PC-Compounds ::= { { id { id cid 10962081 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 18, 19, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 13, 48, 14, 49, 15, 17, 18, 21, 54, 20, 25, 56, 10, 12, 14, 37, 11, 18, 20, 15, 17, 19, 13, 16, 38, 15, 23, 21, 24, 17, 25, 22, 39, 40, 41, 26, 22, 27, 42, 43, 44, 45, 46, 47, 28, 29, 50, 51, 52, 53, 30, 55, 31, 57, 32, 58, 33, 59, 34, 60, 35, 61, 36, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 14, below 37, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 18, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 17, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 16, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 15, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 21, bottom 9, below 24, parity counterclockwise, type tetrahedral }, planar { left 16, ltop 12, lbottom 17, right 25, rtop 8, rbottom 28, parity same, type planar }, planar { left 26, ltop 20, lbottom 50, right 29, rtop 57, rbottom 31, parity opposite, type planar }, planar { left 28, ltop 25, lbottom 55, right 30, rtop 58, rbottom 32, parity opposite, type planar }, planar { left 31, ltop 29, lbottom 59, right 33, rtop 61, rbottom 35, parity opposite, type planar }, planar { left 32, ltop 30, lbottom 60, right 34, rtop 62, rbottom 36, parity opposite, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -6029, 10, -4 }, { -15303, 10, -4 }, { -12936, 10, -4 }, { 13622, 10, -4 }, { -1967, 10, -3 }, { 12965, 10, -4 }, { -32513, 10, -4 }, { 35634, 10, -4 }, { -5144, 10, -4 }, { -12631, 10, -4 }, { -6326, 10, -4 }, { 7353, 10, -4 }, { 2378, 10, -4 }, { -245, 10, -3 }, { -6316, 10, -4 }, { 15946, 10, -4 }, { 8453, 10, -4 }, { -11784, 10, -4 }, { -1337, 10, -3 }, { -27204, 10, -4 }, { 3322, 10, -4 }, { -952, 10, -4 }, { 13624, 10, -4 }, { 5587, 10, -4 }, { 2865, 10, -3 }, { -34534, 10, -4 }, { 3774, 10, -4 }, { 36064, 10, -4 }, { -44596, 10, -4 }, { 48817, 10, -4 }, { -52019, 10, -4 }, { 55639, 10, -4 }, { -62107, 10, -4 }, { 6837, 10, -3 }, { -69839, 10, -4 }, { 75523, 10, -4 }, { -11834, 10, -4 }, { 12461, 10, -4 }, { -8245, 10, -4 }, { -12965, 10, -4 }, { -23783, 10, -4 }, { 19808, 10, -4 }, { 9603, 10, -4 }, { 20074, 10, -4 }, { 16125, 10, -4 }, { 1322, 10, -4 }, { 5131, 10, -4 }, { -8801, 10, -4 }, { -13926, 10, -4 }, { -32579, 10, -4 }, { 1938, 10, -4 }, { -1472, 10, -4 }, { 14564, 10, -4 }, { 1485, 10, -3 }, { 31121, 10, -4 }, { 29932, 10, -4 }, { -47067, 10, -4 }, { 545, 10, -2 }, { -49153, 10, -4 }, { 50027, 10, -4 }, { -65059, 10, -4 }, { 7408, 10, -3 }, { -80427, 10, -4 }, { -68933, 10, -4 }, { -66333, 10, -4 }, { 69195, 10, -4 }, { 84333, 10, -4 }, { 78846, 10, -4 } }, y { { 8901, 10, -4 }, { -229, 10, -2 }, { 33119, 10, -4 }, { 28196, 10, -4 }, { 9375, 10, -4 }, { -23188, 10, -4 }, { 17375, 10, -4 }, { 14051, 10, -4 }, { -3113, 10, -4 }, { 7524, 10, -4 }, { 21834, 10, -4 }, { 3621, 10, -4 }, { 14578, 10, -4 }, { -16616, 10, -4 }, { 24301, 10, -4 }, { 10191, 10, -4 }, { 20983, 10, -4 }, { 4367, 10, -4 }, { 33378, 10, -4 }, { 739, 10, -3 }, { -1438, 10, -3 }, { -4513, 10, -4 }, { 22096, 10, -4 }, { -26184, 10, -4 }, { 7275, 10, -4 }, { -5466, 10, -4 }, { -2051, 10, -4 }, { -3159, 10, -4 }, { -8701, 10, -4 }, { -6598, 10, -4 }, { -21054, 10, -4 }, { -17108, 10, -4 }, { -244, 10, -2 }, { -20587, 10, -4 }, { -37124, 10, -4 }, { -31412, 10, -4 }, { -5808, 10, -4 }, { -3854, 10, -4 }, { 42829, 10, -4 }, { 32274, 10, -4 }, { 34943, 10, -4 }, { 27923, 10, -4 }, { 29085, 10, -4 }, { 15118, 10, -4 }, { -23499, 10, -4 }, { -26616, 10, -4 }, { -3643, 10, -3 }, { 15973, 10, -4 }, { -31257, 10, -4 }, { -11319, 10, -4 }, { 832, 10, -3 }, { -8604, 10, -4 }, { -3574, 10, -4 }, { -21582, 10, -4 }, { -8492, 10, -4 }, { 20652, 10, -4 }, { -2259, 10, -4 }, { -1546, 10, -4 }, { -27818, 10, -4 }, { -22331, 10, -4 }, { -17695, 10, -4 }, { -15431, 10, -4 }, { -34908, 10, -4 }, { -42892, 10, -4 }, { -43375, 10, -4 }, { -3616, 10, -3 }, { -27297, 10, -4 }, { -39137, 10, -4 } }, z { { 31058, 10, -4 }, { -4842, 10, -4 }, { 1856, 10, -3 }, { -15017, 10, -4 }, { -278, 10, -2 }, { -2141, 10, -3 }, { 4387, 10, -4 }, { -12137, 10, -4 }, { 4355, 10, -4 }, { -4659, 10, -4 }, { -2148, 10, -4 }, { 11169, 10, -4 }, { 21086, 10, -4 }, { -2999, 10, -4 }, { 13133, 10, -4 }, { 627, 10, -4 }, { -6583, 10, -4 }, { -19758, 10, -4 }, { -9356, 10, -4 }, { -423, 10, -4 }, { -16813, 10, -4 }, { -2484, 10, -3 }, { 28188, 10, -4 }, { 5991, 10, -4 }, { -2299, 10, -4 }, { -2116, 10, -4 }, { -38838, 10, -4 }, { 4582, 10, -4 }, { 6117, 10, -4 }, { 2148, 10, -4 }, { 4891, 10, -4 }, { 9382, 10, -4 }, { 13069, 10, -4 }, { 6997, 10, -4 }, { 11903, 10, -4 }, { 14393, 10, -4 }, { 12671, 10, -4 }, { 17238, 10, -4 }, { -712, 10, -3 }, { -20236, 10, -4 }, { -6509, 10, -4 }, { 21289, 10, -4 }, { 35619, 10, -4 }, { 33643, 10, -4 }, { 6696, 10, -4 }, { 16079, 10, -4 }, { 2095, 10, -4 }, { 3713, 10, -3 }, { -9627, 10, -4 }, { -11004, 10, -4 }, { -41856, 10, -4 }, { -4586, 10, -3 }, { -39865, 10, -4 }, { -30783, 10, -4 }, { 12611, 10, -4 }, { -16358, 10, -4 }, { 14519, 10, -4 }, { -5621, 10, -4 }, { -3124, 10, -4 }, { 17091, 10, -4 }, { 21106, 10, -4 }, { -688, 10, -4 }, { 10253, 10, -4 }, { 21159, 10, -4 }, { 3631, 10, -4 }, { 21958, 10, -4 }, { 19412, 10, -4 }, { 7391, 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 "00A744A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1182508, 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 { 71095, 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 { "10076449 9 17987254381239611628", "10863032 1 17974579296561316541", "11578080 2 17028522851725013356", "12035758 1 17275386525201464258", "12422481 6 17560805381454204310", "12788726 201 18059029353339222392", "131258 38 17905032999882144131", "13140716 1 17345462855014829720", "13782708 43 18259702319677551875", "14068700 675 18260269646429176410", "14713325 29 18117550730746465476", "14955137 171 17489877058713989035", "15324884 4 18122871405058137625", "16945 1 18060416893636346596", "19319366 153 17979078515818261540", "19958102 18 13046509658699808290", "20691752 17 9581034979622198783", "20771845 140 17274278256752920871", "20905425 154 17987813903513660413", "3380486 77 18267324172861491366", "392239 28 18338808831295241563", "4112364 45 13829567721706200803", "465052 167 18337398261172148007", "469060 322 18189344476537783290", "484985 159 17897433996376580838", "5265222 85 17774995788144329502", "57527358 35 18113057146677180101", "9896288 288 17986394378014496794" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69391, 10, -2 }, { 1159, 10, -2 }, { 406, 10, -2 }, { 279, 10, -2 }, { 649, 10, -2 }, { 49, 10, -2 }, { 13, 10, -1 }, { 1894, 10, -2 }, { -673, 10, -2 }, { -147, 10, -2 }, { -138, 10, -2 }, { -1, 10, -2 }, { -95, 10, -2 }, { 25, 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 { 1493617, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 375, 10, 0 } } } } }, 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, 14, 13, 12, 7, 6, 15, 11, 9, 8, 5, 16, 4, 10, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.68", "10 0.12", "11 0.12", "12 0.14", "13 0.34", "14 0.42", "15 0.45", "16 -0.12", "17 0.49", "18 0.49", "2 -0.68", "20 0.49", "21 -0.06", "22 -0.12", "25 0.08", "26 -0.14", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.29", "34 -0.29", "35 0.14", "36 0.14", "4 -0.57", "48 0.4", "49 0.4", "5 -0.57", "50 0.15", "54 0.45", "55 0.15", "56 0.45", "57 0.15", "58 0.15", "59 0.15", "6 -0.53", "60 0.15", "61 0.15", "62 0.15", "7 -0.57", "8 -0.53" } }, { 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 { 54, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 35 hydrophobe", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "6 9 10 14 18 21 22 rings", "8 9 10 11 12 13 15 16 17 rings" } } }, count { heavy-atom 36, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }