PC-Compounds ::= { { id { id cid 693422 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 3, 4, 5, 15, 14, 40, 8, 25, 7, 10, 11, 23, 8, 9, 12, 14, 24, 26, 27, 28, 29, 30, 31, 13, 32, 14, 16, 17, 18, 33, 34, 35, 20, 36, 21, 37, 20, 21, 22, 38, 39, 41, 42, 43 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, 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, 39, 40, 41, 42, 43 }, conformers { { x { { 10223, 10, -4 }, { -37713, 10, -4 }, { 1941, 10, -3 }, { 5489, 10, -4 }, { -3262, 10, -4 }, { -4583, 10, -4 }, { -12859, 10, -4 }, { -12103, 10, -4 }, { -21496, 10, -4 }, { -13185, 10, -4 }, { 5205, 10, -4 }, { -19884, 10, -4 }, { -28522, 10, -4 }, { -29328, 10, -4 }, { 17795, 10, -4 }, { -36829, 10, -4 }, { 27613, 10, -4 }, { 14026, 10, -4 }, { 29894, 10, -4 }, { 33663, 10, -4 }, { 20076, 10, -4 }, { 3637, 10, -3 }, { 1777, 10, -4 }, { -22216, 10, -4 }, { -2385, 10, -4 }, { -19315, 10, -4 }, { -682, 10, -3 }, { -19915, 10, -4 }, { 9474, 10, -4 }, { 13288, 10, -4 }, { 126, 10, -4 }, { -19422, 10, -4 }, { -3444, 10, -3 }, { -35017, 10, -4 }, { -47491, 10, -4 }, { 30644, 10, -4 }, { 6431, 10, -4 }, { 41291, 10, -4 }, { 17067, 10, -4 }, { -42568, 10, -4 }, { 29531, 10, -4 }, { 39275, 10, -4 }, { 45305, 10, -4 } }, y { { 23578, 10, -4 }, { -18419, 10, -4 }, { 30077, 10, -4 }, { 31048, 10, -4 }, { 17773, 10, -4 }, { -9541, 10, -4 }, { -4767, 10, -4 }, { 837, 10, -3 }, { -1374, 10, -3 }, { -14179, 10, -4 }, { -20707, 10, -4 }, { 12641, 10, -4 }, { 3667, 10, -4 }, { -9523, 10, -4 }, { 8858, 10, -4 }, { 8351, 10, -4 }, { 2704, 10, -4 }, { 3252, 10, -4 }, { -14659, 10, -4 }, { -9055, 10, -4 }, { -8506, 10, -4 }, { -27224, 10, -4 }, { -1542, 10, -4 }, { -24064, 10, -4 }, { 17279, 10, -4 }, { -2291, 10, -3 }, { -16898, 10, -4 }, { -6176, 10, -4 }, { -18971, 10, -4 }, { -21631, 10, -4 }, { -30413, 10, -4 }, { 22959, 10, -4 }, { 2674, 10, -4 }, { 18918, 10, -4 }, { 7333, 10, -4 }, { 684, 10, -3 }, { 7875, 10, -4 }, { -13762, 10, -4 }, { -12765, 10, -4 }, { -14252, 10, -4 }, { -33086, 10, -4 }, { -33594, 10, -4 }, { -24861, 10, -4 } }, z { { -326, 10, -3 }, { 1261, 10, -3 }, { -12533, 10, -4 }, { 8329, 10, -4 }, { -12278, 10, -4 }, { -21922, 10, -4 }, { -10436, 10, -4 }, { -5935, 10, -4 }, { -4156, 10, -4 }, { -33817, 10, -4 }, { -17857, 10, -4 }, { 4772, 10, -4 }, { 11053, 10, -4 }, { 6588, 10, -4 }, { 2291, 10, -4 }, { 22541, 10, -4 }, { -5474, 10, -4 }, { 14494, 10, -4 }, { 11168, 10, -4 }, { -1036, 10, -4 }, { 18934, 10, -4 }, { 15922, 10, -4 }, { -25804, 10, -4 }, { -7484, 10, -4 }, { -22491, 10, -4 }, { -31341, 10, -4 }, { -42309, 10, -4 }, { -37089, 10, -4 }, { -8009, 10, -4 }, { -25185, 10, -4 }, { -17366, 10, -4 }, { 8148, 10, -4 }, { 31595, 10, -4 }, { 24804, 10, -4 }, { 20261, 10, -4 }, { -1505, 10, -3 }, { 20733, 10, -4 }, { -718, 10, -3 }, { 28469, 10, -4 }, { 19898, 10, -4 }, { 22154, 10, -4 }, { 7499, 10, -4 }, { 21785, 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 "000A94AE00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 565122, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35538, 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 { "10064457 181 17060622165990551294", "107951 10 17107615065354882542", "11578080 2 17240195551900600589", "12202030 40 17023445521686611096", "12553582 1 18260829250639854562", "12633257 1 18338808801462364835", "13533116 47 18191033494334613627", "13583140 156 18120375625764057389", "14817 1 12523299116657316588", "14863182 85 16884443256159625691", "15375462 189 18260559904598053184", "16945 1 18270127803132536925", "17349148 13 18202285810475747793", "17492 54 13264690306957685754", "18927931 339 17754433696249460282", "19777482 4 17911759678997450919", "20600515 1 18045795480889297389", "20691752 17 16749885615705443517", "21731516 1 18336813256418892666", "22445834 79 18266184013953590913", "23598288 3 18193831549204858012", "23728640 28 17475755820662623138", "25222932 49 17330857115153038219", "3797600 57 17767142151647089419", "484985 159 17029360671038473650", "5845 1 12294621490412577944", "6992083 37 17916563398123245734", "7097593 13 18408892844963309715", "81228 2 17614799017650550360", "84936 31 16300948842010214895" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43401, 10, -2 }, { 578, 10, -2 }, { 298, 10, -2 }, { 257, 10, -2 }, { 19, 10, -2 }, { 116, 10, -2 }, { -64, 10, -2 }, { -218, 10, -2 }, { 446, 10, -2 }, { 74, 10, -2 }, { -105, 10, -2 }, { -59, 10, -2 }, { -118, 10, -2 }, { -172, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 905478, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 249, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 12, 22, 15, 18, 9, 11, 20, 17, 3, 8, 16, 19, 2, 10, 13, 21, 6, 7, 14, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 1.45", "12 -0.15", "13 -0.14", "14 0.08", "15 -0.01", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.14", "24 0.15", "25 0.42", "3 -0.65", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.45", "5 -0.76", "6 0.14", "7 -0.14", "8 0.2", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "7", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 6 10 11 hydrophobe", "6 15 17 18 19 20 21 rings", "6 7 8 9 12 13 14 rings" } } }, count { heavy-atom 22, 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 6 } } }