PC-Compounds ::= { { id { id cid 56401173 }, 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 }, element { cl, s, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 18, 11, 13, 7, 9, 12, 13, 24, 7, 14, 25, 26, 27, 28, 10, 15, 16, 10, 17, 29, 12, 20, 21, 18, 24, 30, 31, 18, 32, 19, 33, 19, 34, 35, 22, 36, 23, 37, 23, 38, 39 }, order { single, single, single, single, single, single, double, triple, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 8, lbottom 32, right 18, rtop 1, rbottom 13, 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 }, conformers { { x { { -4198, 10, -3 }, { -9086, 10, -4 }, { 10467, 10, -4 }, { -17546, 10, -4 }, { 64886, 10, -4 }, { 31839, 10, -4 }, { 16999, 10, -4 }, { -24108, 10, -4 }, { -2586, 10, -4 }, { -10732, 10, -4 }, { -382, 10, -4 }, { -6418, 10, -4 }, { -19835, 10, -4 }, { 39444, 10, -4 }, { -3269, 10, -3 }, { -2934, 10, -3 }, { -7818, 10, -4 }, { -30346, 10, -4 }, { -21194, 10, -4 }, { 1097, 10, -3 }, { -877, 10, -4 }, { 16253, 10, -4 }, { 10423, 10, -4 }, { 53657, 10, -4 }, { 3602, 10, -3 }, { 33086, 10, -4 }, { 13059, 10, -4 }, { 15565, 10, -4 }, { -6958, 10, -4 }, { 38473, 10, -4 }, { 35091, 10, -4 }, { -41381, 10, -4 }, { -39745, 10, -4 }, { -1521, 10, -4 }, { -25266, 10, -4 }, { 15578, 10, -4 }, { -535, 10, -3 }, { 25038, 10, -4 }, { 14673, 10, -4 } }, y { { -12939, 10, -4 }, { -20041, 10, -4 }, { 29213, 10, -4 }, { -14575, 10, -4 }, { 7849, 10, -4 }, { 18852, 10, -4 }, { 18506, 10, -4 }, { 17284, 10, -4 }, { 27353, 10, -4 }, { 19187, 10, -4 }, { -26772, 10, -4 }, { -22726, 10, -4 }, { -12531, 10, -4 }, { 7533, 10, -4 }, { 8684, 10, -4 }, { 23547, 10, -4 }, { 33617, 10, -4 }, { -4717, 10, -4 }, { 31711, 10, -4 }, { -35035, 10, -4 }, { -27122, 10, -4 }, { -39243, 10, -4 }, { -3535, 10, -3 }, { 7717, 10, -4 }, { 28584, 10, -4 }, { 18262, 10, -4 }, { 875, 10, -3 }, { 19728, 10, -4 }, { 14559, 10, -4 }, { 8444, 10, -4 }, { -2126, 10, -4 }, { 13567, 10, -4 }, { 22152, 10, -4 }, { 39986, 10, -4 }, { 36584, 10, -4 }, { -3811, 10, -3 }, { -24137, 10, -4 }, { -45642, 10, -4 }, { -3872, 10, -3 } }, z { { -21806, 10, -4 }, { -17127, 10, -4 }, { -16, 10, -4 }, { 6616, 10, -4 }, { -3666, 10, -4 }, { -3444, 10, -4 }, { -682, 10, -3 }, { -1016, 10, -4 }, { 3363, 10, -4 }, { -4482, 10, -4 }, { -3852, 10, -4 }, { 8094, 10, -4 }, { -6146, 10, -4 }, { -1029, 10, -3 }, { -9278, 10, -4 }, { 10298, 10, -4 }, { 14676, 10, -4 }, { -11455, 10, -4 }, { 18145, 10, -4 }, { -3996, 10, -4 }, { 20312, 10, -4 }, { 8234, 10, -4 }, { 20242, 10, -4 }, { -6586, 10, -4 }, { -6333, 10, -4 }, { 7451, 10, -4 }, { -3681, 10, -4 }, { -17618, 10, -4 }, { -13563, 10, -4 }, { -21169, 10, -4 }, { -7469, 10, -4 }, { -13622, 10, -4 }, { 13129, 10, -4 }, { 20828, 10, -4 }, { 26956, 10, -4 }, { -13333, 10, -4 }, { 29751, 10, -4 }, { 8344, 10, -4 }, { 29657, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035C9D1500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635583, 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 { 30519, 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 { "107951 10 16878212173388175595", "12156800 1 12242622450008082042", "12363563 72 14438638107867383267", "12712778 12 18118669153790342936", "12788726 201 18342178929387696768", "14251740 79 18410574024181073724", "14251757 5 18046924946172461628", "14659021 117 18053369175090626808", "14931854 50 18410004455682660246", "15322534 239 18337119964935583734", "15419008 42 15598054414775906518", "16120349 306 18338232657643801136", "16719943 64 18334857251683637762", "167882 2 17829603964223445453", "17627616 140 18117278048037204018", "17974551 9 16900220200172519299", "20775438 99 16472583869605836422", "20832881 197 18057041531200700725", "23466295 7 17825967084795593480", "25265897 201 17411034542120553898", "3027735 51 18411705391264467672", "3383291 50 18266175218087850730", "3797600 57 16315617074644448967", "445580 42 18189903196196337680", "5282940 2 18192429675768137976", "57091435 65 17903649488331953730", "57527585 103 18044685175845039766", "6287921 2 17552349978143727290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4838, 10, -1 }, { 752, 10, -2 }, { 598, 10, -2 }, { 19, 10, -1 }, { 119, 10, -1 }, { 186, 10, -2 }, { -42, 10, -2 }, { -44, 10, -1 }, { 388, 10, -2 }, { 9, 10, -1 }, { -292, 10, -2 }, { -104, 10, -2 }, { 95, 10, -2 }, { -297, 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 { 1016424, 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 "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 112, 16, 119, 72, 10, 44, 95, 49, 154, 85, 13, 56, 40, 130, 41, 132, 121, 63, 20, 135, 5, 116, 28, 51, 9, 55, 125, 19, 102, 69, 87, 143, 21, 23, 120, 42, 80, 31, 60, 97, 50, 14, 35, 145, 133, 126, 15, 6, 82, 12, 58, 138, 53, 149, 94, 24, 81, 91, 67, 90, 136, 11, 76, 57, 134, 153, 139, 25, 152, 118, 64, 104, 52, 83, 38, 128, 142, 54, 65, 34, 88, 47, 92, 62, 127, 43, 137, 122, 70, 99, 117, 140, 4, 114, 59, 74, 93, 37, 7, 27, 61, 17, 107, 79, 115, 100, 71, 131, 22, 86, 151, 156, 66, 8, 39, 18, 78, 48, 75, 147, 68, 141, 46, 111, 124, 77, 155, 144, 150, 148, 89, 32, 98, 96, 101, 103, 73, 29, 108, 146, 129, 30, 45, 109, 33, 3, 123, 105, 110, 26, 2, 106, 113, 36, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.14", "10 -0.15", "11 0.04", "12 0.23", "13 0.33", "14 0.2", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.19", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.36", "29 0.15", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.56", "7 0.28", "8 0.03", "9 0.08" } }, { 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 { 6, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 4 11 12 13 rings", "6 11 12 20 21 22 23 rings", "6 8 9 10 16 17 19 rings" } } }, count { heavy-atom 24, 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 1 } } }