PC-Compounds ::= { { id { id cid 10756719 }, 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 }, element { o, o, n, n, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 14, 16, 7, 9, 29, 8, 10, 32, 17, 44, 45, 7, 8, 23, 24, 25, 26, 27, 28, 11, 14, 12, 30, 31, 16, 18, 17, 33, 34, 14, 15, 19, 16, 20, 35, 36, 37, 38, 39, 21, 40, 22, 41, 22, 42, 43 }, order { double, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 18649, 10, -4 }, { 1626, 10, -3 }, { -5659, 10, -4 }, { -40506, 10, -4 }, { -52597, 10, -4 }, { -25213, 10, -4 }, { -14011, 10, -4 }, { -3415, 10, -3 }, { 4977, 10, -4 }, { -48864, 10, -4 }, { 4477, 10, -4 }, { -55588, 10, -4 }, { 30196, 10, -4 }, { 18012, 10, -4 }, { 29593, 10, -4 }, { 16753, 10, -4 }, { -4556, 10, -3 }, { -8111, 10, -4 }, { 42487, 10, -4 }, { 41266, 10, -4 }, { 54099, 10, -4 }, { 5349, 10, -3 }, { -31282, 10, -4 }, { -20877, 10, -4 }, { -18335, 10, -4 }, { -797, 10, -3 }, { -41822, 10, -4 }, { -28244, 10, -4 }, { -4223, 10, -4 }, { -42831, 10, -4 }, { -56688, 10, -4 }, { -46118, 10, -4 }, { -62049, 10, -4 }, { -62159, 10, -4 }, { -3914, 10, -3 }, { -39162, 10, -4 }, { -9054, 10, -4 }, { -17019, 10, -4 }, { -8157, 10, -4 }, { 43231, 10, -4 }, { 41051, 10, -4 }, { 63617, 10, -4 }, { 62532, 10, -4 }, { -4582, 10, -3 }, { -58446, 10, -4 } }, y { { -24949, 10, -4 }, { 2712, 10, -3 }, { -15127, 10, -4 }, { -9549, 10, -4 }, { 32098, 10, -4 }, { -27258, 10, -4 }, { -17457, 10, -4 }, { -22264, 10, -4 }, { -6517, 10, -4 }, { -4965, 10, -4 }, { 6632, 10, -4 }, { 8425, 10, -4 }, { -4729, 10, -4 }, { -12979, 10, -4 }, { 8843, 10, -4 }, { 15145, 10, -4 }, { 19689, 10, -4 }, { 14072, 10, -4 }, { -1062, 10, -3 }, { 16585, 10, -4 }, { -2893, 10, -4 }, { 10696, 10, -4 }, { -29121, 10, -4 }, { -36903, 10, -4 }, { -828, 10, -3 }, { -21856, 10, -4 }, { -29877, 10, -4 }, { -21328, 10, -4 }, { -23299, 10, -4 }, { -3835, 10, -4 }, { -12353, 10, -4 }, { -1053, 10, -3 }, { 11109, 10, -4 }, { 7251, 10, -4 }, { 21147, 10, -4 }, { 17261, 10, -4 }, { 14964, 10, -4 }, { 9203, 10, -4 }, { 24149, 10, -4 }, { -21202, 10, -4 }, { 27207, 10, -4 }, { -7478, 10, -4 }, { 1671, 10, -3 }, { 39616, 10, -4 }, { 34758, 10, -4 } }, z { { -4834, 10, -4 }, { 6588, 10, -4 }, { 121, 10, -3 }, { 101, 10, -3 }, { -1284, 10, -4 }, { 9147, 10, -4 }, { 12679, 10, -4 }, { -2227, 10, -4 }, { 13, 10, -2 }, { -9999, 10, -4 }, { 4166, 10, -4 }, { -6893, 10, -4 }, { -2427, 10, -4 }, { -2191, 10, -4 }, { 552, 10, -4 }, { 3974, 10, -4 }, { -4334, 10, -4 }, { 7789, 10, -4 }, { -5674, 10, -4 }, { 301, 10, -4 }, { -592, 10, -3 }, { -2934, 10, -4 }, { 18094, 10, -4 }, { 6216, 10, -4 }, { 16736, 10, -4 }, { 2071, 10, -3 }, { -4112, 10, -4 }, { -11417, 10, -4 }, { -4686, 10, -4 }, { -19089, 10, -4 }, { -12125, 10, -4 }, { 9463, 10, -4 }, { -15351, 10, -4 }, { 1828, 10, -4 }, { -13088, 10, -4 }, { 4195, 10, -4 }, { 18654, 10, -4 }, { 3767, 10, -4 }, { 3488, 10, -4 }, { -804, 10, -3 }, { 2591, 10, -4 }, { -844, 10, -3 }, { -3126, 10, -4 }, { -88, 10, -4 }, { -9197, 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 "00A4226F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 405048, 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 { 50767, 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 { "12403259 226 17765998681266682035", "12788726 201 17702382845433042737", "13140716 1 18342465794938364728", "13402501 40 18409165524105473845", "13464514 151 18335417963394835987", "13944108 23 17473253276970457029", "14251757 17 18411981352014853827", "14251764 75 17980201877832312529", "14573314 32 18336264638565746383", "14790565 3 18192717975928430236", "14931854 50 18340756054336541933", "15183329 4 18411134727792531567", "15196674 1 18340209690918770898", "1601671 61 18409727378678639268", "17349148 13 15410624725814743119", "17959699 21 18407761438723828902", "18608769 82 18335424608526764579", "200 152 17704079528923315963", "21033648 144 17913493720509079138", "21279426 13 18410858724514582982", "21421861 104 17532639162321369722", "221357 26 18342731971093958095", "22289505 5 18342458162370068310", "22393880 68 18270958054612979119", "23402655 69 18413386523295308495", "23559900 14 18341609369115610440", "23569914 152 17339295411211837756", "2748010 2 18342747321412568892", "445580 125 18341055142499178033", "5283173 99 18410011035377585881", "543358 83 18410011013929214106" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42607, 10, -2 }, { 1274, 10, -2 }, { 316, 10, -2 }, { 91, 10, -2 }, { 567, 10, -2 }, { 47, 10, -2 }, { -7, 10, -2 }, { 49, 10, -1 }, { 401, 10, -2 }, { 319, 10, -2 }, { -42, 10, -2 }, { 37, 10, -2 }, { -16, 10, -2 }, { 106, 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 { 885091, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2426, 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 "2012.02.08" }, value ivec { 3, 147, 50, 58, 55, 192, 1, 52, 19, 75, 11, 155, 236, 98, 201, 79, 71, 213, 173, 59, 68, 83, 111, 224, 119, 203, 228, 188, 156, 24, 222, 39, 80, 216, 117, 184, 88, 211, 139, 163, 72, 125, 195, 64, 204, 108, 178, 220, 164, 17, 172, 226, 210, 25, 77, 219, 74, 132, 99, 121, 9, 209, 87, 60, 61, 4, 48, 53, 205, 186, 217, 28, 206, 242, 221, 187, 169, 133, 14, 110, 200, 122, 174, 159, 239, 148, 152, 233, 101, 103, 90, 238, 140, 73, 66, 176, 116, 43, 49, 150, 185, 136, 160, 118, 154, 45, 194, 65, 20, 54, 26, 196, 180, 120, 182, 2, 94, 106, 40, 38, 114, 6, 151, 92, 93, 127, 35, 128, 190, 124, 146, 218, 197, 223, 70, 149, 212, 165, 130, 7, 13, 5, 231, 21, 105, 230, 175, 23, 104, 91, 240, 234, 100, 134, 153, 46, 51, 63, 113, 208, 170, 225, 62, 15, 32, 31, 33, 12, 27, 168, 82, 229, 96, 227, 36, 126, 214, 47, 69, 138, 157, 142, 181, 57, 177, 10, 8, 129, 237, 37, 84, 76, 67, 145, 41, 166, 78, 86, 115, 29, 56, 161, 183, 143, 171, 158, 42, 89, 123, 167, 198, 179, 202, 235, 109, 241, 199, 131, 189, 81, 207, 162, 30, 215, 193, 85, 191, 44, 34, 144, 16, 137, 135, 141, 232, 112, 18, 97, 102, 95, 107, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 0.27", "11 -0.12", "13 0.09", "14 0.47", "15 0.09", "16 0.47", "17 0.27", "18 0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "29 0.4", "3 -0.87", "32 0.36", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.36", "45 0.36", "5 -0.99", "7 0.37", "8 0.27", "9 0.11" } }, { 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 { 8, 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 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "6 13 15 19 20 21 22 rings", "6 9 11 13 14 15 16 rings" } } }, count { heavy-atom 22, 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 16 } } }