PC-Compounds ::= { { id { id cid 59904664 }, 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 }, element { s, f, f, f, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 35, 35, 35 }, aid2 { 6, 11, 12, 34, 34, 34, 34, 21, 32, 25, 26, 33, 30, 35, 27, 28, 14, 28, 41, 15, 17, 36, 16, 37, 38, 18, 39, 40, 20, 23, 19, 22, 20, 21, 24, 26, 25, 42, 27, 43, 29, 44, 26, 30, 31, 30, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 13, top 15, bottom 17, below 36, parity clockwise, 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 }, conformers { { x { { 4541, 10, -3 }, { 59045, 10, -4 }, { 62936, 10, -4 }, { 70812, 10, -4 }, { -5404, 10, -4 }, { 35687, 10, -4 }, { 21862, 10, -4 }, { -64232, 10, -4 }, { -58167, 10, -4 }, { -8227, 10, -4 }, { 47471, 10, -4 }, { 41407, 10, -4 }, { -9193, 10, -4 }, { -18966, 10, -4 }, { -12537, 10, -4 }, { -6153, 10, -4 }, { -27281, 10, -4 }, { 1261, 10, -4 }, { -5859, 10, -4 }, { -20731, 10, -4 }, { 1173, 10, -4 }, { 15233, 10, -4 }, { -39745, 10, -4 }, { -27151, 10, -4 }, { 22095, 10, -4 }, { 15085, 10, -4 }, { -50018, 10, -4 }, { -4701, 10, -4 }, { -41274, 10, -4 }, { -51409, 10, -4 }, { 5211, 10, -4 }, { -7339, 10, -4 }, { 24224, 10, -4 }, { 60097, 10, -4 }, { -70621, 10, -4 }, { -25495, 10, -4 }, { -4931, 10, -4 }, { -20187, 10, -4 }, { 539, 10, -4 }, { -13858, 10, -4 }, { -5572, 10, -4 }, { 20713, 10, -4 }, { -4316, 10, -3 }, { -21309, 10, -4 }, { -4361, 10, -3 }, { 1315, 10, -3 }, { 9705, 10, -4 }, { 11, 10, -3 }, { -12077, 10, -4 }, { -13922, 10, -4 }, { 2235, 10, -4 }, { 2962, 10, -3 }, { 30367, 10, -4 }, { 14764, 10, -4 }, { -71501, 10, -4 }, { -65382, 10, -4 }, { -80732, 10, -4 } }, y { { -5103, 10, -4 }, { 964, 10, -3 }, { 13366, 10, -4 }, { -46, 10, -2 }, { 20064, 10, -4 }, { 7988, 10, -4 }, { 2179, 10, -3 }, { 17298, 10, -4 }, { -2312, 10, -4 }, { -45619, 10, -4 }, { -11103, 10, -4 }, { -12863, 10, -4 }, { -22373, 10, -4 }, { -2108, 10, -3 }, { -22566, 10, -4 }, { -10133, 10, -4 }, { -8432, 10, -4 }, { -1466, 10, -4 }, { 5643, 10, -4 }, { 4545, 10, -4 }, { 13408, 10, -4 }, { -56, 10, -3 }, { -10077, 10, -4 }, { 16081, 10, -4 }, { 7274, 10, -4 }, { 14227, 10, -4 }, { 51, 10, -4 }, { -34585, 10, -4 }, { 18615, 10, -4 }, { 12223, 10, -4 }, { -33067, 10, -4 }, { 1305, 10, -3 }, { 35429, 10, -4 }, { 3674, 10, -4 }, { 11573, 10, -4 }, { -29868, 10, -4 }, { -3048, 10, -3 }, { -26186, 10, -4 }, { -13332, 10, -4 }, { -4083, 10, -4 }, { -14004, 10, -4 }, { -5979, 10, -4 }, { -2018, 10, -3 }, { 25049, 10, -4 }, { 27545, 10, -4 }, { -26119, 10, -4 }, { -42768, 10, -4 }, { -29273, 10, -4 }, { 19861, 10, -4 }, { 4434, 10, -4 }, { 9769, 10, -4 }, { 40135, 10, -4 }, { 36133, 10, -4 }, { 40734, 10, -4 }, { 698, 10, -4 }, { 14056, 10, -4 }, { 15706, 10, -4 } }, z { { 4821, 10, -4 }, { -11547, 10, -4 }, { 9605, 10, -4 }, { 57, 10, -4 }, { -14703, 10, -4 }, { 6282, 10, -4 }, { -13282, 10, -4 }, { 3227, 10, -4 }, { -15414, 10, -4 }, { -718, 10, -3 }, { 1785, 10, -3 }, { -6743, 10, -4 }, { -6625, 10, -4 }, { 4014, 10, -4 }, { 17989, 10, -4 }, { 24322, 10, -4 }, { 1664, 10, -4 }, { 14488, 10, -4 }, { 4598, 10, -4 }, { 3966, 10, -4 }, { -4747, 10, -4 }, { 14934, 10, -4 }, { -314, 10, -3 }, { 6626, 10, -4 }, { 5655, 10, -4 }, { -4173, 10, -4 }, { -6512, 10, -4 }, { -11265, 10, -4 }, { 7717, 10, -4 }, { 1819, 10, -4 }, { -22492, 10, -4 }, { -2695, 10, -3 }, { -9876, 10, -4 }, { 572, 10, -4 }, { 14442, 10, -4 }, { 3007, 10, -4 }, { 17565, 10, -4 }, { 2499, 10, -3 }, { 32411, 10, -4 }, { 29282, 10, -4 }, { -11087, 10, -4 }, { 22598, 10, -4 }, { -5383, 10, -4 }, { 8771, 10, -4 }, { 13513, 10, -4 }, { -19599, 10, -4 }, { -24784, 10, -4 }, { -3139, 10, -3 }, { -34071, 10, -4 }, { -25496, 10, -4 }, { -31123, 10, -4 }, { -1814, 10, -3 }, { -843, 10, -4 }, { -8406, 10, -4 }, { 13421, 10, -4 }, { 23741, 10, -4 }, { 1509, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0392129800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 128074, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55868, 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 { "10906281 52 18262535722550408616", "11370993 70 18202844352838259630", "11488393 25 17975965467455333155", "11524674 6 17775280556749481662", "11578080 2 17985256615762001944", "12107698 1 18043537315955217739", "12156800 1 16228584200713356407", "12236239 1 18334574634013667569", "12422481 6 18120920725263996643", "13140716 1 17531815782583405256", "13583140 156 17129577114757045312", "1361 2 18340491067074615934", "14028597 1 16988296265899894771", "14840074 17 18113335297485632022", "14955137 171 17749402455399466961", "15131766 46 14708927443867683326", "15183329 4 18333444335442706297", "15276724 80 17894345575789112820", "15297060 5 18201721743699136811", "15361156 5 17896325878003920676", "15849732 13 17749395858055224585", "16090146 7 18272105901749652042", "18603816 31 17774990294406976694", "18681886 176 18339913900900744985", "19319366 153 17095237004331455674", "20511986 3 18188481484780606464", "21033648 29 17988630931016034928", "21781055 127 17986138269062661673", "23559900 14 18268985552380586184", "23598288 3 18119819263763337443", "249057 3 18410295826607353040", "3178227 256 17822021878293764505", "340366 18 18335986462324333756", "4017518 198 17917717894629858142", "404807 14 16980143219296584670", "5080951 261 18047719815769932202", "5265222 85 18201158866385495432", "59755656 215 18269273465940092693", "6669772 16 18188492371890394699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65038, 10, -2 }, { 1361, 10, -2 }, { 36, 10, -1 }, { 194, 10, -2 }, { 445, 10, -2 }, { 298, 10, -2 }, { 31, 10, -2 }, { -619, 10, -2 }, { -22, 10, -1 }, { -2, 10, -1 }, { 188, 10, -2 }, { -11, 10, -2 }, { 49, 10, -2 }, { -95, 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 { 1379722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 91, 33, 86, 103, 24, 62, 55, 116, 14, 108, 56, 22, 101, 112, 72, 57, 21, 105, 10, 30, 99, 74, 63, 78, 84, 113, 68, 40, 114, 59, 19, 8, 87, 109, 77, 115, 45, 38, 46, 96, 88, 15, 93, 67, 106, 60, 89, 79, 104, 50, 92, 71, 28, 69, 58, 7, 25, 97, 34, 73, 17, 20, 61, 107, 52, 41, 47, 98, 48, 23, 29, 76, 31, 12, 81, 49, 6, 37, 18, 82, 110, 94, 90, 42, 66, 13, 100, 70, 53, 3, 2, 26, 36, 85, 95, 35, 9, 16, 4, 27, 43, 39, 54, 65, 32, 75, 64, 11, 111, 102, 83, 44, 5, 51, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.38", "10 -0.57", "11 -0.65", "12 -0.65", "13 -0.73", "14 0.44", "16 0.14", "17 -0.14", "18 -0.14", "19 0.03", "2 -0.34", "20 -0.03", "21 0.08", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.08", "26 0.08", "27 0.54", "28 0.57", "29 -0.15", "3 -0.34", "30 0.09", "31 0.06", "32 0.28", "33 0.28", "34 1.13", "35 0.28", "4 -0.34", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.36", "6 -0.27", "7 -0.36", "8 -0.36", "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 { 86, 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 { "11", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 18 19 21 22 25 26 rings", "7 14 15 16 17 18 19 20 rings", "7 17 20 23 24 27 29 30 rings" } } }, count { heavy-atom 35, 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 } } }