PC-Compounds ::= { { id { id cid 5028540 }, 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 { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32 }, aid2 { 12, 13, 5, 6, 11, 10, 11, 7, 9, 8, 12, 8, 13, 33, 10, 34, 15, 35, 14, 16, 17, 18, 19, 20, 22, 23, 24, 36, 25, 37, 26, 38, 27, 39, 24, 25, 30, 28, 40, 29, 41, 42, 43, 31, 44, 31, 45, 32, 46, 32, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 { { 2121, 10, -3 }, { -5565, 10, -4 }, { -825, 10, -4 }, { -19675, 10, -4 }, { -7931, 10, -4 }, { 12488, 10, -4 }, { 948, 10, -4 }, { 1387, 10, -3 }, { -21898, 10, -4 }, { -27153, 10, -4 }, { -6843, 10, -4 }, { 22889, 10, -4 }, { -2517, 10, -4 }, { 36797, 10, -4 }, { -41783, 10, -4 }, { -2804, 10, -4 }, { 38486, 10, -4 }, { 47287, 10, -4 }, { -47314, 10, -4 }, { -50029, 10, -4 }, { 62333, 10, -4 }, { 454, 10, -4 }, { -632, 10, -3 }, { 51451, 10, -4 }, { 60251, 10, -4 }, { -61094, 10, -4 }, { -63809, 10, -4 }, { 182, 10, -4 }, { -6595, 10, -4 }, { 76196, 10, -4 }, { -69342, 10, -4 }, { -3344, 10, -4 }, { 23063, 10, -4 }, { -28061, 10, -4 }, { -766, 10, -4 }, { 30248, 10, -4 }, { 4585, 10, -3 }, { -41013, 10, -4 }, { -45863, 10, -4 }, { 3258, 10, -4 }, { -8895, 10, -4 }, { 52942, 10, -4 }, { 68651, 10, -4 }, { -65404, 10, -4 }, { -70232, 10, -4 }, { 2716, 10, -4 }, { -9339, 10, -4 }, { 80275, 10, -4 }, { 82781, 10, -4 }, { 76366, 10, -4 }, { -80071, 10, -4 }, { -3557, 10, -4 } }, y { { 32595, 10, -4 }, { -24474, 10, -4 }, { 12817, 10, -4 }, { 25013, 10, -4 }, { 1429, 10, -4 }, { 10659, 10, -4 }, { -8139, 10, -4 }, { -2288, 10, -4 }, { 211, 10, -3 }, { 13657, 10, -4 }, { 24426, 10, -4 }, { 20308, 10, -4 }, { -21454, 10, -4 }, { 16098, 10, -4 }, { 14613, 10, -4 }, { -32702, 10, -4 }, { 4587, 10, -4 }, { 23935, 10, -4 }, { 11111, 10, -4 }, { 19014, 10, -4 }, { 8397, 10, -4 }, { -3006, 10, -3 }, { -45229, 10, -4 }, { 678, 10, -4 }, { 20024, 10, -4 }, { 1201, 10, -3 }, { 19917, 10, -4 }, { -40557, 10, -4 }, { -55726, 10, -4 }, { 4207, 10, -4 }, { 16415, 10, -4 }, { -5339, 10, -3 }, { -7107, 10, -4 }, { -6558, 10, -4 }, { 33288, 10, -4 }, { -1404, 10, -4 }, { 32968, 10, -4 }, { 7667, 10, -4 }, { 21785, 10, -4 }, { -20246, 10, -4 }, { -47325, 10, -4 }, { -8359, 10, -4 }, { 261, 10, -2 }, { 9284, 10, -4 }, { 23346, 10, -4 }, { -38745, 10, -4 }, { -65719, 10, -4 }, { -2299, 10, -4 }, { 12887, 10, -4 }, { -1197, 10, -4 }, { 17118, 10, -4 }, { -61562, 10, -4 } }, z { { -4936, 10, -4 }, { -262, 10, -2 }, { -3124, 10, -4 }, { 3447, 10, -4 }, { -6046, 10, -4 }, { -5584, 10, -4 }, { -10438, 10, -4 }, { -10138, 10, -4 }, { -4013, 10, -4 }, { 645, 10, -4 }, { 1564, 10, -4 }, { -3672, 10, -4 }, { -14517, 10, -4 }, { -87, 10, -4 }, { 2732, 10, -4 }, { -4676, 10, -4 }, { 7229, 10, -4 }, { -4256, 10, -4 }, { 15047, 10, -4 }, { -7621, 10, -4 }, { 6511, 10, -4 }, { 8417, 10, -4 }, { -9123, 10, -4 }, { 10579, 10, -4 }, { -908, 10, -4 }, { 17011, 10, -4 }, { -5656, 10, -4 }, { 17599, 10, -4 }, { 59, 10, -4 }, { 10074, 10, -4 }, { 666, 10, -3 }, { 13421, 10, -4 }, { -13191, 10, -4 }, { -6184, 10, -4 }, { 3847, 10, -4 }, { 10956, 10, -4 }, { -10102, 10, -4 }, { 23212, 10, -4 }, { -17275, 10, -4 }, { 12078, 10, -4 }, { -19456, 10, -4 }, { 16431, 10, -4 }, { -4169, 10, -4 }, { 26601, 10, -4 }, { -13714, 10, -4 }, { 28004, 10, -4 }, { -3191, 10, -4 }, { 2275, 10, -4 }, { 11203, 10, -4 }, { 19599, 10, -4 }, { 8191, 10, -4 }, { 20571, 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 "004CBABC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1092946, 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 { 40704, 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 { "10074138 170 18267854167652209274", "10090160 65 18342175536316313701", "102385 1 17690562979101743613", "10764073 3 17313660439112487011", "10985338 8 16484447162531227453", "11135926 11 18410005499966731341", "11421498 54 17631457769941642745", "11443803 9 17703493450744864943", "11524674 6 18408042922474999985", "11719270 70 18409729526342122413", "11991303 11 18262529207084871828", "12293681 4 17907579482235019527", "12597179 24 18343591736814120399", "12788726 201 17904490944960078190", "13540713 5 17899699252660895620", "14028597 1 17846222081876091673", "14150023 24 18337381669602362936", "14150023 79 18336821992883630365", "14190465 44 18125426760280735768", "14725015 67 18122627425789402347", "14866123 147 18337950224483461090", "15347590 135 18200612340946392441", "15475509 84 17760380176743193123", "15629462 23 17911788382555054263", "15927050 60 18410856577205677302", "16728300 4 17606378974832124576", "16994733 274 15769497543083010121", "1813 80 11097856255315568697", "21049683 118 17986082262762241225", "21703447 108 17976543806661080657", "21716022 299 14547346293686679422", "21781051 124 18116176461554803354", "21781055 127 17702126728291997888", "21792961 116 11095887072560690844", "21796203 349 17404339233910295171", "22223350 30 18126844030668621696", "22224240 67 18344144787342853473", "22956985 138 17756992211808344946", "23569917 315 18272654558363609991", "23598288 3 17981049927133580772", "255183 313 18334007324035191213", "3383291 50 18411417289796680920", "3411729 13 18270121184935969857", "38695281 34 18335980900299389971", "4058900 60 18338813216551984201", "4403749 210 18263080071380623553", "4408954 64 16593967659815601946", "5104073 3 18194948864089722680", "5912855 24 18047475810130382444", "59444896 2 18056166177652421103", "59755656 520 18410847785137869844", "6058803 2 17900822966307941868", "6669772 16 18342460296684452406", "6679774 75 17895770525584369850", "6691757 9 18273215335221295192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63684, 10, -2 }, { 1453, 10, -2 }, { 646, 10, -2 }, { 148, 10, -2 }, { 331, 10, -2 }, { 1399, 10, -2 }, { 9, 10, -2 }, { -1834, 10, -2 }, { -604, 10, -2 }, { -166, 10, -2 }, { -65, 10, -2 }, { -67, 10, -2 }, { 109, 10, -2 }, { -73, 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 { 1436917, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3353, 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, 25, 17, 14, 18, 5, 21, 15, 26, 20, 12, 19, 27, 16, 9, 24, 7, 3, 6, 10, 11, 23, 4, 22, 8, 2, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.57", "10 0.14", "11 0.4", "12 0.57", "13 0.57", "14 0.09", "15 0.03", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.29", "30 0.14", "31 -0.15", "32 -0.15", "33 0.15", "34 0.15", "35 0.06", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.2", "51 0.15", "52 0.15", "6 -0.24", "7 -0.09", "8 -0.15", "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 { "8", "1 1 acceptor", "1 2 acceptor", "3 3 4 11 cation", "5 3 5 6 7 8 rings", "6 14 17 18 21 24 25 rings", "6 15 19 20 26 27 31 rings", "6 16 22 23 28 29 32 rings", "6 3 4 5 9 10 11 rings" } } }, count { heavy-atom 32, 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 } } }