PC-Compounds ::= { { id { id cid 46495930 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 19, 20, 20, 20, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 10, 16, 11, 16, 17, 18, 19, 31, 18, 29, 8, 24, 29, 45, 27, 30, 11, 13, 14, 13, 15, 18, 33, 15, 34, 35, 36, 37, 19, 22, 21, 21, 23, 24, 38, 23, 39, 40, 41, 26, 29, 30, 28, 42, 28, 32, 43, 44, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 8, right 24, rtop 20, rbottom 41, parity same, 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 }, conformers { { x { { 68234, 10, -4 }, { 73355, 10, -4 }, { 19815, 10, -4 }, { 7187, 10, -4 }, { 10444, 10, -4 }, { -63117, 10, -4 }, { -43125, 10, -4 }, { -40604, 10, -4 }, { -5389, 10, -3 }, { 57148, 10, -4 }, { 60072, 10, -4 }, { 34119, 10, -4 }, { 44249, 10, -4 }, { 50257, 10, -4 }, { 37107, 10, -4 }, { 78465, 10, -4 }, { 6857, 10, -4 }, { 20358, 10, -4 }, { 684, 10, -4 }, { -19014, 10, -4 }, { -12252, 10, -4 }, { 93, 10, -4 }, { -12842, 10, -4 }, { -32502, 10, -4 }, { -47854, 10, -4 }, { -35944, 10, -4 }, { -42219, 10, -4 }, { -32998, 10, -4 }, { -51309, 10, -4 }, { -56409, 10, -4 }, { 15021, 10, -4 }, { -39387, 10, -4 }, { 42269, 10, -4 }, { 52604, 10, -4 }, { 29222, 10, -4 }, { 83453, 10, -4 }, { 8584, 10, -3 }, { -17035, 10, -4 }, { 4849, 10, -4 }, { -18019, 10, -4 }, { -33653, 10, -4 }, { -28845, 10, -4 }, { -23766, 10, -4 }, { -65847, 10, -4 }, { -31054, 10, -4 }, { 8712, 10, -4 }, { 22976, 10, -4 }, { 19597, 10, -4 }, { -30178, 10, -4 }, { -47524, 10, -4 }, { -38316, 10, -4 } }, y { { -3823, 10, -4 }, { 18076, 10, -4 }, { -12537, 10, -4 }, { -20378, 10, -4 }, { 868, 10, -3 }, { -7631, 10, -4 }, { -26145, 10, -4 }, { -12906, 10, -4 }, { 3196, 10, -3 }, { 2701, 10, -4 }, { 15207, 10, -4 }, { 6021, 10, -4 }, { -2191, 10, -4 }, { 23511, 10, -4 }, { 18799, 10, -4 }, { 5975, 10, -4 }, { -17767, 10, -4 }, { 1315, 10, -4 }, { -21638, 10, -4 }, { -28196, 10, -4 }, { -26851, 10, -4 }, { -19111, 10, -4 }, { -24327, 10, -4 }, { -3363, 10, -3 }, { 10115, 10, -4 }, { 15255, 10, -4 }, { 36595, 10, -4 }, { 28738, 10, -4 }, { -4241, 10, -4 }, { 18805, 10, -4 }, { -31492, 10, -4 }, { 51112, 10, -4 }, { -12048, 10, -4 }, { 33354, 10, -4 }, { 25173, 10, -4 }, { 8531, 10, -4 }, { 1562, 10, -4 }, { -29849, 10, -4 }, { -16117, 10, -4 }, { -25326, 10, -4 }, { -44531, 10, -4 }, { 9149, 10, -4 }, { 32878, 10, -4 }, { 15439, 10, -4 }, { -9646, 10, -4 }, { -40332, 10, -4 }, { -33622, 10, -4 }, { -28939, 10, -4 }, { 52439, 10, -4 }, { 55995, 10, -4 }, { 56142, 10, -4 } }, z { { 6434, 10, -4 }, { -2221, 10, -4 }, { -4212, 10, -4 }, { 19493, 10, -4 }, { -1845, 10, -4 }, { -1528, 10, -4 }, { -3962, 10, -4 }, { -2633, 10, -4 }, { 8613, 10, -4 }, { 1991, 10, -4 }, { -295, 10, -3 }, { -2815, 10, -4 }, { 2196, 10, -4 }, { -7957, 10, -4 }, { -7864, 10, -4 }, { 373, 10, -3 }, { -4306, 10, -4 }, { -2829, 10, -4 }, { 7588, 10, -4 }, { -4768, 10, -4 }, { 7357, 10, -4 }, { -16431, 10, -4 }, { -16663, 10, -4 }, { -501, 10, -3 }, { 197, 10, -4 }, { -4812, 10, -4 }, { 3608, 10, -4 }, { -3115, 10, -4 }, { -146, 10, -3 }, { 6772, 10, -4 }, { 23803, 10, -4 }, { 5599, 10, -4 }, { 6274, 10, -4 }, { -11846, 10, -4 }, { -11794, 10, -4 }, { 13149, 10, -4 }, { -3073, 10, -4 }, { 16654, 10, -4 }, { -25731, 10, -4 }, { -26168, 10, -4 }, { -6127, 10, -4 }, { -1031, 10, -3 }, { -7027, 10, -4 }, { 10954, 10, -4 }, { -1988, 10, -4 }, { 25169, 10, -4 }, { 16592, 10, -4 }, { 33399, 10, -4 }, { 11366, 10, -4 }, { 11063, 10, -4 }, { -4064, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C578BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1210169, 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 { 61063, 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 { "100830 39 18411699906765602732", "10165383 225 17275112760567113535", "10580692 12 18412545410402653366", "10670039 82 18341323470596728779", "10815517 723 18186802482948400836", "10906281 52 18041570243157383862", "10951579 204 18269295503628864212", "11135609 149 15768117622263474228", "11135609 201 18200884963926751929", "11720765 8 16979009605691710983", "11761917 142 18343293756695394936", "12107183 9 18191860137894560866", "13726171 33 18200038335425566401", "14040222 383 18343300349849872473", "14251764 75 18054801581160178361", "14739800 52 18337660966930876499", "15021287 119 17240201049654197412", "15183329 4 18042111202572320334", "15347590 135 18114759213232962939", "15419008 145 18335409163492019728", "155225 5 18341614780880430857", "15604295 49 17985542493713622160", "15876981 60 18120091938705656159", "16728433 281 18199488618435785980", "19309040 13 17344633622218175501", "19611394 137 17828211218689709523", "21033650 10 18192457327231904918", "21236236 1 18338796818271298694", "21756936 100 18272925020827220005", "21859007 373 18059567040589953136", "21987440 362 18123757452109732012", "22122407 14 18190468340767231952", "23522609 53 17895491322955959012", "23569943 247 16662301002576472802", "2838139 119 18272367611270801326", "392239 28 17970365900123089355", "397830 11 11314312797713903902", "4144715 1 18410020939878872670", "4197921 191 18261113032045762140", "44802255 64 17703235143222916502", "4487111 67 18268431239849451177", "469060 322 17022897973955652879", "5047190 69 18272644688686973616", "50677037 204 18263919019821836596", "5171179 24 17629468967648984185", "5283173 99 18343020034155069968", "57527585 21 18057300840067533557", "6201320 215 18201714046759078520", "6299153 45 18334853897034572506", "6376802 137 17463143679648456187", "6608658 132 18200015353282275719", "6700243 42 17409126867665850751", "7808743 9 18341892970565277987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60839, 10, -2 }, { 1804, 10, -2 }, { 541, 10, -2 }, { 126, 10, -2 }, { 2056, 10, -2 }, { 282, 10, -2 }, { 37, 10, -2 }, { 1497, 10, -2 }, { 123, 10, -2 }, { -86, 10, -1 }, { 86, 10, -2 }, { 23, 10, -2 }, { -11, 10, -1 }, { -259, 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 { 1335646, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 325, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 78, 35, 119, 14, 52, 112, 117, 97, 27, 17, 103, 93, 56, 110, 81, 76, 58, 44, 75, 36, 13, 61, 79, 62, 7, 111, 55, 51, 64, 90, 80, 16, 102, 24, 96, 63, 73, 11, 19, 71, 38, 88, 46, 12, 100, 116, 66, 83, 48, 67, 23, 105, 108, 72, 115, 68, 74, 31, 101, 57, 45, 106, 53, 32, 54, 77, 107, 47, 21, 122, 28, 89, 91, 50, 22, 104, 8, 109, 25, 85, 82, 118, 9, 37, 94, 113, 59, 114, 18, 121, 99, 20, 43, 40, 26, 95, 41, 84, 87, 42, 120, 39, 15, 98, 92, 70, 29, 86, 33, 10, 34, 69, 49, 6, 30, 3, 60, 4, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 0.08", "11 0.08", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.56", "17 0.08", "18 0.63", "19 0.08", "2 -0.36", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.3", "25 0.09", "26 -0.15", "27 0.17", "28 -0.15", "29 0.54", "3 -0.23", "30 0.16", "31 0.28", "32 0.14", "33 0.15", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.06", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "5 -0.57", "6 -0.57", "7 -0.51", "8 -0.37", "9 -0.62" } }, { 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 { 86, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "5 1 2 10 11 16 rings", "6 10 11 12 13 14 15 rings", "6 17 19 20 21 22 23 rings", "6 9 25 26 27 28 30 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }