PC-Compounds ::= { { id { id cid 7909617 }, 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 }, element { o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 24, 28, 10, 14, 7, 10, 33, 9, 14, 36, 7, 8, 29, 30, 31, 32, 11, 12, 10, 17, 15, 34, 16, 35, 14, 20, 21, 19, 38, 19, 39, 24, 37, 22, 23, 25, 42, 22, 40, 23, 41, 43, 44, 26, 45, 46, 47, 27, 48, 28, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 5, lbottom 10, right 17, rtop 24, rbottom 37, 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 }, conformers { { x { { -38187, 10, -4 }, { -262, 10, -4 }, { 9676, 10, -4 }, { 6566, 10, -4 }, { -12316, 10, -4 }, { 29444, 10, -4 }, { 18386, 10, -4 }, { 34229, 10, -4 }, { -13641, 10, -4 }, { -1878, 10, -4 }, { 44757, 10, -4 }, { 28128, 10, -4 }, { -106, 10, -3 }, { -676, 10, -4 }, { 49183, 10, -4 }, { 32554, 10, -4 }, { -24806, 10, -4 }, { -178, 10, -3 }, { 43081, 10, -4 }, { 7098, 10, -4 }, { -9576, 10, -4 }, { 6738, 10, -4 }, { -9937, 10, -4 }, { -36874, 10, -4 }, { -2151, 10, -4 }, { -48464, 10, -4 }, { -57477, 10, -4 }, { -50753, 10, -4 }, { 25925, 10, -4 }, { 37907, 10, -4 }, { 1533, 10, -3 }, { 21984, 10, -4 }, { 3993, 10, -4 }, { 49574, 10, -4 }, { 19933, 10, -4 }, { -20507, 10, -4 }, { -24855, 10, -4 }, { 57371, 10, -4 }, { 27792, 10, -4 }, { 13775, 10, -4 }, { -15834, 10, -4 }, { 46515, 10, -4 }, { 13151, 10, -4 }, { -16543, 10, -4 }, { -1, 10, -4 }, { -12049, 10, -4 }, { 5247, 10, -4 }, { -50286, 10, -4 }, { -67607, 10, -4 }, { -53362, 10, -4 } }, y { { 2702, 10, -4 }, { 25118, 10, -4 }, { -216, 10, -4 }, { 27428, 10, -4 }, { 159, 10, -3 }, { 33001, 10, -4 }, { 35273, 10, -4 }, { 18697, 10, -4 }, { 15133, 10, -4 }, { 22951, 10, -4 }, { 14614, 10, -4 }, { 9558, 10, -4 }, { -19937, 10, -4 }, { -5275, 10, -4 }, { 1392, 10, -4 }, { -3665, 10, -4 }, { 22058, 10, -4 }, { -47463, 10, -4 }, { -7747, 10, -4 }, { -28435, 10, -4 }, { -25204, 10, -4 }, { -42198, 10, -4 }, { -38966, 10, -4 }, { 16127, 10, -4 }, { -62176, 10, -4 }, { 22589, 10, -4 }, { 12484, 10, -4 }, { 567, 10, -4 }, { 35918, 10, -4 }, { 39622, 10, -4 }, { 45792, 10, -4 }, { 32981, 10, -4 }, { 25851, 10, -4 }, { 21636, 10, -4 }, { 12596, 10, -4 }, { -3509, 10, -4 }, { 32853, 10, -4 }, { -1791, 10, -4 }, { -10784, 10, -4 }, { -24521, 10, -4 }, { -18939, 10, -4 }, { -18046, 10, -4 }, { -48715, 10, -4 }, { -42945, 10, -4 }, { -67732, 10, -4 }, { -65374, 10, -4 }, { -64934, 10, -4 }, { 33244, 10, -4 }, { 13729, 10, -4 }, { -9754, 10, -4 } }, z { { 374, 10, -3 }, { -22669, 10, -4 }, { -11571, 10, -4 }, { -661, 10, -4 }, { -4232, 10, -4 }, { 6871, 10, -4 }, { -3407, 10, -4 }, { 7303, 10, -4 }, { -5629, 10, -4 }, { -10678, 10, -4 }, { -885, 10, -4 }, { 15894, 10, -4 }, { -4918, 10, -4 }, { -7308, 10, -4 }, { -484, 10, -4 }, { 16298, 10, -4 }, { -2725, 10, -4 }, { -441, 10, -4 }, { 8109, 10, -4 }, { -1239, 10, -3 }, { 4793, 10, -4 }, { -10151, 10, -4 }, { 7031, 10, -4 }, { 2113, 10, -4 }, { 1957, 10, -4 }, { 5735, 10, -4 }, { 9852, 10, -4 }, { 8454, 10, -4 }, { 16854, 10, -4 }, { 4646, 10, -4 }, { -3299, 10, -4 }, { -13503, 10, -4 }, { 9041, 10, -4 }, { -7636, 10, -4 }, { 22352, 10, -4 }, { -1106, 10, -4 }, { -41, 10, -2 }, { -6869, 10, -4 }, { 22975, 10, -4 }, { -20021, 10, -4 }, { 11078, 10, -4 }, { 8412, 10, -4 }, { -16027, 10, -4 }, { 1469, 10, -3 }, { -7234, 10, -4 }, { 5388, 10, -4 }, { 9537, 10, -4 }, { 548, 10, -3 }, { 13397, 10, -4 }, { 10285, 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 "0078B0F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 691727, 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 { 40599, 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 18194381493644425410", "10316853 100 18339655498313982511", "11115154 58 16979237655797249207", "11513181 2 18058171798583122102", "11719270 70 18409450302413201285", "12788726 201 17768511034960077711", "12839892 36 18410013265035350753", "13140716 1 18411704318092648069", "13692114 37 18267312104921930659", "14866123 147 18339355374621284714", "150020 26 17762308363687474442", "16110190 28 18336815477613720216", "16728300 4 17390202859976843050", "17818456 19 17977949317133591487", "19930381 70 18122623847300214594", "20028762 73 18271518775921258471", "20739085 24 18334863783453793013", "22956985 138 17902794054910817867", "23559900 14 17541381233223413351", "345986 75 17110699719350984874", "42626532 9 16322027115729226883", "4616759 239 16102183051031195115", "6442390 28 18411982446867705522", "653340 110 17621029194099362280", "79837 15 18268713990420184515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54866, 10, -2 }, { 902, 10, -2 }, { 718, 10, -2 }, { 133, 10, -2 }, { 56, 10, -1 }, { 1278, 10, -2 }, { -15, 10, -2 }, { -847, 10, -2 }, { 435, 10, -2 }, { -15, 10, -2 }, { -68, 10, -2 }, { -39, 10, -2 }, { -27, 10, -2 }, { 19, 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 { 1180829, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3003, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 108, 35, 93, 45, 67, 49, 38, 87, 109, 68, 12, 19, 75, 59, 104, 61, 29, 98, 83, 21, 66, 42, 96, 17, 80, 40, 36, 55, 112, 14, 20, 11, 86, 101, 48, 77, 94, 41, 22, 111, 97, 56, 7, 39, 3, 106, 34, 100, 90, 88, 79, 27, 78, 81, 54, 25, 76, 50, 63, 31, 58, 82, 91, 73, 105, 10, 89, 57, 62, 102, 6, 23, 33, 70, 32, 28, 46, 92, 13, 71, 26, 16, 99, 69, 60, 30, 37, 2, 65, 9, 24, 74, 95, 84, 4, 72, 53, 85, 110, 43, 15, 5, 107, 18, 47, 51, 52, 103, 44, 8 } } } } }, 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 -0.28", "10 0.62", "11 -0.15", "12 -0.15", "13 0.09", "14 0.54", "15 -0.15", "16 -0.15", "17 -0.11", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.09", "25 0.14", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.57", "33 0.37", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.54", "50 0.15", "6 0.14", "7 0.3", "8 -0.14", "9 0.12" } }, { 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 { 9, 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", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 24 26 27 28 rings", "6 13 18 20 21 22 23 rings", "6 8 11 12 15 16 19 rings" } } }, count { heavy-atom 28, 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 4 } } }