PC-Compounds ::= { { id { id cid 51486338 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 13, 13, 13, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 18, 11, 12, 21, 25, 22, 26, 9, 12, 28, 11, 17, 34, 14, 16, 11, 13, 27, 12, 14, 29, 30, 31, 32, 33, 18, 16, 19, 20, 24, 35, 36, 37, 21, 38, 23, 39, 22, 23, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 11, bottom 13, below 27, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 1054, 10, -3 }, { -24297, 10, -4 }, { -39674, 10, -4 }, { 33861, 10, -4 }, { 57121, 10, -4 }, { -31435, 10, -4 }, { -46546, 10, -4 }, { 1706, 10, -4 }, { -41221, 10, -4 }, { -20108, 10, -4 }, { -36202, 10, -4 }, { -31478, 10, -4 }, { -4366, 10, -3 }, { -7654, 10, -4 }, { 23415, 10, -4 }, { 11721, 10, -4 }, { -44314, 10, -4 }, { -4621, 10, -4 }, { 23044, 10, -4 }, { 35089, 10, -4 }, { 34344, 10, -4 }, { 46017, 10, -4 }, { 46389, 10, -4 }, { -42223, 10, -4 }, { 2155, 10, -3 }, { 68635, 10, -4 }, { -50597, 10, -4 }, { -23784, 10, -4 }, { -17727, 10, -4 }, { -23658, 10, -4 }, { -51209, 10, -4 }, { -47118, 10, -4 }, { -34499, 10, -4 }, { -56136, 10, -4 }, { -53074, 10, -4 }, { -35563, 10, -4 }, { -10378, 10, -4 }, { 1373, 10, -3 }, { 36122, 10, -4 }, { 5512, 10, -3 }, { -33418, 10, -4 }, { -50869, 10, -4 }, { -40805, 10, -4 }, { 19041, 10, -4 }, { 13435, 10, -4 }, { 22969, 10, -4 }, { 66788, 10, -4 }, { 72411, 10, -4 }, { 76498, 10, -4 } }, y { { -28534, 10, -4 }, { 14804, 10, -4 }, { -21999, 10, -4 }, { 2305, 10, -3 }, { 15563, 10, -4 }, { -6422, 10, -4 }, { 16649, 10, -4 }, { -16706, 10, -4 }, { 3827, 10, -4 }, { -27563, 10, -4 }, { 12386, 10, -4 }, { -18655, 10, -4 }, { 12306, 10, -4 }, { -26158, 10, -4 }, { -8623, 10, -4 }, { -17068, 10, -4 }, { 24553, 10, -4 }, { -33545, 10, -4 }, { 3287, 10, -4 }, { -1238, 10, -3 }, { 11443, 10, -4 }, { 7686, 10, -4 }, { -4226, 10, -4 }, { 3917, 10, -3 }, { 26159, 10, -4 }, { 10995, 10, -4 }, { -1071, 10, -4 }, { -4255, 10, -4 }, { -25476, 10, -4 }, { -37936, 10, -4 }, { 19996, 10, -4 }, { 6121, 10, -4 }, { 17405, 10, -4 }, { 14299, 10, -4 }, { 23345, 10, -4 }, { 20618, 10, -4 }, { -41384, 10, -4 }, { 5812, 10, -4 }, { -21637, 10, -4 }, { -7798, 10, -4 }, { 4058, 10, -3 }, { 43221, 10, -4 }, { 45029, 10, -4 }, { 18747, 10, -4 }, { 27642, 10, -4 }, { 35705, 10, -4 }, { 10417, 10, -4 }, { 1565, 10, -4 }, { 18472, 10, -4 } }, z { { 15384, 10, -4 }, { 3506, 10, -4 }, { 2675, 10, -4 }, { -12919, 10, -4 }, { 331, 10, -4 }, { -12447, 10, -4 }, { 984, 10, -3 }, { -5836, 10, -4 }, { -9929, 10, -4 }, { -10466, 10, -4 }, { 1626, 10, -4 }, { -5841, 10, -4 }, { -22315, 10, -4 }, { -2118, 10, -4 }, { 2046, 10, -4 }, { 2671, 10, -4 }, { 2172, 10, -3 }, { 9127, 10, -4 }, { -5205, 10, -4 }, { 8693, 10, -4 }, { -5805, 10, -4 }, { 841, 10, -4 }, { 809, 10, -3 }, { 18344, 10, -4 }, { -19419, 10, -4 }, { 7402, 10, -4 }, { -7041, 10, -4 }, { -18774, 10, -4 }, { -20967, 10, -4 }, { -10148, 10, -4 }, { -20366, 10, -4 }, { -30665, 10, -4 }, { -25511, 10, -4 }, { 7459, 10, -4 }, { 28168, 10, -4 }, { 26998, 10, -4 }, { 13841, 10, -4 }, { -10167, 10, -4 }, { 14273, 10, -4 }, { 13443, 10, -4 }, { 11992, 10, -4 }, { 12979, 10, -4 }, { 27478, 10, -4 }, { -27085, 10, -4 }, { -12213, 10, -4 }, { -24594, 10, -4 }, { 18183, 10, -4 }, { 3304, 10, -4 }, { 5925, 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 "03119E8200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 689904, 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 { 45678, 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 { "10906281 52 18041566949117550910", "12107183 9 18266451006649285146", "12390115 104 18408609170926868206", "12788726 201 18052557730892360821", "12978246 48 18262236728423034263", "13583140 156 17241045384484558403", "14251764 38 18057319707342367672", "14251764 75 17914346675693057393", "14466204 15 18114730621218531626", "14765038 42 18408892832411243108", "14950920 106 13984665845110013039", "15119646 57 16988857076711169753", "15163728 17 18059863830914068007", "15420108 30 17118610173654469466", "21033650 10 18197518387834182934", "21133410 221 14597457090512201677", "235170 7 14979944874664363565", "328310 18 16917077663003802355", "38570 142 18337123267317047758", "392239 28 17970361510408212539", "397830 11 11963671179855299644", "445580 125 18343028770150126806", "46194498 28 14691129601381791435", "474 4 18261105245101391899", "484985 159 8430325589093715945", "5048184 11 18200037214291356481", "5104073 3 18259979366901696530", "5895379 119 18341618169841105964", "6299153 45 18262222345342873778", "6328613 192 18189336935213976124", "6700243 42 17196887047118394710", "7064713 232 18342172224368812848", "7288768 16 18334869273086051323", "7808743 9 18201718414761820027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5005, 10, -1 }, { 1311, 10, -2 }, { 445, 10, -2 }, { 179, 10, -2 }, { 741, 10, -2 }, { 29, 10, -2 }, { -1, 10, -2 }, { -1132, 10, -2 }, { -229, 10, -2 }, { -342, 10, -2 }, { -129, 10, -2 }, { -207, 10, -2 }, { -128, 10, -2 }, { -347, 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 { 1028127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2921, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 129, 100, 61, 108, 59, 37, 94, 148, 28, 25, 118, 111, 114, 53, 63, 41, 51, 123, 155, 48, 102, 86, 144, 39, 137, 153, 67, 20, 134, 80, 35, 140, 5, 8, 105, 60, 50, 30, 17, 157, 69, 109, 95, 52, 79, 56, 112, 54, 82, 87, 22, 78, 46, 44, 107, 156, 14, 83, 113, 101, 159, 7, 135, 34, 77, 21, 2, 33, 66, 70, 142, 143, 91, 160, 31, 12, 32, 57, 97, 88, 124, 139, 26, 93, 36, 127, 98, 38, 73, 40, 19, 27, 15, 162, 10, 72, 29, 92, 158, 145, 89, 115, 24, 43, 165, 149, 163, 18, 122, 121, 13, 104, 42, 62, 120, 130, 45, 55, 49, 150, 138, 76, 85, 99, 74, 152, 75, 161, 106, 65, 146, 23, 68, 11, 110, 96, 64, 141, 126, 4, 81, 84, 125, 116, 9, 71, 131, 128, 58, 151, 132, 6, 117, 90, 136, 119, 147, 133, 47, 16, 1, 154, 164, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 0.24", "11 0.57", "12 0.57", "14 0.05", "15 0.05", "16 0.33", "17 0.3", "18 -0.11", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "25 0.28", "26 0.28", "28 0.37", "3 -0.57", "34 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.36", "6 -0.73", "7 -0.73", "8 -0.57", "9 0.36" } }, { 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 { 1, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 8 14 16 18 rings", "6 15 19 20 21 22 23 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }