PC-Compound ::= { id { id cid 4451380 }, 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 { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 18, 18, 18 }, aid2 { 17, 12, 17, 40, 4, 5, 6, 7, 9, 10, 19, 20, 21, 22, 23, 24, 25, 26, 27, 11, 12, 28, 29, 15, 30, 16, 31, 14, 32, 33, 34, 35, 15, 16, 17, 18, 36, 37, 38, 39, 41, 42, 43 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, 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 { { 13625, 10, -4 }, { 20388, 10, -4 }, { -41437, 10, -4 }, { -27742, 10, -4 }, { -50858, 10, -4 }, { -42247, 10, -4 }, { -47917, 10, -4 }, { 43272, 10, -4 }, { -25915, 10, -4 }, { -16763, 10, -4 }, { 43519, 10, -4 }, { 33897, 10, -4 }, { -2419, 10, -4 }, { 5321, 10, -3 }, { -1311, 10, -3 }, { -3958, 10, -4 }, { 1122, 10, -3 }, { 53235, 10, -4 }, { -5213, 10, -3 }, { -60845, 10, -4 }, { -4682, 10, -3 }, { -52602, 10, -4 }, { -36487, 10, -4 }, { -38545, 10, -4 }, { -57868, 10, -4 }, { -4911, 10, -3 }, { -41732, 10, -4 }, { 40128, 10, -4 }, { 53369, 10, -4 }, { -34287, 10, -4 }, { -17607, 10, -4 }, { 46465, 10, -4 }, { 33502, 10, -4 }, { 34143, 10, -4 }, { 37024, 10, -4 }, { 50422, 10, -4 }, { 63355, 10, -4 }, { -11863, 10, -4 }, { 4354, 10, -4 }, { 17574, 10, -4 }, { 60247, 10, -4 }, { 56271, 10, -4 }, { 43297, 10, -4 } }, y { { 24237, 10, -4 }, { 9511, 10, -4 }, { -7759, 10, -4 }, { -1852, 10, -4 }, { 18, 10, -3 }, { -22642, 10, -4 }, { -7583, 10, -4 }, { 6883, 10, -4 }, { 11361, 10, -4 }, { -9538, 10, -4 }, { -8101, 10, -4 }, { 1429, 10, -3 }, { 9079, 10, -4 }, { -15475, 10, -4 }, { 16887, 10, -4 }, { -401, 10, -3 }, { 14963, 10, -4 }, { -30429, 10, -4 }, { 10579, 10, -4 }, { -4321, 10, -4 }, { 332, 10, -4 }, { -26257, 10, -4 }, { -29278, 10, -4 }, { -23786, 10, -4 }, { -1218, 10, -3 }, { 2612, 10, -4 }, { -13106, 10, -4 }, { 8486, 10, -4 }, { 11033, 10, -4 }, { 17573, 10, -4 }, { -19871, 10, -4 }, { -9725, 10, -4 }, { -12388, 10, -4 }, { 25021, 10, -4 }, { 12907, 10, -4 }, { -13759, 10, -4 }, { -11544, 10, -4 }, { 27203, 10, -4 }, { -10424, 10, -4 }, { 2318, 10, -4 }, { -355, 10, -2 }, { -32521, 10, -4 }, { -34731, 10, -4 } }, z { { -8424, 10, -4 }, { 8174, 10, -4 }, { 153, 10, -4 }, { -84, 10, -4 }, { 9725, 10, -4 }, { 4916, 10, -4 }, { -14038, 10, -4 }, { -151, 10, -4 }, { -4165, 10, -4 }, { 3784, 10, -4 }, { 2862, 10, -4 }, { 9307, 10, -4 }, { -507, 10, -4 }, { -6375, 10, -4 }, { -438, 10, -3 }, { 3569, 10, -4 }, { -738, 10, -4 }, { -363, 10, -3 }, { 652, 10, -3 }, { 10127, 10, -4 }, { 19917, 10, -4 }, { 4828, 10, -4 }, { -1639, 10, -4 }, { 15171, 10, -4 }, { -13935, 10, -4 }, { -17866, 10, -4 }, { -2121, 10, -3 }, { -10537, 10, -4 }, { 862, 10, -4 }, { -7214, 10, -4 }, { 6965, 10, -4 }, { 13302, 10, -4 }, { 1627, 10, -4 }, { 712, 10, -3 }, { 19712, 10, -4 }, { -16837, 10, -4 }, { -5031, 10, -4 }, { -7533, 10, -4 }, { 6309, 10, -4 }, { 14747, 10, -4 }, { -10331, 10, -4 }, { 6678, 10, -4 }, { -5228, 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 "0043EC3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 410914, 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 { 25371, 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 { "10912923 1 16845011337492552809", "12032990 46 18335700576295111385", "12107183 9 17985842427372496800", "12596602 18 16128649778270630290", "12633257 1 16128649765316701812", "12760667 363 18343019952276403946", "13533116 47 18202564007733061400", "13551218 46 18343021086016011871", "13675066 3 18340198717240601409", "13911852 28 18271804558707988214", "13955234 65 18129095792375961120", "14123256 34 18201447918165123342", "14178000 29 18334579036270665388", "14251732 14 15357992195441847299", "14251764 75 9725905523507777106", "14252887 29 18410288151416366976", "14420673 8 18269000790776787250", "14528608 73 11169916091210088370", "14774955 27 8358248238333079578", "14790565 3 17113256642232111012", "14866123 147 17909553856914502144", "15196674 1 18410573959903938760", "15342816 4 17749378266222536904", "15352361 1 18338800018591931982", "17870717 6 17822006510900311151", "17959699 21 7925641002769290118", "1813 80 17458341965839078284", "18186145 218 17386557102678133017", "193927 3 18113623421124581425", "200 152 18129936892805836773", "20374829 77 18335135333456570218", "20403669 9 18342181016763083822", "20621476 91 13541885993471893215", "20645477 70 18187925152875980968", "20871999 31 17821728295656189092", "21279426 13 18262791874600402365", "21682296 61 18342461408949223279", "2215653 11 18408878542732841375", "22224240 67 17987221417930208800", "22849339 104 16515979158549999091", "22950370 63 18409737248571696032", "23016692 55 18271258144642011078", "23227448 37 8357960165943392872", "23402539 116 17846777447149278301", "23403322 49 18339080381018859358", "23559900 14 18335133219678578304", "2871803 45 18259698982946372562", "3004659 81 18186804648170709654", "3421961 26 18343299276149550928", "34797466 226 16588316024124510174", "4463277 69 18342175570622681028", "465052 167 18202289100183592910", "5104073 3 18129940079729645480", "5207 123 18409165489666594796", "543368 44 12468642733344148575", "59682541 35 18201143392679119074", "59755656 215 18260822653781006327", "960060 61 18259710004027587598", "9709674 26 18189617309613097810", "9971528 1 18410006680302190944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35958, 10, -2 }, { 1288, 10, -2 }, { 257, 10, -2 }, { 97, 10, -2 }, { 659, 10, -2 }, { 91, 10, -2 }, { 7, 10, -2 }, { 924, 10, -2 }, { 58, 10, -2 }, { 268, 10, -2 }, { 3, 10, -1 }, { -5, 10, -1 }, { -2, 10, -2 }, { 87, 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 { 721705, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2132, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 15, 31, 33, 24, 19, 6, 37, 8, 34, 18, 14, 20, 32, 23, 26, 16, 7, 29, 12, 25, 22, 35, 30, 3, 4, 17, 9, 5, 13, 27, 11, 10, 28, 21, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "16", "1 -0.57", "10 -0.15", "12 0.3", "13 0.09", "15 -0.15", "16 -0.15", "17 0.54", "2 -0.73", "3 0.14", "30 0.15", "31 0.15", "38 0.15", "39 0.15", "4 -0.14", "40 0.37", "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 { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 1 acceptor", "1 18 hydrophobe", "1 2 donor", "4 3 5 6 7 hydrophobe", "6 4 9 10 13 15 16 rings" } } }, count { heavy-atom 18, 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 2 } }