PC-Compounds ::= { { id { id cid 53239950 }, 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 }, element { f, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 16, 24, 4, 9, 11, 12, 9, 19, 8, 13, 33, 13, 19, 21, 10, 12, 13, 14, 15, 28, 16, 29, 17, 30, 18, 18, 31, 32, 34, 21, 22, 23, 35, 25, 36, 26, 37, 38, 39, 40, 27, 41, 27, 42 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 6, right 21, rtop 20, rbottom 35, 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 }, conformers { { x { { 93524, 10, -4 }, { -74401, 10, -4 }, { -28127, 10, -4 }, { -25245, 10, -4 }, { -16851, 10, -4 }, { 18032, 10, -4 }, { 7397, 10, -4 }, { 30211, 10, -4 }, { -17093, 10, -4 }, { -6199, 10, -4 }, { -414, 10, -2 }, { -11876, 10, -4 }, { 6412, 10, -4 }, { -51378, 10, -4 }, { -44701, 10, -4 }, { -6466, 10, -3 }, { -57983, 10, -4 }, { -67963, 10, -4 }, { -413, 10, -3 }, { 54034, 10, -4 }, { 39941, 10, -4 }, { 64214, 10, -4 }, { 57196, 10, -4 }, { -87765, 10, -4 }, { 77554, 10, -4 }, { 70538, 10, -4 }, { 80717, 10, -4 }, { -6883, 10, -4 }, { -49051, 10, -4 }, { -37437, 10, -4 }, { -60568, 10, -4 }, { -78069, 10, -4 }, { 1697, 10, -3 }, { -2979, 10, -4 }, { 38134, 10, -4 }, { 61902, 10, -4 }, { 49476, 10, -4 }, { -9123, 10, -3 }, { -88857, 10, -4 }, { -94193, 10, -4 }, { 85483, 10, -4 }, { 73007, 10, -4 } }, y { { -6199, 10, -4 }, { 12666, 10, -4 }, { 4074, 10, -4 }, { 17074, 10, -4 }, { -17043, 10, -4 }, { 6812, 10, -4 }, { -14395, 10, -4 }, { 1208, 10, -4 }, { -3784, 10, -4 }, { 4684, 10, -4 }, { -178, 10, -4 }, { 17381, 10, -4 }, { -1053, 10, -4 }, { 8474, 10, -4 }, { -13078, 10, -4 }, { 4226, 10, -4 }, { -17325, 10, -4 }, { -8673, 10, -4 }, { -2146, 10, -3 }, { 549, 10, -3 }, { 9664, 10, -4 }, { 14953, 10, -4 }, { -792, 10, -3 }, { 7668, 10, -4 }, { 11007, 10, -4 }, { -11867, 10, -4 }, { -2404, 10, -4 }, { 26869, 10, -4 }, { 18544, 10, -4 }, { -20017, 10, -4 }, { -27328, 10, -4 }, { -1261, 10, -3 }, { 16769, 10, -4 }, { -3211, 10, -3 }, { 20441, 10, -4 }, { 25437, 10, -4 }, { -15507, 10, -4 }, { 5287, 10, -4 }, { -798, 10, -4 }, { 15689, 10, -4 }, { 1837, 10, -3 }, { -22306, 10, -4 } }, z { { 2688, 10, -4 }, { 72, 10, -2 }, { -2322, 10, -4 }, { -429, 10, -3 }, { 1309, 10, -4 }, { -1473, 10, -4 }, { 1549, 10, -4 }, { -259, 10, -4 }, { -785, 10, -4 }, { -1821, 10, -4 }, { -1994, 10, -4 }, { -3974, 10, -4 }, { -578, 10, -4 }, { 2491, 10, -4 }, { -615, 10, -3 }, { 2823, 10, -4 }, { -5817, 10, -4 }, { -1331, 10, -4 }, { 235, 10, -3 }, { -257, 10, -4 }, { -13, 10, -2 }, { -1441, 10, -4 }, { 192, 10, -3 }, { 7277, 10, -4 }, { -45, 10, -3 }, { 291, 10, -3 }, { 1726, 10, -4 }, { -5333, 10, -4 }, { 5881, 10, -4 }, { -10245, 10, -4 }, { -9173, 10, -4 }, { -1361, 10, -4 }, { -3058, 10, -4 }, { 4057, 10, -4 }, { -3026, 10, -4 }, { -3136, 10, -4 }, { 2884, 10, -4 }, { -2838, 10, -4 }, { 1414, 10, -3 }, { 1105, 10, -3 }, { -1369, 10, -4 }, { 4606, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032C608E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 856185, 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 { 51026, 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 18260268534580967561", "10050765 1 18121216472247836581", "10299344 5 18410855468728652400", "11135926 11 18334287665858408679", "11315181 36 17989490740909378241", "11524674 6 16558749048236390575", "12166972 35 18261110794626796388", "13533116 47 17458614585183997202", "13885169 127 18343302548065564073", "14251764 18 18410574007317345254", "14251764 46 18410855460128161801", "14933364 13 18411981369078847008", "15131766 46 16268805749518777136", "15183329 4 18335417972469807466", "15419008 47 15769773537971264106", "15510794 2 16988849375375845862", "15849732 13 17240763995286030478", "18608769 82 18412260653168380715", "21150785 3 9079113354275183333", "21267235 1 18333169483300447204", "23035841 295 18409166619227091119", "232437 2 18410855482647659039", "23559900 14 18267296715805961976", "23569917 315 18261117430114275131", "249057 3 15502381153101434146", "3004659 81 18261108579055894584", "335352 9 18409166640401293101", "4073 2 17895478146201970810", "4325135 7 18411699880842525935", "4339292 15 15912751909019219511", "44389302 135 18271517604208277738", "5758199 1 18408324389035992115", "59755656 520 17967526908679842611", "6138700 20 18335419079869639165", "99344 41 18342458136321306910" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51262, 10, -2 }, { 2791, 10, -2 }, { 178, 10, -2 }, { 69, 10, -2 }, { 223, 10, -1 }, { 32, 10, -2 }, { 0, 10, 0 }, { -227, 10, -2 }, { -387, 10, -2 }, { -7, 10, -1 }, { 5, 10, -2 }, { -45, 10, -2 }, { -1, 10, -2 }, { -108, 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 { 1135318, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2752, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 61, 65, 45, 28, 13, 19, 42, 17, 48, 59, 41, 20, 57, 39, 60, 1, 52, 24, 50, 16, 36, 35, 43, 49, 53, 3, 46, 63, 9, 25, 4, 22, 51, 44, 58, 62, 29, 66, 11, 34, 31, 21, 8, 15, 54, 56, 18, 12, 55, 10, 27, 40, 7, 14, 23, 32, 47, 64, 30, 38, 26, 5, 6, 37, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.19", "11 -0.02", "12 0.14", "13 0.41", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 0.47", "2 -0.36", "20 0.09", "21 0.3", "22 -0.15", "23 -0.15", "24 0.28", "25 -0.15", "26 -0.15", "27 0.19", "28 0.15", "29 0.15", "3 0.59", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.06", "36 0.15", "37 0.15", "4 -0.71", "41 0.15", "42 0.15", "5 -0.57", "6 -0.46", "7 -0.62", "8 -0.49", "9 0.11" } }, { 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 { 5, 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 4 acceptor", "1 6 donor", "1 8 acceptor", "3 3 5 9 cation", "3 5 7 19 cation", "5 3 4 9 10 12 rings", "6 11 14 15 16 17 18 rings", "6 20 22 23 25 26 27 rings", "6 5 7 9 10 13 19 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }