PC-Compounds ::= { { id { id cid 51692887 }, 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 }, element { o, o, o, o, o, 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, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 45, 14, 47, 15, 48, 20, 52, 20, 7, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 16, 35, 36, 17, 37, 15, 17, 38, 18, 39, 20, 40, 41, 42, 19, 43, 44, 21, 46, 22, 49, 23, 50, 51, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, double, single, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 13, bottom 9, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 15, bottom 17, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 18, below 39, parity clockwise, type tetrahedral }, planar { left 13, ltop 11, lbottom 37, right 17, rtop 42, rbottom 14, parity opposite, type planar }, planar { left 19, ltop 18, lbottom 46, right 21, rtop 22, rbottom 49, 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, 52, 53, 54, 55 }, conformers { { x { { -29429, 10, -4 }, { -45343, 10, -4 }, { -44347, 10, -4 }, { 76273, 10, -4 }, { 57987, 10, -4 }, { 1411, 10, -3 }, { -964, 10, -4 }, { 21321, 10, -4 }, { -8745, 10, -4 }, { 36504, 10, -4 }, { -2382, 10, -3 }, { 4432, 10, -3 }, { -31058, 10, -4 }, { -46206, 10, -4 }, { -41719, 10, -4 }, { 5951, 10, -3 }, { -38512, 10, -4 }, { -27153, 10, -4 }, { -24157, 10, -4 }, { 64099, 10, -4 }, { -12212, 10, -4 }, { -385, 10, -4 }, { -76, 10, -4 }, { 15995, 10, -4 }, { 18123, 10, -4 }, { -2768, 10, -4 }, { -4818, 10, -4 }, { 17367, 10, -4 }, { 19159, 10, -4 }, { -7139, 10, -4 }, { -4458, 10, -4 }, { 40411, 10, -4 }, { 38531, 10, -4 }, { -25281, 10, -4 }, { 42004, 10, -4 }, { 40651, 10, -4 }, { -30125, 10, -4 }, { -5674, 10, -3 }, { -4821, 10, -3 }, { 6312, 10, -3 }, { 64182, 10, -4 }, { -39301, 10, -4 }, { -20758, 10, -4 }, { -24611, 10, -4 }, { -38869, 10, -4 }, { -32064, 10, -4 }, { -5143, 10, -3 }, { -42241, 10, -4 }, { -10919, 10, -4 }, { 8735, 10, -4 }, { -163, 10, -4 }, { 79374, 10, -4 }, { 352, 10, -4 }, { 8784, 10, -4 }, { -8894, 10, -4 } }, y { { 43612, 10, -4 }, { 1294, 10, -4 }, { -17469, 10, -4 }, { 4652, 10, -4 }, { -4431, 10, -4 }, { 19863, 10, -4 }, { 18728, 10, -4 }, { 6996, 10, -4 }, { 31313, 10, -4 }, { 7625, 10, -4 }, { 3093, 10, -3 }, { -5071, 10, -4 }, { 20243, 10, -4 }, { -199, 10, -4 }, { -14575, 10, -4 }, { -4068, 10, -4 }, { 10712, 10, -4 }, { -18205, 10, -4 }, { -32884, 10, -4 }, { -1383, 10, -4 }, { -38262, 10, -4 }, { -3029, 10, -3 }, { -29131, 10, -4 }, { 21945, 10, -4 }, { 28305, 10, -4 }, { 16661, 10, -4 }, { 10123, 10, -4 }, { -1378, 10, -4 }, { 477, 10, -3 }, { 33338, 10, -4 }, { 39981, 10, -4 }, { 15935, 10, -4 }, { 10205, 10, -4 }, { 29659, 10, -4 }, { -7738, 10, -4 }, { -13331, 10, -4 }, { 20593, 10, -4 }, { 1025, 10, -4 }, { -21273, 10, -4 }, { 4032, 10, -4 }, { -13409, 10, -4 }, { 10687, 10, -4 }, { -13437, 10, -4 }, { -13827, 10, -4 }, { 43409, 10, -4 }, { -39447, 10, -4 }, { -5142, 10, -4 }, { -26837, 10, -4 }, { -49005, 10, -4 }, { -35314, 10, -4 }, { -20331, 10, -4 }, { 6284, 10, -4 }, { -39012, 10, -4 }, { -23523, 10, -4 }, { -23916, 10, -4 } }, z { { 588, 10, -4 }, { -19048, 10, -4 }, { 12208, 10, -4 }, { -7203, 10, -4 }, { -17126, 10, -4 }, { 2766, 10, -4 }, { 5187, 10, -4 }, { 6837, 10, -4 }, { 1185, 10, -4 }, { 4936, 10, -4 }, { 4081, 10, -4 }, { 858, 10, -3 }, { -3641, 10, -4 }, { -4836, 10, -4 }, { -1533, 10, -4 }, { 7167, 10, -4 }, { 218, 10, -3 }, { -4855, 10, -4 }, { -5902, 10, -4 }, { -6981, 10, -4 }, { -3006, 10, -4 }, { 1631, 10, -4 }, { 16788, 10, -4 }, { -7833, 10, -4 }, { 8498, 10, -4 }, { 15809, 10, -4 }, { -415, 10, -4 }, { 96, 10, -3 }, { 17358, 10, -4 }, { -9493, 10, -4 }, { 6393, 10, -4 }, { 10948, 10, -4 }, { -5527, 10, -4 }, { 14875, 10, -4 }, { 18966, 10, -4 }, { 2359, 10, -4 }, { -14461, 10, -4 }, { -2027, 10, -4 }, { -7343, 10, -4 }, { 13612, 10, -4 }, { 10465, 10, -4 }, { 13035, 10, -4 }, { 2646, 10, -4 }, { -14588, 10, -4 }, { 2928, 10, -4 }, { -9438, 10, -4 }, { -2306, 10, -3 }, { 13734, 10, -4 }, { -401, 10, -3 }, { -1812, 10, -4 }, { -2926, 10, -4 }, { -16366, 10, -4 }, { 21498, 10, -4 }, { 19941, 10, -4 }, { 20646, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0314C55700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 183464, 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 { 50807, 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 { "10429389 16 17986971665154639598", "10670039 82 18410289199098145490", "11056379 131 18269558243430987304", "11200772 71 18189066437993930036", "11513181 2 17986098630809513319", "11756154 5 18115873077618003587", "12788726 201 18408601457629517002", "14251740 79 18413389851641762122", "14251757 17 17987524719002321942", "14251757 5 18336269049987905954", "14289585 56 17168140088567430060", "14461889 52 18059562613037821016", "14931854 50 18338219497705510463", "15183329 4 18413386558014366618", "15927050 60 17983572997509526901", "16719943 64 18410288095075519554", "17627616 140 18193275187388994570", "21796203 349 17974607785380344825", "23559900 14 18270389624576752488", "395649 100 18336549413359066110", "437795 70 18343020034070979110", "56633871 153 18126288786361178635", "59755656 215 18341889667118158247", "6437827 68 18340767040593891570", "7226269 152 18408886260958137198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 1455, 10, -2 }, { 515, 10, -2 }, { 12, 10, -1 }, { 2955, 10, -2 }, { 1, 10, -2 }, { -13, 10, -2 }, { -2, 10, -1 }, { -443, 10, -2 }, { -676, 10, -2 }, { 55, 10, -2 }, { 38, 10, -2 }, { -51, 10, -2 }, { -7, 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 { 836791, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2736, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 103, 118, 122, 40, 77, 115, 29, 24, 114, 14, 49, 83, 36, 5, 25, 18, 88, 23, 48, 120, 71, 110, 76, 15, 1, 86, 72, 42, 55, 95, 64, 7, 52, 96, 92, 47, 79, 12, 94, 63, 119, 58, 90, 97, 11, 56, 91, 21, 102, 26, 67, 33, 34, 13, 84, 3, 46, 74, 104, 16, 75, 28, 30, 65, 85, 60, 39, 45, 78, 66, 38, 93, 107, 19, 44, 106, 8, 99, 80, 100, 116, 70, 32, 113, 87, 4, 109, 35, 117, 50, 61, 27, 112, 53, 10, 98, 9, 82, 59, 54, 17, 6, 51, 37, 22, 81, 69, 111, 89, 31, 101, 43, 108, 62, 105, 68, 121, 57, 73, 41, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "11 0.42", "13 -0.29", "14 0.42", "15 0.28", "16 0.06", "17 -0.29", "18 0.14", "19 -0.29", "2 -0.68", "20 0.66", "21 -0.29", "22 0.14", "3 -0.68", "37 0.15", "4 -0.65", "42 0.15", "45 0.4", "46 0.15", "47 0.4", "48 0.4", "49 0.15", "5 -0.57", "52 0.5" } }, { 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 { 14, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 20 anion" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }