PC-Compounds ::= { { id { id cid 58597805 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, o, n, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 19, 30, 11, 5, 11, 38, 8, 14, 15, 6, 8, 32, 7, 33, 34, 9, 10, 35, 36, 37, 39, 40, 41, 42, 43, 44, 17, 13, 22, 23, 45, 16, 46, 47, 48, 49, 50, 51, 52, 53, 19, 24, 21, 25, 19, 20, 26, 21, 27, 54, 55, 56, 57, 58, 59, 60, 28, 61, 29, 62, 28, 63, 29, 64, 65, 66, 31, 67, 68, 69, 70, 71 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 8, bottom 6, below 32, parity counterclockwise, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 19727, 10, -4 }, { -33306, 10, -4 }, { -24117, 10, -4 }, { -56271, 10, -4 }, { -36395, 10, -4 }, { -33564, 10, -4 }, { -31519, 10, -4 }, { -43598, 10, -4 }, { -29364, 10, -4 }, { -19731, 10, -4 }, { -23649, 10, -4 }, { 44623, 10, -4 }, { 43177, 10, -4 }, { -66732, 10, -4 }, { -60222, 10, -4 }, { 40152, 10, -4 }, { -10331, 10, -4 }, { 25825, 10, -4 }, { 28482, 10, -4 }, { 1378, 10, -3 }, { 1278, 10, -4 }, { 31824, 10, -4 }, { 48272, 10, -4 }, { 49163, 10, -4 }, { -9437, 10, -4 }, { 34835, 10, -4 }, { 14674, 10, -4 }, { 46503, 10, -4 }, { 3065, 10, -4 }, { 21692, 10, -4 }, { 11166, 10, -4 }, { -42675, 10, -4 }, { -24831, 10, -4 }, { -41965, 10, -4 }, { -4061, 10, -3 }, { -44962, 10, -4 }, { -36844, 10, -4 }, { -1597, 10, -3 }, { -37864, 10, -4 }, { -28339, 10, -4 }, { -20323, 10, -4 }, { -17665, 10, -4 }, { -21872, 10, -4 }, { -10615, 10, -4 }, { 52757, 10, -4 }, { 35626, 10, -4 }, { 52523, 10, -4 }, { -64354, 10, -4 }, { -76205, 10, -4 }, { -68413, 10, -4 }, { -52743, 10, -4 }, { -61493, 10, -4 }, { -6964, 10, -3 }, { 79, 10, -3 }, { 23241, 10, -4 }, { 29518, 10, -4 }, { 32876, 10, -4 }, { 40427, 10, -4 }, { 57601, 10, -4 }, { 49688, 10, -4 }, { 58356, 10, -4 }, { -18363, 10, -4 }, { 32945, 10, -4 }, { 24317, 10, -4 }, { 53523, 10, -4 }, { 3761, 10, -4 }, { 31669, 10, -4 }, { 20836, 10, -4 }, { 12359, 10, -4 }, { 1123, 10, -4 }, { 11817, 10, -4 } }, y { { 1281, 10, -4 }, { -23107, 10, -4 }, { -2679, 10, -4 }, { 11158, 10, -4 }, { 4944, 10, -4 }, { 19551, 10, -4 }, { 21861, 10, -4 }, { 3938, 10, -4 }, { 36783, 10, -4 }, { 13877, 10, -4 }, { -16245, 10, -4 }, { 30228, 10, -4 }, { 16906, 10, -4 }, { 3231, 10, -4 }, { 14567, 10, -4 }, { 5072, 10, -4 }, { -2267, 10, -3 }, { -13348, 10, -4 }, { -2336, 10, -4 }, { -21171, 10, -4 }, { -1513, 10, -3 }, { 33809, 10, -4 }, { 41586, 10, -4 }, { 1467, 10, -4 }, { -36253, 10, -4 }, { -16953, 10, -4 }, { -34753, 10, -4 }, { -9544, 10, -4 }, { -42294, 10, -4 }, { -4549, 10, -4 }, { 772, 10, -4 }, { 326, 10, -4 }, { 23292, 10, -4 }, { 25931, 10, -4 }, { 18752, 10, -4 }, { -6552, 10, -4 }, { 8258, 10, -4 }, { 2062, 10, -4 }, { 42664, 10, -4 }, { 38697, 10, -4 }, { 40456, 10, -4 }, { 16778, 10, -4 }, { 3156, 10, -4 }, { 15584, 10, -4 }, { 29373, 10, -4 }, { 18362, 10, -4 }, { 14838, 10, -4 }, { 1251, 10, -4 }, { 8747, 10, -4 }, { -6356, 10, -4 }, { 21068, 10, -4 }, { 5667, 10, -4 }, { 20169, 10, -4 }, { -4635, 10, -4 }, { 34443, 10, -4 }, { 26401, 10, -4 }, { 43493, 10, -4 }, { 43155, 10, -4 }, { 39351, 10, -4 }, { 50982, 10, -4 }, { 7048, 10, -4 }, { -42287, 10, -4 }, { -2546, 10, -3 }, { -39646, 10, -4 }, { -12355, 10, -4 }, { -52862, 10, -4 }, { -2089, 10, -4 }, { -15453, 10, -4 }, { -3531, 10, -4 }, { -1573, 10, -4 }, { 11677, 10, -4 } }, z { { 12963, 10, -4 }, { -7525, 10, -4 }, { -1532, 10, -4 }, { 1134, 10, -3 }, { -2231, 10, -4 }, { -6267, 10, -4 }, { -21398, 10, -4 }, { 11309, 10, -4 }, { -24088, 10, -4 }, { -26984, 10, -4 }, { -4283, 10, -4 }, { 2099, 10, -4 }, { 9846, 10, -4 }, { 4858, 10, -4 }, { 25017, 10, -4 }, { 1255, 10, -4 }, { -2858, 10, -4 }, { -5004, 10, -4 }, { 3135, 10, -4 }, { -3238, 10, -4 }, { -4573, 10, -4 }, { -5494, 10, -4 }, { 11689, 10, -4 }, { -8766, 10, -4 }, { 192, 10, -4 }, { -15024, 10, -4 }, { -187, 10, -4 }, { -16906, 10, -4 }, { 1529, 10, -4 }, { 25818, 10, -4 }, { 35307, 10, -4 }, { -9941, 10, -4 }, { -752, 10, -4 }, { -3273, 10, -4 }, { -26697, 10, -4 }, { 14279, 10, -4 }, { 18838, 10, -4 }, { 2222, 10, -4 }, { -20468, 10, -4 }, { -34823, 10, -4 }, { -19111, 10, -4 }, { -37346, 10, -4 }, { -27117, 10, -4 }, { -21161, 10, -4 }, { -521, 10, -3 }, { 17648, 10, -4 }, { 15238, 10, -4 }, { -5639, 10, -4 }, { 4823, 10, -4 }, { 9902, 10, -4 }, { 29694, 10, -4 }, { 31287, 10, -4 }, { 25022, 10, -4 }, { -7367, 10, -4 }, { 1284, 10, -4 }, { -13213, 10, -4 }, { -10505, 10, -4 }, { 19171, 10, -4 }, { 1697, 10, -3 }, { 6244, 10, -4 }, { -10312, 10, -4 }, { 1616, 10, -4 }, { -2153, 10, -3 }, { 973, 10, -4 }, { -24701, 10, -4 }, { 3934, 10, -4 }, { 29623, 10, -4 }, { 2517, 10, -3 }, { 45289, 10, -4 }, { 31621, 10, -4 }, { 36054, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037E21AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 882945, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40595, 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 { "10165383 225 18339093596158845879", "11578080 2 18195824062201593004", "11595378 159 17313383383878370791", "11796584 16 12535335779752693693", "12596602 18 15575011558306020959", "13583140 156 17023725858592154901", "13726171 33 18126568061950624864", "13965767 371 17678435503728478598", "14279260 333 17200527217134090934", "14395042 24 17685495743090854907", "14840074 17 18041569130317606341", "151778 21 18339358565612778003", "15961568 22 17687178004222730612", "19246450 95 17902469824473108136", "19309040 13 17631743788603712644", "20715895 44 18273218629740513520", "20764821 26 18337933641445614708", "21458453 9 17970655041357395465", "23559900 14 18202289117711874862", "5252454 2 18342734070979934095", "57527585 21 17624969826598113286", "633830 44 18202561787113987942", "7808743 9 18268141153193565690" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61626, 10, -2 }, { 1277, 10, -2 }, { 515, 10, -2 }, { 251, 10, -2 }, { 1065, 10, -2 }, { 12, 10, -2 }, { -113, 10, -2 }, { 1055, 10, -2 }, { -286, 10, -2 }, { -288, 10, -2 }, { 118, 10, -2 }, { 111, 10, -2 }, { 163, 10, -2 }, { 206, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1262877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 359, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 39, 90, 112, 93, 104, 76, 119, 8, 92, 77, 117, 13, 83, 118, 37, 64, 7, 53, 9, 110, 111, 103, 17, 99, 15, 36, 116, 105, 114, 68, 108, 47, 71, 58, 115, 30, 23, 6, 96, 11, 113, 109, 34, 4, 87, 18, 59, 94, 31, 97, 56, 61, 5, 20, 2, 79, 3, 24, 101, 38, 82, 27, 54, 42, 81, 29, 86, 106, 12, 65, 55, 45, 102, 98, 91, 72, 48, 43, 80, 88, 16, 41, 40, 35, 100, 69, 63, 62, 95, 46, 14, 52, 66, 44, 26, 57, 49, 74, 85, 89, 22, 28, 67, 19, 60, 50, 21, 78, 51, 33, 32, 73, 75, 25, 70, 10, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "29", "1 -0.36", "11 0.54", "13 0.14", "14 0.27", "15 0.27", "16 -0.14", "17 0.09", "19 0.08", "2 -0.57", "21 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.73", "30 0.28", "38 0.37", "4 -0.81", "5 0.3", "54 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 12, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "3 12 22 23 hydrophobe", "3 7 9 10 hydrophobe", "6 16 18 19 24 26 28 rings", "6 17 20 21 25 27 29 rings" } } }, count { heavy-atom 31, 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 2 } } }