PC-Compounds ::= { { id { id cid 53986282 }, 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 }, element { s, o, o, o, o, n, n, 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 }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 29, 29, 30 }, aid2 { 13, 16, 20, 54, 20, 28, 55, 28, 8, 9, 10, 11, 13, 15, 14, 20, 31, 12, 32, 33, 17, 18, 16, 25, 28, 34, 35, 23, 36, 37, 38, 27, 39, 40, 26, 21, 41, 22, 42, 21, 22, 24, 43, 44, 24, 45, 46, 29, 47, 30, 48, 49, 50, 51, 30, 52, 53 }, order { single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 6, top 14, bottom 20, below 31, parity any, type tetrahedral }, planar { left 23, ltop 13, lbottom 45, right 24, rtop 19, rbottom 46, parity any, 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 }, conformers { { x { { -44661, 10, -4 }, { 70485, 10, -4 }, { 54826, 10, -4 }, { 49522, 10, -4 }, { 58641, 10, -4 }, { 42626, 10, -4 }, { -46029, 10, -4 }, { 51149, 10, -4 }, { 4869, 10, -3 }, { 28609, 10, -4 }, { -59154, 10, -4 }, { 45595, 10, -4 }, { -37141, 10, -4 }, { 60698, 10, -4 }, { -42272, 10, -4 }, { -60421, 10, -4 }, { 20347, 10, -4 }, { 23008, 10, -4 }, { 882, 10, -4 }, { 58894, 10, -4 }, { 6484, 10, -4 }, { 9144, 10, -4 }, { -23175, 10, -4 }, { -13765, 10, -4 }, { -70474, 10, -4 }, { -73029, 10, -4 }, { -44089, 10, -4 }, { 51994, 10, -4 }, { -83071, 10, -4 }, { -84314, 10, -4 }, { 45554, 10, -4 }, { 45449, 10, -4 }, { 59584, 10, -4 }, { 34827, 10, -4 }, { 49299, 10, -4 }, { 5529, 10, -3 }, { 65906, 10, -4 }, { 68406, 10, -4 }, { -48438, 10, -4 }, { -32016, 10, -4 }, { 24271, 10, -4 }, { 29033, 10, -4 }, { 417, 10, -4 }, { 4948, 10, -4 }, { -19487, 10, -4 }, { -17167, 10, -4 }, { -69857, 10, -4 }, { -74081, 10, -4 }, { -37762, 10, -4 }, { -41262, 10, -4 }, { -54414, 10, -4 }, { -92001, 10, -4 }, { -94213, 10, -4 }, { 75113, 10, -4 }, { 53667, 10, -4 } }, y { { 11286, 10, -4 }, { 25977, 10, -4 }, { 16028, 10, -4 }, { -39578, 10, -4 }, { -3468, 10, -3 }, { 4927, 10, -4 }, { -4512, 10, -4 }, { 16537, 10, -4 }, { -7961, 10, -4 }, { 6168, 10, -4 }, { -1732, 10, -4 }, { -17755, 10, -4 }, { 15, 10, -2 }, { 145, 10, -2 }, { -1339, 10, -3 }, { 702, 10, -3 }, { -2371, 10, -4 }, { 15933, 10, -4 }, { 8621, 10, -4 }, { 19211, 10, -4 }, { -1143, 10, -4 }, { 17159, 10, -4 }, { 322, 10, -4 }, { 9916, 10, -4 }, { -6818, 10, -4 }, { 11042, 10, -4 }, { -28008, 10, -4 }, { -31322, 10, -4 }, { -2832, 10, -4 }, { 5955, 10, -4 }, { 25804, 10, -4 }, { -11953, 10, -4 }, { -7128, 10, -4 }, { -19455, 10, -4 }, { -13728, 10, -4 }, { 11367, 10, -4 }, { 23822, 10, -4 }, { 6996, 10, -4 }, { -11076, 10, -4 }, { -11656, 10, -4 }, { -9957, 10, -4 }, { 22501, 10, -4 }, { -7837, 10, -4 }, { 24755, 10, -4 }, { -9289, 10, -4 }, { 19574, 10, -4 }, { -13615, 10, -4 }, { 17876, 10, -4 }, { -30565, 10, -4 }, { -34463, 10, -4 }, { -30342, 10, -4 }, { -6624, 10, -4 }, { 8914, 10, -4 }, { 27766, 10, -4 }, { -48385, 10, -4 } }, z { { 13356, 10, -4 }, { -9252, 10, -4 }, { -22269, 10, -4 }, { 16974, 10, -4 }, { -3235, 10, -4 }, { -86, 10, -4 }, { -6075, 10, -4 }, { 1549, 10, -4 }, { -2772, 10, -4 }, { 852, 10, -4 }, { -299, 10, -3 }, { 8491, 10, -4 }, { 1527, 10, -4 }, { 1319, 10, -3 }, { -16879, 10, -4 }, { 7725, 10, -4 }, { -6458, 10, -4 }, { 9088, 10, -4 }, { 2708, 10, -4 }, { -11152, 10, -4 }, { -553, 10, -3 }, { 10016, 10, -4 }, { 435, 10, -4 }, { 3689, 10, -4 }, { -9516, 10, -4 }, { 12349, 10, -4 }, { -13086, 10, -4 }, { 6466, 10, -4 }, { -4937, 10, -4 }, { 5821, 10, -4 }, { 3216, 10, -4 }, { -12458, 10, -4 }, { -3784, 10, -4 }, { 9488, 10, -4 }, { 17992, 10, -4 }, { 22191, 10, -4 }, { 15669, 10, -4 }, { 11124, 10, -4 }, { -25656, 10, -4 }, { -20275, 10, -4 }, { -13154, 10, -4 }, { 15288, 10, -4 }, { -11558, 10, -4 }, { 16568, 10, -4 }, { -3028, 10, -4 }, { 7382, 10, -4 }, { -17949, 10, -4 }, { 20714, 10, -4 }, { -4524, 10, -4 }, { -21459, 10, -4 }, { -1036, 10, -3 }, { -9838, 10, -4 }, { 9203, 10, -4 }, { -17714, 10, -4 }, { 15753, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0337C3EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 881232, 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 { 50934, 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 { "10 15 15841257203708099514", "10299344 5 18343586248304663533", "11315181 36 15841277038811161993", "11524674 6 16877944958515200131", "11719270 70 17275386482430996983", "12236239 1 18343582937127393625", "13533116 47 18410011010019050666", "1361 4 18409447016157286115", "13835254 42 18260547767311554356", "14118638 360 18408890611639000256", "14251764 18 18202283619842252537", "15119646 104 18342737386488886843", "15183329 4 17988929976730475889", "15276724 80 18408040715253051013", "15419008 47 15140951902927935549", "1577012 14 18130788962867322405", "20157964 124 18113620097331648940", "21033648 29 14404901354120442401", "21130935 74 18344143687873423923", "220451 1 18341895211899760165", "23081809 10 18342742892768712401", "23516275 137 18199491911958413811", "23522609 53 18198932277835666345", "23559900 14 17560230449243543353", "23569943 247 18117273654185986691", "249057 3 17988925622050745841", "255183 451 18268156349679363662", "3004659 81 17560805458943028449", "335352 9 17917711327988462101", "34797466 226 17022905661662282068", "397830 11 12750654310372912733", "4073 2 18268144451575143507", "4149490 64 18040155132615582002", "4197921 191 18341897385412025681", "5085150 59 17060331917097574407", "5104073 3 17703504489195983163", "513202 73 18115582626707899781", "59755656 215 17489597761760548949", "70251023 43 18043531617213435386", "9962374 69 18336539431354735370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5878, 10, -1 }, { 2552, 10, -2 }, { 307, 10, -2 }, { 143, 10, -2 }, { 2047, 10, -2 }, { 34, 10, -1 }, { -2, 10, -1 }, { -9, 10, -2 }, { -72, 10, -2 }, { -717, 10, -2 }, { 58, 10, -2 }, { -93, 10, -2 }, { 11, 10, -2 }, { -445, 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 { 1241405, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3314, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 38, 32, 39, 53, 9, 30, 41, 49, 34, 4, 51, 47, 5, 18, 52, 6, 45, 24, 8, 43, 13, 21, 33, 16, 14, 35, 46, 10, 15, 3, 50, 31, 36, 2, 23, 25, 12, 44, 26, 20, 40, 22, 28, 48, 19, 7, 27, 17, 29, 42, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.1", "11 0.33", "12 0.06", "13 0.33", "15 0.51", "16 0.04", "17 -0.15", "18 -0.15", "19 0.03", "2 -0.65", "20 0.66", "21 -0.15", "22 -0.15", "23 -0.11", "24 -0.18", "25 -0.15", "26 -0.15", "28 0.66", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "53 0.15", "54 0.5", "55 0.5", "6 -0.84", "7 -0.18", "8 0.43", "9 0.37" } }, { 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 { 9, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "3 2 3 20 anion", "3 4 5 28 anion", "5 1 7 11 13 16 rings", "6 10 17 18 19 21 22 rings", "6 11 16 25 26 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }