PC-Compounds ::= { { id { id cid 68969809 }, 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 }, element { br, o, o, n, 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, c, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 28, 16, 29, 17, 30, 7, 9, 14, 7, 13, 10, 13, 8, 10, 11, 12, 31, 32, 15, 16, 33, 19, 20, 18, 34, 35, 36, 17, 37, 17, 21, 22, 23, 38, 24, 39, 26, 40, 27, 41, 25, 42, 25, 43, 44, 28, 45, 28, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 60647, 10, -4 }, { -52925, 10, -4 }, { -51088, 10, -4 }, { -5331, 10, -4 }, { 6997, 10, -4 }, { -3987, 10, -4 }, { -5043, 10, -4 }, { -16922, 10, -4 }, { -3721, 10, -4 }, { -15853, 10, -4 }, { -29381, 10, -4 }, { 10832, 10, -4 }, { 6791, 10, -4 }, { -7161, 10, -4 }, { -27528, 10, -4 }, { -40887, 10, -4 }, { -39956, 10, -4 }, { 19462, 10, -4 }, { 18334, 10, -4 }, { 16834, 10, -4 }, { 31173, 10, -4 }, { 20028, 10, -4 }, { 31837, 10, -4 }, { 30336, 10, -4 }, { 37837, 10, -4 }, { 4345, 10, -3 }, { 32303, 10, -4 }, { 44014, 10, -4 }, { -5298, 10, -3 }, { -5811, 10, -3 }, { -9213, 10, -4 }, { -8142, 10, -4 }, { -29681, 10, -4 }, { -16113, 10, -4 }, { 148, 10, -3 }, { -828, 10, -3 }, { -26988, 10, -4 }, { 13784, 10, -4 }, { 11104, 10, -4 }, { 31066, 10, -4 }, { 11095, 10, -4 }, { 37678, 10, -4 }, { 3501, 10, -3 }, { 48351, 10, -4 }, { 52481, 10, -4 }, { 32576, 10, -4 }, { -63367, 10, -4 }, { -47267, 10, -4 }, { -497, 10, -2 }, { -66753, 10, -4 }, { -61669, 10, -4 }, { -5169, 10, -3 } }, y { { 41814, 10, -4 }, { -5691, 10, -4 }, { 21083, 10, -4 }, { -19852, 10, -4 }, { -162, 10, -4 }, { 20058, 10, -4 }, { -6187, 10, -4 }, { 203, 10, -4 }, { -30168, 10, -4 }, { 13735, 10, -4 }, { -6306, 10, -4 }, { -33423, 10, -4 }, { 12767, 10, -4 }, { -23558, 10, -4 }, { 20468, 10, -4 }, { 664, 10, -4 }, { 14066, 10, -4 }, { 19601, 10, -4 }, { -26476, 10, -4 }, { -43382, 10, -4 }, { 12529, 10, -4 }, { 33296, 10, -4 }, { -29487, 10, -4 }, { -46394, 10, -4 }, { -39447, 10, -4 }, { 19149, 10, -4 }, { 39917, 10, -4 }, { 32843, 10, -4 }, { -19442, 10, -4 }, { 27784, 10, -4 }, { -39244, 10, -4 }, { -271, 10, -2 }, { -16759, 10, -4 }, { -18841, 10, -4 }, { -20402, 10, -4 }, { -3438, 10, -3 }, { 30965, 10, -4 }, { -18709, 10, -4 }, { -48869, 10, -4 }, { 1876, 10, -4 }, { 39072, 10, -4 }, { -24072, 10, -4 }, { -54147, 10, -4 }, { -41789, 10, -4 }, { 13497, 10, -4 }, { 50586, 10, -4 }, { -22873, 10, -4 }, { -25603, 10, -4 }, { -20778, 10, -4 }, { 32851, 10, -4 }, { 20617, 10, -4 }, { 35277, 10, -4 } }, z { { -929, 10, -4 }, { 1796, 10, -4 }, { 8994, 10, -4 }, { -8816, 10, -4 }, { -5094, 10, -4 }, { 206, 10, -3 }, { -5072, 10, -4 }, { -1629, 10, -4 }, { 1188, 10, -4 }, { 1975, 10, -4 }, { -1682, 10, -4 }, { 3109, 10, -4 }, { -1478, 10, -4 }, { -22672, 10, -4 }, { 5485, 10, -4 }, { 187, 10, -3 }, { 5457, 10, -4 }, { -1348, 10, -4 }, { 12597, 10, -4 }, { -4597, 10, -4 }, { 1372, 10, -4 }, { -3941, 10, -4 }, { 14379, 10, -4 }, { -2815, 10, -4 }, { 6673, 10, -4 }, { 1496, 10, -4 }, { -3816, 10, -4 }, { -1098, 10, -4 }, { -201, 10, -3 }, { -1455, 10, -4 }, { -1642, 10, -4 }, { 10764, 10, -4 }, { -4515, 10, -4 }, { -26864, 10, -4 }, { -28616, 10, -4 }, { -23918, 10, -4 }, { 8334, 10, -4 }, { 18686, 10, -4 }, { -12023, 10, -4 }, { 3519, 10, -4 }, { -6193, 10, -4 }, { 21762, 10, -4 }, { -8815, 10, -4 }, { 806, 10, -3 }, { 3651, 10, -4 }, { -5878, 10, -4 }, { -1509, 10, -4 }, { 5018, 10, -4 }, { -12376, 10, -4 }, { 2926, 10, -4 }, { -8923, 10, -4 }, { -6195, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041C655100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1301145, 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 { 45848, 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 { "10050765 1 18410013196727252609", "10290309 65 18408315601734208924", "10411042 1 17762058735539984151", "107951 10 18123200257997750630", "1100329 8 18193558866079359099", "11007060 377 18055645159443578928", "11062273 19 18269838627395496485", "11135926 11 18265610082497053983", "12107183 9 17979923713795040945", "12156800 1 15648490885667423706", "12788726 201 17471847478048945538", "12857493 111 17760638175297646189", "12977781 61 17823441382259394595", "13140716 1 18125436419260660120", "13540713 5 18201718415368552421", "13785724 45 17980768138576894462", "138480 1 18193839237133014218", "14028597 1 17845395365153630267", "140371 6 17838901426173404649", "14659021 117 17405133514943745488", "14790565 3 18265898153699336768", "14844126 61 17543629086115199656", "14866123 147 17690281929526911090", "14955137 171 18122909729067020718", "15347591 1 18338518539990407433", "15400415 2 18266461091116782344", "15439362 3 18336827494352147049", "15664445 248 18198635337156002222", "15684970 41 17908736971484126419", "15684973 49 17841694495383418646", "15775530 1 17679561377396473860", "15927050 60 18340772662363346910", "15961568 22 17980200790920431790", "17980427 23 17483952675964344833", "19611394 137 18187661167334096698", "20600515 1 17696196902694111191", "20642791 268 17554897564113482193", "21133410 221 16466928562794699586", "21796203 349 17617703918306297819", "22311459 1 18267024054513339377", "23366157 5 18261963955234753069", "23559900 14 18265891355124407347", "25147074 1 18131063802446705861", "3411729 13 18411140225055095947", "4017518 198 18267029530585910876", "5265222 85 18120106228167454812", "5312544 6 18337387239921991606", "6287921 2 18270382915790356922", "6376802 90 17822279207554790615", "6669772 16 18269281312639660174", "6700243 42 17051351982147931998", "9896288 288 18122354728722875242", "9981440 41 18264494056076187177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59665, 10, -2 }, { 1135, 10, -2 }, { 742, 10, -2 }, { 104, 10, -2 }, { 466, 10, -2 }, { 601, 10, -2 }, { -24, 10, -2 }, { -1299, 10, -2 }, { 115, 10, -2 }, { -968, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { 79, 10, -2 }, { -188, 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 { 1294166, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3368, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 3, 25, 28, 21, 12, 14, 27, 29, 22, 17, 15, 30, 9, 4, 26, 18, 7, 11, 23, 20, 13, 2, 10, 8, 6, 5, 24, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.11", "10 0.31", "11 -0.15", "12 -0.14", "13 0.62", "14 0.37", "15 -0.15", "16 0.08", "17 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "29 0.28", "3 -0.36", "30 0.28", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.62", "6 -0.62", "7 0.41", "9 0.51" } }, { 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 { 6, 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 4 5 7 cation", "3 5 6 13 cation", "6 12 19 20 23 24 25 rings", "6 18 21 22 26 27 28 rings", "6 5 6 7 8 10 13 rings", "6 8 10 11 15 16 17 rings" } } }, count { heavy-atom 30, 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 1 } } }