PC-Compounds ::= { { id { id cid 44015994 }, 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 }, element { s, o, 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, 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, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 15, 15, 16, 16, 17, 17, 17, 18, 20, 21, 21, 22, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 19, 20, 18, 29, 14, 26, 30, 27, 31, 23, 10, 14, 36, 13, 19, 19, 23, 44, 11, 32, 33, 15, 16, 13, 14, 34, 35, 20, 18, 37, 21, 38, 23, 24, 25, 22, 39, 22, 40, 41, 27, 42, 26, 43, 28, 28, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -7835, 10, -4 }, { -194, 10, -3 }, { -45763, 10, -4 }, { 56886, 10, -4 }, { 46548, 10, -4 }, { 3404, 10, -4 }, { -43937, 10, -4 }, { -17271, 10, -4 }, { 6573, 10, -4 }, { -46433, 10, -4 }, { -33761, 10, -4 }, { -40998, 10, -4 }, { -27655, 10, -4 }, { -43816, 10, -4 }, { -2361, 10, -3 }, { -32143, 10, -4 }, { 24835, 10, -4 }, { -1184, 10, -3 }, { -6346, 10, -4 }, { -24474, 10, -4 }, { -20373, 10, -4 }, { -10222, 10, -4 }, { 10733, 10, -4 }, { 28979, 10, -4 }, { 34213, 10, -4 }, { 47734, 10, -4 }, { 42502, 10, -4 }, { 5188, 10, -3 }, { -4257, 10, -4 }, { 51957, 10, -4 }, { 36432, 10, -4 }, { -53503, 10, -4 }, { -51298, 10, -4 }, { -48882, 10, -4 }, { -42038, 10, -4 }, { -42188, 10, -4 }, { -25404, 10, -4 }, { -3996, 10, -3 }, { -30886, 10, -4 }, { -19108, 10, -4 }, { -1067, 10, -4 }, { 21322, 10, -4 }, { 3084, 10, -3 }, { 13186, 10, -4 }, { 62418, 10, -4 }, { 4647, 10, -4 }, { -12702, 10, -4 }, { -5367, 10, -4 }, { 60578, 10, -4 }, { 45159, 10, -4 }, { 47491, 10, -4 }, { 41426, 10, -4 }, { 31426, 10, -4 }, { 29351, 10, -4 } }, y { { 38189, 10, -4 }, { -23244, 10, -4 }, { 5621, 10, -4 }, { 19808, 10, -4 }, { -26309, 10, -4 }, { -8, 10, -2 }, { 3165, 10, -4 }, { 1953, 10, -3 }, { 18046, 10, -4 }, { -11053, 10, -4 }, { -19019, 10, -4 }, { 25237, 10, -4 }, { 28135, 10, -4 }, { 10376, 10, -4 }, { -17404, 10, -4 }, { -28042, 10, -4 }, { 3122, 10, -4 }, { -24811, 10, -4 }, { 23843, 10, -4 }, { 3883, 10, -3 }, { -35448, 10, -4 }, { -33832, 10, -4 }, { 6458, 10, -4 }, { -10151, 10, -4 }, { 13191, 10, -4 }, { 9985, 10, -4 }, { -13356, 10, -4 }, { -3289, 10, -4 }, { -13851, 10, -4 }, { 33161, 10, -4 }, { -36091, 10, -4 }, { -13655, 10, -4 }, { -1329, 10, -3 }, { 29153, 10, -4 }, { 30316, 10, -4 }, { 7964, 10, -4 }, { -10296, 10, -4 }, { -29401, 10, -4 }, { 46749, 10, -4 }, { -42466, 10, -4 }, { -39615, 10, -4 }, { -17645, 10, -4 }, { 23473, 10, -4 }, { 23118, 10, -4 }, { -5787, 10, -4 }, { -1387, 10, -3 }, { -16846, 10, -4 }, { -367, 10, -3 }, { 39634, 10, -4 }, { 34329, 10, -4 }, { 36534, 10, -4 }, { -45817, 10, -4 }, { -34482, 10, -4 }, { -36655, 10, -4 } }, z { { 11087, 10, -4 }, { 19725, 10, -4 }, { -20099, 10, -4 }, { 1655, 10, -4 }, { -5058, 10, -4 }, { -12229, 10, -4 }, { 2913, 10, -4 }, { -4112, 10, -4 }, { 1388, 10, -4 }, { 3348, 10, -4 }, { 2175, 10, -4 }, { -6732, 10, -4 }, { -1124, 10, -4 }, { -8943, 10, -4 }, { 11603, 10, -4 }, { -8339, 10, -4 }, { -4075, 10, -4 }, { 10517, 10, -4 }, { 1787, 10, -4 }, { 6981, 10, -4 }, { -9426, 10, -4 }, { 3, 10, -4 }, { -5318, 10, -4 }, { -5175, 10, -4 }, { -178, 10, -3 }, { -584, 10, -4 }, { -3977, 10, -4 }, { -1682, 10, -4 }, { 30213, 10, -4 }, { 267, 10, -3 }, { -7415, 10, -4 }, { -4611, 10, -4 }, { 12909, 10, -4 }, { -185, 10, -4 }, { -16395, 10, -4 }, { 11695, 10, -4 }, { 19602, 10, -4 }, { -15765, 10, -4 }, { 10587, 10, -4 }, { -17617, 10, -4 }, { -902, 10, -4 }, { -6878, 10, -4 }, { -1467, 10, -4 }, { 7193, 10, -4 }, { -751, 10, -4 }, { 36585, 10, -4 }, { 36512, 10, -4 }, { 26322, 10, -4 }, { 4588, 10, -4 }, { 1118, 10, -3 }, { -6745, 10, -4 }, { -8014, 10, -4 }, { -17024, 10, -4 }, { 924, 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 "029FA17A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 966743, 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 { 50749, 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 { "10074138 170 14673969879879847969", "1100329 8 17545887022830884998", "11513181 2 17769083554480872063", "11578080 2 17345456262419483090", "12422481 6 17977985365010158315", "12788726 201 18335418006333641520", "14251740 79 18260833670023902409", "14765038 42 18199770127497383185", "15001296 14 18189610558256713873", "15082195 135 18115603659569456780", "19930381 70 16969701681559314271", "23559900 14 18411418372144347700", "3380486 145 18195263323465206971", "437795 96 17980190108914345040", "5171179 24 17767961300505287136", "5283173 99 18334292093521102688", "6004065 56 17835513095892549670", "6287921 2 17116902631843331771", "70251023 43 17908131433109550279", "7226269 152 18261669384707799016", "9709674 26 18270687446214257228" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59753, 10, -2 }, { 1137, 10, -2 }, { 572, 10, -2 }, { 146, 10, -2 }, { 1016, 10, -2 }, { 69, 10, -2 }, { 92, 10, -2 }, { 206, 10, -2 }, { -274, 10, -2 }, { -136, 10, -2 }, { 48, 10, -2 }, { -107, 10, -2 }, { -7, 10, -1 }, { 98, 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 { 1259575, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 339, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 115, 8, 36, 46, 98, 104, 45, 24, 127, 81, 50, 117, 27, 110, 65, 96, 53, 88, 43, 76, 67, 89, 59, 63, 121, 37, 112, 99, 19, 40, 58, 100, 66, 122, 119, 35, 47, 31, 62, 79, 87, 126, 55, 109, 80, 72, 61, 51, 29, 85, 82, 130, 69, 21, 33, 124, 6, 25, 39, 123, 15, 64, 14, 49, 30, 106, 77, 54, 38, 41, 120, 118, 97, 5, 10, 105, 26, 44, 128, 28, 78, 86, 75, 95, 48, 2, 90, 101, 84, 83, 73, 18, 93, 11, 57, 52, 107, 131, 7, 34, 116, 92, 22, 111, 91, 56, 74, 125, 9, 32, 70, 4, 23, 129, 12, 102, 68, 16, 114, 60, 71, 13, 108, 42, 3, 94, 20, 113, 17, 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 { "41", "1 -0.08", "10 0.44", "11 -0.14", "12 0.24", "13 0.05", "14 0.57", "15 -0.15", "16 -0.15", "17 0.09", "18 0.08", "19 0.44", "2 -0.36", "20 -0.11", "21 -0.15", "22 -0.15", "23 0.54", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.28", "3 -0.57", "30 0.28", "31 0.28", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "5 -0.36", "6 -0.57", "7 -0.73", "8 -0.57", "9 -0.49" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 donor", "5 1 8 13 19 20 rings", "6 11 15 16 18 21 22 rings", "6 17 24 25 26 27 28 rings" } } }, count { heavy-atom 31, 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 6 } } }