PC-Compounds ::= { { id { id cid 49790733 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 9, 13, 16, 5, 17, 21, 16, 19, 34, 18, 23, 25, 8, 9, 12, 11, 13, 10, 14, 16, 17, 18, 15, 26, 27, 15, 28, 29, 30, 31, 20, 32, 33, 22, 23, 35, 36, 37, 24, 38, 39, 25, 40, 41 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 439, 10, -4 }, { -26982, 10, -4 }, { 57807, 10, -4 }, { -23295, 10, -4 }, { 55651, 10, -4 }, { -57959, 10, -4 }, { 17785, 10, -4 }, { 22765, 10, -4 }, { 4018, 10, -4 }, { -4698, 10, -4 }, { 36604, 10, -4 }, { 23383, 10, -4 }, { 11858, 10, -4 }, { 1084, 10, -4 }, { 14868, 10, -4 }, { -18996, 10, -4 }, { 46718, 10, -4 }, { 42682, 10, -4 }, { -37177, 10, -4 }, { -43382, 10, -4 }, { 70986, 10, -4 }, { -40602, 10, -4 }, { -5205, 10, -3 }, { -4649, 10, -3 }, { -55017, 10, -4 }, { 34057, 10, -4 }, { 10558, 10, -4 }, { -5125, 10, -4 }, { 19074, 10, -4 }, { 47012, 10, -4 }, { 38279, 10, -4 }, { -37624, 10, -4 }, { -42669, 10, -4 }, { -16406, 10, -4 }, { 70858, 10, -4 }, { 77942, 10, -4 }, { 73794, 10, -4 }, { -33863, 10, -4 }, { -54604, 10, -4 }, { -44465, 10, -4 }, { -59862, 10, -4 } }, y { { -4854, 10, -4 }, { 25003, 10, -4 }, { -10492, 10, -4 }, { 7373, 10, -4 }, { -20249, 10, -4 }, { -9395, 10, -4 }, { 8853, 10, -4 }, { -4306, 10, -4 }, { 7982, 10, -4 }, { 1881, 10, -3 }, { -8359, 10, -4 }, { 21387, 10, -4 }, { -12214, 10, -4 }, { 31176, 10, -4 }, { 32468, 10, -4 }, { 17404, 10, -4 }, { -3082, 10, -4 }, { -18897, 10, -4 }, { 4883, 10, -4 }, { -5053, 10, -4 }, { -8704, 10, -4 }, { -18634, 10, -4 }, { -981, 10, -4 }, { -27601, 10, -4 }, { -2252, 10, -3 }, { 22737, 10, -4 }, { -22729, 10, -4 }, { 40065, 10, -4 }, { 42223, 10, -4 }, { 5016, 10, -4 }, { -25683, 10, -4 }, { 1099, 10, -4 }, { 14366, 10, -4 }, { 1494, 10, -4 }, { -347, 10, -4 }, { -6604, 10, -4 }, { -17909, 10, -4 }, { -22329, 10, -4 }, { 9482, 10, -4 }, { -3823, 10, -3 }, { -29097, 10, -4 } }, z { { -4498, 10, -4 }, { 3235, 10, -4 }, { 3898, 10, -4 }, { -11369, 10, -4 }, { -5089, 10, -4 }, { 13654, 10, -4 }, { 146, 10, -4 }, { -1759, 10, -4 }, { -1644, 10, -4 }, { -623, 10, -4 }, { -895, 10, -4 }, { 318, 10, -3 }, { -4544, 10, -4 }, { 24, 10, -2 }, { 4271, 10, -4 }, { -2574, 10, -4 }, { 6755, 10, -4 }, { -798, 10, -3 }, { -1453, 10, -3 }, { -5138, 10, -4 }, { 9507, 10, -4 }, { -6213, 10, -4 }, { 4876, 10, -4 }, { 2634, 10, -4 }, { 12301, 10, -4 }, { 4582, 10, -4 }, { -668, 10, -3 }, { 3306, 10, -4 }, { 6579, 10, -4 }, { 13917, 10, -4 }, { -15154, 10, -4 }, { -24804, 10, -4 }, { -14347, 10, -4 }, { -15964, 10, -4 }, { 16546, 10, -4 }, { 1343, 10, -4 }, { 14686, 10, -4 }, { -13893, 10, -4 }, { 624, 10, -3 }, { 1985, 10, -4 }, { 19443, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BF0D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 498018, 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 { 45776, 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 { "11135609 12 18409731768140854473", "11796584 16 18041551447435809093", "12035758 1 18271795852967392042", "12107183 9 18270977760835095545", "12166972 35 17821451257702215164", "12293681 25 17606412204814583441", "12422481 6 17346321474869969422", "12633257 1 18272096041217026399", "12760667 363 18413103962235184543", "13103583 49 18129678469066238627", "13540713 4 18264187236566716317", "13673619 4 18040439910601185333", "13740256 8 18409448089618814124", "14251751 18 18187083961781877655", "14790565 3 17257656041136796613", "14950920 106 17916876849738325563", "14955137 171 18131072623660795844", "15042514 8 18268712701887453390", "15475509 84 17846230951136857057", "15510800 12 17751642281013344515", "15927050 60 17694501855649856468", "16110190 28 18272372009470572655", "17138139 8 17603298284731998050", "17492 89 18050569835840725971", "17686467 74 18410284784905454512", "17780758 139 18201722843110329595", "193927 3 18412547595670211885", "19611394 137 18409726301359474754", "19841028 212 18120651603410593683", "20028762 73 18201435930305148159", "20567600 70 18408600379339433266", "21033648 29 17345733219043261882", "21267235 1 18412829062885058902", "221490 88 18410290341359051293", "2260408 40 17060074630906818582", "23559900 14 18337096934920028741", "2747138 104 18342734105893307640", "2838139 119 9295289417406377723", "314194 84 18201710765187572094", "329604 57 18334581247978031478", "335352 9 18412258407676289797", "3421961 26 18341050825592945201", "4073 2 18268991999363360522", "445580 182 17703800171929588977", "5104073 3 18057879152865764858", "5486654 36 18410862027756104617", "636775 8 18339089186356691398", "6371380 46 18334290938950145689", "7495541 125 18335422399979540516", "8863177 126 18115877467544246979", "9862886 166 17967816050262451178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48283, 10, -2 }, { 1496, 10, -2 }, { 34, 10, -1 }, { 103, 10, -2 }, { 411, 10, -2 }, { 178, 10, -2 }, { 1, 10, -2 }, { -1377, 10, -2 }, { 398, 10, -2 }, { -58, 10, -2 }, { 4, 10, -1 }, { -79, 10, -2 }, { -24, 10, -2 }, { 124, 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 { 1073645, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2596, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 72, 46, 50, 56, 68, 47, 21, 30, 22, 40, 48, 70, 12, 26, 73, 28, 63, 58, 64, 38, 35, 4, 18, 74, 23, 60, 62, 41, 51, 49, 16, 19, 39, 66, 52, 44, 69, 55, 37, 24, 2, 61, 3, 42, 67, 25, 57, 27, 15, 65, 71, 20, 11, 36, 54, 9, 34, 17, 43, 13, 5, 53, 10, 59, 8, 45, 29, 32, 31, 7, 6, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.28", "10 0.09", "12 -0.15", "13 -0.01", "14 -0.15", "15 -0.15", "16 0.54", "17 -0.3", "18 0.14", "19 0.44", "2 -0.57", "20 -0.14", "21 0.26", "22 -0.15", "23 0.16", "24 -0.15", "25 0.16", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.31", "30 0.15", "31 0.15", "34 0.37", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "5 -0.71", "6 -0.62", "9 0.14" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "5 1 7 8 9 13 rings", "5 3 5 11 17 18 rings", "6 6 20 22 23 24 25 rings", "6 7 9 10 12 14 15 rings" } } }, count { heavy-atom 25, 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 2 } } }