PC-Compounds ::= { { id { id cid 60110349 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 24, 24, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 17, 27, 21, 29, 22, 30, 25, 28, 26, 32, 23, 25, 35, 38, 10, 25, 44, 11, 13, 39, 12, 40, 41, 14, 42, 43, 16, 19, 15, 18, 16, 17, 20, 21, 22, 45, 23, 46, 24, 47, 22, 26, 26, 48, 49, 50, 51, 31, 52, 53, 54, 55, 56, 57, 58, 59, 33, 34, 60, 61, 62, 35, 63, 36, 64, 37, 37, 65, 66, 67, 68, 69 }, order { 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, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 9, top 11, bottom 13, below 39, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 7612, 10, -4 }, { -11407, 10, -4 }, { -14279, 10, -4 }, { -17399, 10, -4 }, { 61379, 10, -4 }, { 39914, 10, -4 }, { -47, 10, -4 }, { -56978, 10, -4 }, { 2507, 10, -4 }, { 16507, 10, -4 }, { 19542, 10, -4 }, { 22253, 10, -4 }, { 2512, 10, -3 }, { 13481, 10, -4 }, { 1507, 10, -3 }, { 25481, 10, -4 }, { 6603, 10, -4 }, { 3574, 10, -4 }, { 31094, 10, -4 }, { 35316, 10, -4 }, { -3209, 10, -4 }, { -4707, 10, -4 }, { 39809, 10, -4 }, { 47278, 10, -4 }, { -4514, 10, -4 }, { 49439, 10, -4 }, { -307, 10, -4 }, { -25963, 10, -4 }, { -7063, 10, -4 }, { -27088, 10, -4 }, { -39645, 10, -4 }, { 71087, 10, -4 }, { -41982, 10, -4 }, { -50029, 10, -4 }, { -54702, 10, -4 }, { -62748, 10, -4 }, { -65086, 10, -4 }, { -45911, 10, -4 }, { 18159, 10, -4 }, { 1117, 10, -3 }, { 28299, 10, -4 }, { 32766, 10, -4 }, { 21083, 10, -4 }, { -2518, 10, -4 }, { 2261, 10, -4 }, { 29317, 10, -4 }, { 34911, 10, -4 }, { 55138, 10, -4 }, { 1377, 10, -4 }, { 2587, 10, -4 }, { -10949, 10, -4 }, { -21932, 10, -4 }, { -26385, 10, -4 }, { 2447, 10, -4 }, { -6041, 10, -4 }, { -14604, 10, -4 }, { -33635, 10, -4 }, { -31459, 10, -4 }, { -26306, 10, -4 }, { 67877, 10, -4 }, { 73429, 10, -4 }, { 80267, 10, -4 }, { -33534, 10, -4 }, { -48348, 10, -4 }, { -70833, 10, -4 }, { -75015, 10, -4 }, { -49519, 10, -4 }, { -3794, 10, -3 }, { -42279, 10, -4 } }, y { { 13808, 10, -4 }, { 32898, 10, -4 }, { 43743, 10, -4 }, { -17003, 10, -4 }, { -16096, 10, -4 }, { -33077, 10, -4 }, { -31759, 10, -4 }, { -4376, 10, -4 }, { -8962, 10, -4 }, { -9003, 10, -4 }, { 1379, 10, -4 }, { 15857, 10, -4 }, { -8204, 10, -4 }, { 20552, 10, -4 }, { 15064, 10, -4 }, { 4633, 10, -4 }, { 19246, 10, -4 }, { 30204, 10, -4 }, { -19548, 10, -4 }, { 856, 10, -3 }, { 28874, 10, -4 }, { 34352, 10, -4 }, { -21972, 10, -4 }, { 1583, 10, -4 }, { -20335, 10, -4 }, { -11576, 10, -4 }, { 2268, 10, -4 }, { -27892, 10, -4 }, { 44014, 10, -4 }, { 3902, 10, -3 }, { -22552, 10, -4 }, { -17737, 10, -4 }, { -15858, 10, -4 }, { -24288, 10, -4 }, { -10897, 10, -4 }, { -1933, 10, -3 }, { -12632, 10, -4 }, { -2959, 10, -4 }, { -1874, 10, -3 }, { 14, 10, -2 }, { -2005, 10, -4 }, { 16976, 10, -4 }, { 22408, 10, -4 }, { -153, 10, -4 }, { 34478, 10, -4 }, { -28698, 10, -4 }, { 18552, 10, -4 }, { 821, 10, -3 }, { -717, 10, -4 }, { -6036, 10, -4 }, { 4478, 10, -4 }, { -3302, 10, -3 }, { -35109, 10, -4 }, { 4178, 10, -3 }, { 52942, 10, -4 }, { 45968, 10, -4 }, { 47663, 10, -4 }, { 32528, 10, -4 }, { 33632, 10, -4 }, { -25094, 10, -4 }, { -8214, 10, -4 }, { -21461, 10, -4 }, { -1479, 10, -3 }, { -29468, 10, -4 }, { -20678, 10, -4 }, { -8792, 10, -4 }, { 2455, 10, -4 }, { 311, 10, -3 }, { -12682, 10, -4 } }, z { { 19859, 10, -4 }, { 15138, 10, -4 }, { -10131, 10, -4 }, { -10332, 10, -4 }, { 17708, 10, -4 }, { 13263, 10, -4 }, { -13272, 10, -4 }, { 22967, 10, -4 }, { -16691, 10, -4 }, { -20484, 10, -4 }, { -31523, 10, -4 }, { -27223, 10, -4 }, { -7844, 10, -4 }, { -1592, 10, -3 }, { -302, 10, -3 }, { -654, 10, -4 }, { 7365, 10, -4 }, { -18147, 10, -4 }, { -375, 10, -3 }, { 7667, 10, -4 }, { 5004, 10, -4 }, { -7717, 10, -4 }, { 7982, 10, -4 }, { 1158, 10, -3 }, { -13428, 10, -4 }, { 12307, 10, -4 }, { 22516, 10, -4 }, { -6705, 10, -4 }, { 22935, 10, -4 }, { -1426, 10, -3 }, { -3634, 10, -4 }, { 7586, 10, -4 }, { 8379, 10, -4 }, { -12786, 10, -4 }, { 1124, 10, -3 }, { -9924, 10, -4 }, { 2088, 10, -4 }, { 31861, 10, -4 }, { -25312, 10, -4 }, { -38641, 10, -4 }, { -37221, 10, -4 }, { -2426, 10, -3 }, { -3595, 10, -3 }, { -16306, 10, -4 }, { -2806, 10, -3 }, { -9395, 10, -4 }, { 12043, 10, -4 }, { 15199, 10, -4 }, { 32899, 10, -4 }, { 16007, 10, -4 }, { 21217, 10, -4 }, { 2117, 10, -4 }, { -14954, 10, -4 }, { 27872, 10, -4 }, { 16685, 10, -4 }, { 30608, 10, -4 }, { -15669, 10, -4 }, { -6607, 10, -4 }, { -23756, 10, -4 }, { 126, 10, -4 }, { 2697, 10, -4 }, { 12231, 10, -4 }, { 15106, 10, -4 }, { -2219, 10, -3 }, { -1705, 10, -3 }, { 426, 10, -3 }, { 40668, 10, -4 }, { 27432, 10, -4 }, { 35359, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395360D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1663684, 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 { 60933, 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 { "10190108 129 18410017603169188850", "10439779 11 17916025844580678919", "10764073 3 17275384313683164384", "11456790 92 18335988632306464579", "11720765 8 17895192259123060029", "11828532 37 17605000385463200947", "12156800 1 17830414381548864539", "12422481 6 18201444618949368051", "12633046 712 17533231979783225059", "13692114 37 17694519052741725409", "13947930 73 17036417272420618938", "14068700 675 18260822701062602266", "15320295 40 17845350281172567399", "16993438 75 18191294984717706301", "17809404 112 14979413858241590311", "20764821 26 18339371786329392885", "21133410 90 17560500886349761433", "21927370 108 17677038068011164330", "22223350 30 17693952786667018542", "24941158 1 15866355850362058285", "345986 75 18190718904537883322", "3552219 110 18408039624873831732", "437795 70 12685388386621991763", "513202 73 18263358110177801786", "513532 50 15697459804472799301", "6009941 240 17313649452559679103", "6086070 43 18196377142020183167", "6371009 1 18131350860849681751", "653340 110 17843696473459432601", "8509985 295 18341611585308335071" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73009, 10, -2 }, { 1292, 10, -2 }, { 529, 10, -2 }, { 286, 10, -2 }, { 738, 10, -2 }, { 547, 10, -2 }, { -18, 10, -2 }, { -1451, 10, -2 }, { -639, 10, -2 }, { 146, 10, -2 }, { 4, 10, -1 }, { 35, 10, -2 }, { 96, 10, -2 }, { -199, 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 { 1569488, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3988, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 44, 15, 55, 53, 42, 51, 11, 20, 29, 56, 50, 49, 9, 37, 54, 22, 4, 5, 36, 39, 41, 27, 26, 13, 47, 30, 31, 14, 33, 43, 3, 46, 45, 38, 52, 32, 23, 7, 17, 2, 21, 18, 6, 28, 35, 24, 16, 25, 12, 8, 48, 40, 10, 19, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.36", "10 0.44", "12 0.14", "13 -0.14", "14 -0.14", "15 0.03", "16 -0.03", "17 0.08", "18 -0.15", "19 -0.14", "2 -0.36", "20 -0.15", "21 0.08", "22 0.08", "23 0.54", "24 -0.15", "25 0.78", "26 0.09", "27 0.28", "28 0.42", "29 0.28", "3 -0.36", "30 0.28", "31 -0.14", "32 0.28", "33 -0.15", "34 -0.15", "35 0.08", "36 -0.15", "37 -0.15", "38 0.28", "4 -0.43", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.57", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.57", "8 -0.36", "9 -0.73" } }, { 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 { 106, 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 14 15 17 18 21 22 rings", "6 31 33 34 35 36 37 rings", "7 10 11 12 13 14 15 16 rings", "7 13 16 19 20 23 24 26 rings" } } }, count { heavy-atom 38, 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 } } }