PC-Compounds ::= { { id { id cid 28596141 }, 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 }, element { s, o, o, o, n, n, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 18, 17, 28, 31, 30, 32, 9, 10, 11, 11, 13, 38, 13, 14, 18, 17, 18, 46, 12, 33, 34, 15, 16, 35, 36, 37, 13, 17, 19, 39, 40, 20, 21, 41, 42, 43, 22, 44, 45, 23, 47, 24, 48, 25, 26, 27, 49, 27, 50, 28, 51, 29, 52, 53, 30, 30, 54, 55, 56, 57, 58, 59, 60 }, order { double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 16, bottom 15, below 35, 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 }, conformers { { x { { -28797, 10, -4 }, { 12231, 10, -4 }, { -36246, 10, -4 }, { -62599, 10, -4 }, { 29579, 10, -4 }, { 6838, 10, -4 }, { -9989, 10, -4 }, { -6391, 10, -4 }, { 23252, 10, -4 }, { 407, 10, -2 }, { 19325, 10, -4 }, { 9928, 10, -4 }, { 2209, 10, -4 }, { -17668, 10, -4 }, { 51506, 10, -4 }, { 4616, 10, -3 }, { 5593, 10, -4 }, { -14575, 10, -4 }, { -24832, 10, -4 }, { 58984, 10, -4 }, { 53973, 10, -4 }, { -34879, 10, -4 }, { 6893, 10, -3 }, { 63918, 10, -4 }, { -30938, 10, -4 }, { -48104, 10, -4 }, { 71396, 10, -4 }, { -40219, 10, -4 }, { -57386, 10, -4 }, { -53443, 10, -4 }, { -22556, 10, -4 }, { -759, 10, -2 }, { 29888, 10, -4 }, { 21373, 10, -4 }, { 37014, 10, -4 }, { 16747, 10, -4 }, { 23257, 10, -4 }, { 1498, 10, -4 }, { -10927, 10, -4 }, { -25014, 10, -4 }, { 48503, 10, -4 }, { 39325, 10, -4 }, { 55496, 10, -4 }, { -29997, 10, -4 }, { -17856, 10, -4 }, { -9617, 10, -4 }, { 57177, 10, -4 }, { 48547, 10, -4 }, { 74759, 10, -4 }, { 65887, 10, -4 }, { -20561, 10, -4 }, { -51278, 10, -4 }, { 7915, 10, -3 }, { -67469, 10, -4 }, { -21156, 10, -4 }, { -15852, 10, -4 }, { -20031, 10, -4 }, { -81825, 10, -4 }, { -80474, 10, -4 }, { -76305, 10, -4 } }, y { { 4333, 10, -4 }, { -20213, 10, -4 }, { -22661, 10, -4 }, { -18088, 10, -4 }, { 9866, 10, -4 }, { 20149, 10, -4 }, { 12912, 10, -4 }, { -7422, 10, -4 }, { -2291, 10, -4 }, { 67, 10, -2 }, { 18017, 10, -4 }, { 195, 10, -4 }, { 11093, 10, -4 }, { 25072, 10, -4 }, { -1138, 10, -4 }, { 19617, 10, -4 }, { -10115, 10, -4 }, { 3589, 10, -4 }, { 24049, 10, -4 }, { -10656, 10, -4 }, { 1168, 10, -4 }, { 12799, 10, -4 }, { -17872, 10, -4 }, { -6046, 10, -4 }, { 103, 10, -4 }, { 15093, 10, -4 }, { -15567, 10, -4 }, { -103, 10, -2 }, { 469, 10, -3 }, { -8007, 10, -4 }, { -24163, 10, -4 }, { -14905, 10, -4 }, { -7058, 10, -4 }, { -9592, 10, -4 }, { 468, 10, -4 }, { 13642, 10, -4 }, { 28056, 10, -4 }, { 28501, 10, -4 }, { 33724, 10, -4 }, { 27206, 10, -4 }, { 27105, 10, -4 }, { 24057, 10, -4 }, { 17638, 10, -4 }, { 33533, 10, -4 }, { 22847, 10, -4 }, { -14268, 10, -4 }, { -12535, 10, -4 }, { 871, 10, -3 }, { -25278, 10, -4 }, { -4207, 10, -4 }, { -1087, 10, -4 }, { 24939, 10, -4 }, { -21173, 10, -4 }, { 72, 10, -2 }, { -34605, 10, -4 }, { -2236, 10, -3 }, { -1801, 10, -3 }, { -24068, 10, -4 }, { -7489, 10, -4 }, { -11897, 10, -4 } }, z { { 30071, 10, -4 }, { 19062, 10, -4 }, { -14361, 10, -4 }, { -6795, 10, -4 }, { -529, 10, -3 }, { -4825, 10, -4 }, { 11582, 10, -4 }, { 23133, 10, -4 }, { 132, 10, -4 }, { -14176, 10, -4 }, { -1196, 10, -3 }, { 7136, 10, -4 }, { 4716, 10, -4 }, { 8322, 10, -4 }, { -6997, 10, -4 }, { -20304, 10, -4 }, { 16885, 10, -4 }, { 21071, 10, -4 }, { -5122, 10, -4 }, { -13927, 10, -4 }, { 6536, 10, -4 }, { -5595, 10, -4 }, { -7324, 10, -4 }, { 1314, 10, -3 }, { -9816, 10, -4 }, { -1794, 10, -4 }, { 621, 10, -3 }, { -10237, 10, -4 }, { -2215, 10, -4 }, { -6436, 10, -4 }, { -18072, 10, -4 }, { -2747, 10, -4 }, { 7395, 10, -4 }, { -7865, 10, -4 }, { -22457, 10, -4 }, { -21697, 10, -4 }, { -13851, 10, -4 }, { -6802, 10, -4 }, { 8511, 10, -4 }, { 16141, 10, -4 }, { -12641, 10, -4 }, { -27614, 10, -4 }, { -25715, 10, -4 }, { -7097, 10, -4 }, { -1348, 10, -3 }, { 29915, 10, -4 }, { -24477, 10, -4 }, { 12171, 10, -4 }, { -12721, 10, -4 }, { 23661, 10, -4 }, { -12729, 10, -4 }, { 1536, 10, -4 }, { 11348, 10, -4 }, { 889, 10, -4 }, { -21056, 10, -4 }, { -9597, 10, -4 }, { -26776, 10, -4 }, { -3662, 10, -4 }, { -9385, 10, -4 }, { 7778, 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 "01B457AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1166204, 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 { 60943, 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 { "10554248 39 17095816417353808510", "11991303 11 15357991082713119234", "12166972 35 18335420162803434092", "12236239 1 18408322181143434932", "13583140 156 14201412564010165560", "13911987 19 15502372318723094949", "14068700 675 18408885126934225428", "14279260 333 17750223721781432402", "14931854 50 17894901950284513183", "15183329 4 16950563268743694346", "15461852 350 18341333319557962694", "17349148 13 18187934950081569928", "19377110 9 13398628321592292790", "20028762 73 18334856079004702270", "20775438 99 17761760063735558879", "21521239 73 18186799209713302438", "21814621 53 17488173791355348888", "23559900 14 17703776042202232000", "23569943 247 17763469418451078850", "2838139 119 16877942711276956997", "3383291 50 17418375818272295367", "392239 28 14333117560353788388", "4015057 19 17894640274733081772", "4098825 35 16805869690444093069", "484989 97 17386862762615649427", "5326457 24 18200593588681658510", "59755656 520 16950287291087616219", "6086070 43 16588030134491319584", "77296 10 18129660790938910038", "9862886 166 17489866038081050158" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62486, 10, -2 }, { 181, 10, -1 }, { 25, 10, -1 }, { 221, 10, -2 }, { 982, 10, -2 }, { 1, 10, -2 }, { -129, 10, -2 }, { 971, 10, -2 }, { 448, 10, -2 }, { -144, 10, -2 }, { 86, 10, -2 }, { 7, 10, -2 }, { 13, 10, -2 }, { -209, 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 { 1329448, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3506, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 99, 70, 81, 120, 85, 100, 37, 73, 69, 94, 75, 95, 90, 56, 115, 68, 111, 6, 52, 107, 79, 116, 108, 46, 77, 67, 22, 117, 66, 114, 55, 60, 119, 63, 50, 14, 89, 121, 64, 23, 15, 82, 98, 25, 110, 7, 12, 105, 97, 33, 88, 62, 102, 43, 49, 118, 87, 34, 93, 72, 53, 47, 10, 42, 58, 113, 92, 106, 71, 83, 103, 101, 24, 112, 36, 54, 80, 86, 20, 74, 18, 16, 84, 78, 76, 26, 35, 11, 59, 65, 96, 104, 32, 9, 31, 51, 91, 19, 109, 28, 2, 41, 13, 45, 61, 3, 29, 44, 27, 40, 57, 5, 8, 38, 48, 21, 4, 17, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.38", "10 0.41", "11 0.64", "12 -0.12", "13 0.21", "14 0.3", "15 -0.14", "17 0.62", "18 0.5", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 0.08", "31 0.28", "32 0.28", "38 0.4", "4 -0.36", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.87", "7 -0.47", "8 -0.49", "9 0.41" } }, { 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 { 78, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "1 8 donor", "6 15 20 21 23 24 27 rings", "6 22 25 26 28 29 30 rings", "6 5 6 9 11 12 13 rings", "6 7 8 12 13 17 18 rings" } } }, count { heavy-atom 32, 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 8 } } }