PC-Compounds ::= { { id { id cid 21896588 }, 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 { p, p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 11, 13, 15, 18, 20, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 32, 32 }, aid2 { 8, 10, 11, 12, 10, 14, 15, 16, 14, 17, 18, 19, 17, 20, 21, 22, 27, 28, 25, 40, 26, 41, 29, 30, 45, 33, 46, 47, 48, 49, 28, 30, 31, 30, 33, 43, 26, 27, 34, 28, 35, 29, 36, 37, 38, 39, 32, 42, 33, 44 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 25, above 6, top 26, bottom 27, below 34, parity any, type tetrahedral }, tetrahedral { center 26, above 7, top 25, bottom 28, below 35, parity any, type tetrahedral }, tetrahedral { center 27, above 5, top 25, bottom 29, below 36, parity any, type tetrahedral }, tetrahedral { center 28, above 5, top 23, bottom 26, below 37, parity any, 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 { { -28019, 10, -4 }, { -37424, 10, -4 }, { -21379, 10, -4 }, { -1524, 10, -3 }, { 10577, 10, -4 }, { 1792, 10, -3 }, { 41734, 10, -4 }, { -16532, 10, -4 }, { 48214, 10, -4 }, { -38726, 10, -4 }, { -35832, 10, -4 }, { -23016, 10, -4 }, { 41324, 10, -4 }, { -26713, 10, -4 }, { -5148, 10, -3 }, { -34171, 10, -4 }, { -12122, 10, -4 }, { -34493, 10, -4 }, { -14738, 10, -4 }, { -864, 10, -4 }, { -17404, 10, -4 }, { -26374, 10, -4 }, { 29458, 10, -4 }, { 4477, 10, -3 }, { 18329, 10, -4 }, { 29836, 10, -4 }, { 6424, 10, -4 }, { 2494, 10, -3 }, { -6014, 10, -4 }, { 41287, 10, -4 }, { 22203, 10, -4 }, { 25651, 10, -4 }, { 37874, 10, -4 }, { 18943, 10, -4 }, { 31709, 10, -4 }, { 4061, 10, -4 }, { 28026, 10, -4 }, { -4118, 10, -4 }, { -9193, 10, -4 }, { 9968, 10, -4 }, { 40136, 10, -4 }, { 13316, 10, -4 }, { 53237, 10, -4 }, { 19778, 10, -4 }, { -31922, 10, -4 }, { -53532, 10, -4 }, { -34035, 10, -4 }, { -312, 10, -4 }, { -25892, 10, -4 } }, y { { 25101, 10, -4 }, { -2158, 10, -4 }, { -2403, 10, -3 }, { -18273, 10, -4 }, { 13706, 10, -4 }, { 32155, 10, -4 }, { 27421, 10, -4 }, { 20133, 10, -4 }, { 5907, 10, -4 }, { 12989, 10, -4 }, { 36766, 10, -4 }, { 29194, 10, -4 }, { -387, 10, -2 }, { -8875, 10, -4 }, { -8828, 10, -4 }, { -3275, 10, -4 }, { -23438, 10, -4 }, { -32117, 10, -4 }, { -29606, 10, -4 }, { -1921, 10, -3 }, { -237, 10, -3 }, { -25454, 10, -4 }, { 4, 10, -3 }, { -16301, 10, -4 }, { 29188, 10, -4 }, { 20023, 10, -4 }, { 20731, 10, -4 }, { 13592, 10, -4 }, { 28903, 10, -4 }, { -2748, 10, -4 }, { -10321, 10, -4 }, { -23192, 10, -4 }, { -26957, 10, -4 }, { 38602, 10, -4 }, { 12768, 10, -4 }, { 13206, 10, -4 }, { 19374, 10, -4 }, { 35831, 10, -4 }, { 34649, 10, -4 }, { 37503, 10, -4 }, { 33931, 10, -4 }, { -7667, 10, -4 }, { -18538, 10, -4 }, { -30991, 10, -4 }, { 45758, 10, -4 }, { -17951, 10, -4 }, { -41885, 10, -4 }, { -17335, 10, -4 }, { 865, 10, -4 } }, z { { 8843, 10, -4 }, { 14619, 10, -4 }, { 301, 10, -3 }, { -25173, 10, -4 }, { 3764, 10, -4 }, { -2603, 10, -3 }, { -6655, 10, -4 }, { -1413, 10, -4 }, { 18208, 10, -4 }, { 9139, 10, -4 }, { 806, 10, -4 }, { 22392, 10, -4 }, { 8868, 10, -4 }, { 4589, 10, -4 }, { 10224, 10, -4 }, { 29222, 10, -4 }, { -102, 10, -2 }, { -1894, 10, -4 }, { 15252, 10, -4 }, { -32517, 10, -4 }, { -23272, 10, -4 }, { -32207, 10, -4 }, { 5573, 10, -4 }, { 1354, 10, -3 }, { -12207, 10, -4 }, { -8706, 10, -4 }, { -8058, 10, -4 }, { 4175, 10, -4 }, { -5065, 10, -4 }, { 12815, 10, -4 }, { -193, 10, -4 }, { 585, 10, -4 }, { 7966, 10, -4 }, { -6614, 10, -4 }, { -16708, 10, -4 }, { -15681, 10, -4 }, { 12967, 10, -4 }, { 3206, 10, -4 }, { -13816, 10, -4 }, { -27663, 10, -4 }, { 387, 10, -4 }, { -5798, 10, -4 }, { 18697, 10, -4 }, { -4104, 10, -4 }, { 507, 10, -4 }, { 13187, 10, -4 }, { -266, 10, -3 }, { -42129, 10, -4 }, { -19568, 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 "014E1D8C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -236485, 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 { 101594, 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 { "12422481 6 18056476149488889130", "12633257 1 18114742753953088674", "12788726 201 18201156667394245981", "13383668 90 14285030105765393258", "15403338 16 17976267056117286407", "19319366 153 17904218261939866293", "20739085 24 18115023134424957176", "23598288 3 18343584066065885405", "238918 7 17621315736725492351", "35225 105 17846787329568248817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57891, 10, -2 }, { 905, 10, -2 }, { 526, 10, -2 }, { 266, 10, -2 }, { 231, 10, -2 }, { 44, 10, -2 }, { -176, 10, -2 }, { -197, 10, -2 }, { 529, 10, -2 }, { 11, 10, -2 }, { -105, 10, -2 }, { -164, 10, -2 }, { -96, 10, -2 }, { -299, 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 { 1135729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3479, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 143, 28, 94, 76, 78, 5, 56, 103, 149, 126, 128, 15, 55, 87, 67, 9, 61, 53, 30, 115, 42, 25, 84, 97, 125, 104, 96, 135, 159, 101, 10, 36, 54, 63, 121, 152, 60, 106, 144, 45, 29, 19, 158, 147, 6, 58, 70, 17, 77, 105, 11, 46, 129, 130, 74, 64, 26, 38, 23, 111, 13, 108, 68, 33, 34, 62, 145, 20, 109, 43, 151, 8, 50, 66, 72, 131, 79, 51, 91, 134, 100, 127, 59, 155, 85, 141, 116, 156, 137, 18, 117, 12, 120, 3, 37, 119, 16, 41, 57, 112, 110, 88, 136, 114, 138, 65, 47, 83, 80, 99, 69, 44, 146, 31, 122, 7, 148, 2, 48, 49, 98, 35, 22, 71, 133, 14, 102, 132, 95, 39, 150, 32, 160, 157, 4, 81, 52, 140, 82, 21, 40, 123, 154, 93, 73, 27, 90, 89, 92, 139, 118, 153, 142, 124, 75, 113, 86, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.51", "10 -0.54", "11 -0.77", "12 -0.7", "13 -0.57", "14 -0.54", "15 -0.77", "16 -0.7", "17 -0.54", "18 -0.77", "19 -0.7", "2 1.51", "20 -0.77", "21 -0.77", "22 -0.7", "23 -0.47", "24 -0.49", "25 0.28", "26 0.28", "27 0.28", "28 0.58", "29 0.28", "3 1.51", "30 0.69", "31 -0.04", "32 -0.14", "33 0.62", "4 1.51", "40 0.4", "41 0.4", "42 0.15", "43 0.37", "44 0.15", "45 0.5", "46 0.5", "47 0.5", "48 0.5", "49 0.5", "5 -0.56", "6 -0.68", "7 -0.68", "8 -0.55", "9 -0.57" } }, { 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 { 11, 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 { "20", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 15 acceptor", "1 16 acceptor", "1 18 acceptor", "1 19 acceptor", "1 20 acceptor", "1 21 acceptor", "1 22 acceptor", "1 24 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 9 acceptor", "4 4 20 21 22 anion", "5 5 25 26 27 28 rings", "6 23 24 30 31 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }