { -1469, 10, -3 }, { -9422, 10, -4 }, { -9012, 10, -4 }, { 4429, 10, -4 }, { -19629, 10, -4 }, { 1006, 10, -3 }, { -14488, 10, -4 }, { 6647, 10, -4 }, { 1904, 10, -4 }, { -2946, 10, -4 }, { -2359, 10, -4 }, { 1388, 10, -4 }, { -7842, 10, -4 }, { -11449, 10, -4 }, { 12871, 10, -4 }, { -16931, 10, -4 }, { -245, 10, -4 }, { 15505, 10, -4 }, { 1892, 10, -3 }, { 2139, 10, -4 }, { -3422, 10, -4 }, { -22906, 10, -4 }, { -1922, 10, -3 }, { -5283, 10, -4 }, { -503, 10, -4 }, { -3067, 10, -4 }, { -23423, 10, -4 }, { -28146, 10, -4 }, { 24093, 10, -4 }, { 17601, 10, -4 }, { -11394, 10, -4 }, { -22901, 10, -4 }, { -98, 10, -3 }, { 9939, 10, -4 }, { -655, 10, -3 }, { -5913, 10, -4 }, { 5723, 10, -4 }, { 6204, 10, -4 }, { -10028, 10, -4 }, { -16711, 10, -4 }, { -375, 10, -4 }, { -7005, 10, -4 }, { 4605, 10, -4 }, { 21159, 10, -4 }, { -2581, 10, -4 }, { -18927, 10, -4 }, { -9558, 10, -4 }, { -25994, 10, -4 }, { -19447, 10, -4 }, { 24265, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "016E63C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 214431, 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 { 66031, 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 { "10190108 129 17831310763047471051", "10369192 42 17242182464080996724", "11135926 11 18335422400280688312", "12553582 1 18128828447334965719", "13941206 138 18119811571755985086", "14840074 17 18343011169442739402", "15463212 79 17906728459802434997", "16120349 306 18271518818854912280", "20642791 178 18200591394111047311", "21360443 120 18261680389205133404", "21421861 104 18197800820008462449", "3187 122 17907576926264559450", "474144 1 18411695483291834834", "5282940 2 18411416250219701958", "57091435 65 18412267220679843442", "7064713 232 17345459406314762795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1225, 10, -2 }, { 498, 10, -2 }, { 202, 10, -2 }, { 133, 10, -2 }, { 22, 10, -1 }, { -11, 10, -2 }, { -579, 10, -2 }, { 169, 10, -2 }, { 972, 10, -2 }, { -3, 10, -1 }, { 3, 10, -2 }, { 6, 10, -1 }, { -427, 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 { 944723, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 293, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 36, 68, 66, 23, 5, 20, 53, 92, 33, 77, 24, 25, 9, 37, 51, 34, 64, 48, 74, 88, 54, 65, 10, 70, 59, 86, 71, 69, 26, 63, 4, 83, 19, 87, 39, 72, 46, 35, 17, 56, 14, 12, 18, 31, 21, 82, 55, 81, 22, 6, 80, 89, 67, 61, 73, 75, 79, 29, 45, 27, 8, 58, 91, 40, 85, 52, 32, 44, 62, 84, 13, 38, 42, 28, 78, 16, 50, 76, 41, 30, 60, 11, 15, 49, 7, 43, 57, 47, 2, 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 -0.68", "11 0.45", "13 -0.29", "15 -0.29", "17 0.42", "2 -0.57", "21 0.06", "24 0.66", "3 -0.68", "35 0.15", "38 0.4", "39 0.15", "4 -0.65", "5 -0.57", "53 0.4", "59 0.5", "6 0.06", "7 0.14", "8 0.28", "9 0.06" } }, { 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 { 138, 10, -1 } }, { 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 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 12 14 hydrophobe", "3 16 19 21 hydrophobe", "3 4 5 24 anion", "4 18 20 22 23 hydrophobe", "5 6 7 8 9 11 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }