PC-Compounds ::= { { id { id cid 44202190 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 5, 40, 17, 19, 20, 23, 28, 29, 6, 7, 11, 8, 30, 31, 9, 32, 33, 10, 34, 35, 10, 36, 37, 38, 39, 12, 13, 14, 16, 15, 41, 17, 20, 18, 42, 18, 43, 21, 22, 22, 24, 25, 44, 26, 27, 26, 45, 27, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { 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, triple, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -68059, 10, -4 }, { 16928, 10, -4 }, { 2002, 10, -4 }, { 80517, 10, -4 }, { -65172, 10, -4 }, { -70759, 10, -4 }, { -71758, 10, -4 }, { -70288, 10, -4 }, { -71286, 10, -4 }, { -77078, 10, -4 }, { -50513, 10, -4 }, { -38572, 10, -4 }, { -24349, 10, -4 }, { -16274, 10, -4 }, { -2397, 10, -4 }, { -1859, 10, -3 }, { 3372, 10, -4 }, { -4726, 10, -4 }, { 25225, 10, -4 }, { 6377, 10, -4 }, { 39608, 10, -4 }, { 20881, 10, -4 }, { 66781, 10, -4 }, { 47301, 10, -4 }, { 45503, 10, -4 }, { 60887, 10, -4 }, { 59089, 10, -4 }, { 88596, 10, -4 }, { 86754, 10, -4 }, { -65364, 10, -4 }, { -81175, 10, -4 }, { -8225, 10, -3 }, { -67071, 10, -4 }, { -59878, 10, -4 }, { -75217, 10, -4 }, { -7691, 10, -3 }, { -60941, 10, -4 }, { -87833, 10, -4 }, { -75982, 10, -4 }, { -77714, 10, -4 }, { -20794, 10, -4 }, { -2479, 10, -3 }, { -325, 10, -4 }, { 27575, 10, -4 }, { 42872, 10, -4 }, { 39648, 10, -4 }, { 66435, 10, -4 }, { 63203, 10, -4 }, { 99016, 10, -4 }, { 88788, 10, -4 }, { 84927, 10, -4 }, { 97429, 10, -4 }, { 82239, 10, -4 }, { 8604, 10, -3 } }, y { { -13192, 10, -4 }, { 5768, 10, -4 }, { -32114, 10, -4 }, { 7457, 10, -4 }, { -3137, 10, -4 }, { -7744, 10, -4 }, { 10004, 10, -4 }, { 3187, 10, -4 }, { 2089, 10, -3 }, { 15994, 10, -4 }, { -1681, 10, -4 }, { -5, 10, -2 }, { 908, 10, -4 }, { -10421, 10, -4 }, { -8946, 10, -4 }, { 13613, 10, -4 }, { 3735, 10, -4 }, { 15043, 10, -4 }, { -5284, 10, -4 }, { -20698, 10, -4 }, { -197, 10, -3 }, { -17979, 10, -4 }, { 429, 10, -3 }, { -575, 10, -3 }, { 4939, 10, -4 }, { -2621, 10, -4 }, { 807, 10, -3 }, { 3575, 10, -4 }, { 14567, 10, -4 }, { -16617, 10, -4 }, { -10995, 10, -4 }, { 8092, 10, -4 }, { 13699, 10, -4 }, { 5336, 10, -4 }, { -395, 10, -4 }, { 29647, 10, -4 }, { 24195, 10, -4 }, { 14183, 10, -4 }, { 23798, 10, -4 }, { -14243, 10, -4 }, { -20307, 10, -4 }, { 22509, 10, -4 }, { 24971, 10, -4 }, { -26476, 10, -4 }, { -11098, 10, -4 }, { 7936, 10, -4 }, { -5771, 10, -4 }, { 13452, 10, -4 }, { 6764, 10, -4 }, { -7316, 10, -4 }, { 8216, 10, -4 }, { 1625, 10, -3 }, { 24453, 10, -4 }, { 8858, 10, -4 } }, z { { -14572, 10, -4 }, { -1322, 10, -4 }, { 109, 10, -4 }, { 1508, 10, -4 }, { -4844, 10, -4 }, { 8714, 10, -4 }, { -9335, 10, -4 }, { 19392, 10, -4 }, { 1386, 10, -4 }, { 14625, 10, -4 }, { -4224, 10, -4 }, { -3709, 10, -4 }, { -3092, 10, -4 }, { -2022, 10, -4 }, { -1416, 10, -4 }, { -3554, 10, -4 }, { -1873, 10, -4 }, { -2946, 10, -4 }, { -196, 10, -4 }, { -308, 10, -4 }, { 247, 10, -4 }, { 266, 10, -4 }, { 1084, 10, -4 }, { 11252, 10, -4 }, { -1034, 10, -3 }, { 11671, 10, -4 }, { -9922, 10, -4 }, { 12898, 10, -4 }, { -9476, 10, -4 }, { 1228, 10, -3 }, { 7435, 10, -4 }, { -11976, 10, -4 }, { -18551, 10, -4 }, { 22085, 10, -4 }, { 28502, 10, -4 }, { -2052, 10, -4 }, { 2905, 10, -4 }, { 13441, 10, -4 }, { 22238, 10, -4 }, { -15069, 10, -4 }, { -1666, 10, -4 }, { -4386, 10, -4 }, { -3313, 10, -4 }, { 1027, 10, -4 }, { 19621, 10, -4 }, { -18999, 10, -4 }, { 20453, 10, -4 }, { -18404, 10, -4 }, { 11747, 10, -4 }, { 14088, 10, -4 }, { 22121, 10, -4 }, { -7668, 10, -4 }, { -10864, 10, -4 }, { -18802, 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 "02A278CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831707, 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 { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18040999539795865547", "10050765 1 18048875195535618461", "106641 1 16805605893325847448", "10906281 52 18335433352499982207", "11135926 11 18334287661273369071", "11181472 205 16056333730085019426", "11315181 36 18272930519545855709", "11456790 92 18259698991768955344", "11638347 137 16008743590360545760", "12089408 11 18410571804099310188", "12166972 35 11314320438339540615", "12522641 33 17989489606716733606", "12539765 74 18059864973712446718", "12838862 33 18337936957423987572", "14251764 18 18333448746659118212", "14294032 229 18341041960896166445", "14428016 248 18409173229382875980", "14849402 71 18338802324763081865", "14856354 85 18412262874663745839", "14937079 2 18336546135725071748", "15131766 46 14331406827962063592", "15183329 4 18413387627613846885", "1577012 14 18131348584005155871", "15849732 13 17676485064611313366", "1754908 1 15719391750354835552", "19841028 212 15936958640762192096", "21521721 280 18410014368182562992", "22224240 67 18411696595430083610", "22311459 1 18409728473705447716", "24771293 8 18413108351164604197", "249057 3 15267054883080298044", "3178227 256 18260555532147266033", "335352 9 18337388339955567012", "350125 39 18409727357003914421", "3633792 109 14405193867706428606", "397830 11 14996862025020377581", "4073 2 18261116245251342979", "4093350 32 17560806481029369598", "4098825 35 15123521272077902618", "4169191 19 18410291389948217445", "4340502 62 16515404053691261082", "5104073 3 18118119169905026587", "5758199 1 18342458136273476739", "59682541 35 18334015020579526105", "6009941 240 15267340751476120501", "6081469 158 14261359046732834424" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57422, 10, -2 }, { 286, 10, -1 }, { 188, 10, -2 }, { 122, 10, -2 }, { 71, 10, -1 }, { 76, 10, -2 }, { -35, 10, -2 }, { -1206, 10, -2 }, { -543, 10, -2 }, { -101, 10, -2 }, { 13, 10, -2 }, { -79, 10, -2 }, { -15, 10, -2 }, { -143, 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 { 1247344, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3111, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 1, 6, 4, 7, 3, 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 { "33", "1 -0.68", "11 -0.2", "12 -0.07", "13 0.07", "14 -0.15", "15 0.09", "16 -0.15", "17 0.08", "18 -0.15", "19 0.05", "2 -0.16", "20 0.47", "21 0.03", "22 -0.14", "23 0.1", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.37", "29 0.37", "3 -0.57", "4 -0.84", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.48" } }, { 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 { 32, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "6 13 14 15 16 17 18 rings", "6 2 15 17 19 20 22 rings", "6 21 23 24 25 26 27 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }