PC-Compounds ::= { { id { id cid 57167901 }, 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 }, element { n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 15, 16, 17, 19 }, aid2 { 2, 12, 15, 13, 17, 14, 15, 16, 17, 12, 20, 13, 21, 18, 20, 19, 21, 18, 25, 26, 20, 27, 28, 21, 29, 30, 14, 16, 18, 22, 19, 23, 24 }, order { single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 3641, 10, -4 }, { -8212, 10, -4 }, { 20249, 10, -4 }, { -24738, 10, -4 }, { 14762, 10, -4 }, { -19617, 10, -4 }, { 37829, 10, -4 }, { -42749, 10, -4 }, { 47488, 10, -4 }, { 28731, 10, -4 }, { -3386, 10, -3 }, { 1426, 10, -3 }, { -18964, 10, -4 }, { 24453, 10, -4 }, { 7728, 10, -4 }, { -29105, 10, -4 }, { -12172, 10, -4 }, { 366, 10, -2 }, { -41367, 10, -4 }, { 26992, 10, -4 }, { -31948, 10, -4 }, { 1206, 10, -4 }, { -553, 10, -3 }, { -50048, 10, -4 }, { 466, 10, -2 }, { 5621, 10, -3 }, { 21022, 10, -4 }, { 37661, 10, -4 }, { -42874, 10, -4 }, { -26188, 10, -4 } }, y { { -10067, 10, -4 }, { -9518, 10, -4 }, { -17118, 10, -4 }, { -13604, 10, -4 }, { 8341, 10, -4 }, { 5527, 10, -4 }, { 10761, 10, -4 }, { 9242, 10, -4 }, { -3604, 10, -4 }, { 25028, 10, -4 }, { 19469, 10, -4 }, { -189, 10, -3 }, { -2378, 10, -4 }, { -6427, 10, -4 }, { -19048, 10, -4 }, { -5046, 10, -4 }, { -16094, 10, -4 }, { 317, 10, -4 }, { 1114, 10, -4 }, { 14076, 10, -4 }, { 10919, 10, -4 }, { -26738, 10, -4 }, { -22532, 10, -4 }, { -162, 10, -4 }, { -11395, 10, -4 }, { 1455, 10, -4 }, { 28001, 10, -4 }, { 29748, 10, -4 }, { 23808, 10, -4 }, { 21132, 10, -4 } }, z { { -846, 10, -4 }, { 4613, 10, -4 }, { -13941, 10, -4 }, { 19005, 10, -4 }, { 10443, 10, -4 }, { -1067, 10, -3 }, { 2844, 10, -4 }, { -3834, 10, -4 }, { -13675, 10, -4 }, { 19042, 10, -4 }, { -2294, 10, -3 }, { 1783, 10, -4 }, { 147, 10, -4 }, { -6437, 10, -4 }, { -10349, 10, -4 }, { 9208, 10, -4 }, { 15957, 10, -4 }, { -5698, 10, -4 }, { 6916, 10, -4 }, { 10274, 10, -4 }, { -11842, 10, -4 }, { -14278, 10, -4 }, { 21573, 10, -4 }, { 1325, 10, -3 }, { -20058, 10, -4 }, { -12955, 10, -4 }, { 24862, 10, -4 }, { 19381, 10, -4 }, { -24368, 10, -4 }, { -29304, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0368501D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 482865, 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 { 61167, 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 { "10366900 7 18410297995000984421", "10498660 4 17750230314361222341", "11471102 20 17917438626890984626", "11595378 159 16298102094694847157", "11725454 13 18264462092713019017", "12236239 1 16056606425932493715", "12403259 415 18340492256468943808", "12596602 18 15213311845304146829", "12730499 353 18342181055380684083", "13134695 92 18059296457592055422", "13583140 156 18335691793414084738", "13965767 371 15431999038817257253", "14739800 52 17169553120097524396", "14957384 54 16660635237415896205", "16945 1 17917721192789713186", "17349148 13 17203604853053618094", "17357779 13 18130515136927068832", "1813 80 16555682338998493790", "18186145 218 18131628993307347858", "18219364 16 18201163264163020506", "19049666 15 18262806137944238027", "192875 21 17132117931340857002", "19862831 5 16272207487711420575", "19930381 70 17628624551841588897", "200 152 16917072135312391355", "20510252 161 17822580413083647157", "20645477 70 18060145319070800302", "21033648 29 18409162229517748880", "21427221 339 15502925316789002460", "21639500 275 17918274268317681642", "22112679 90 15267071336630654083", "231179 274 18411418414851401594", "23402539 116 17822294634671434443", "23493267 7 17967254187114746456", "23557571 272 18187660136488378787", "23559900 14 17968102967321610358", "23598291 2 16198205845330858423", "238 59 18058995220816915669", "25 1 18201723937841920390", "3082319 5 16056880242882093873", "341906 21 17458335334541532885", "474 4 17560799987148983560", "633830 44 17274558610325740256", "7097593 13 15792275025789742720", "7471813 234 16415481519754674728", "77492 1 16128665119366089331", "7808743 9 17603310331893638877", "81228 2 17619628424807087370", "90316 7 15357971231748589343", "9971528 1 17060625473848286792" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37738, 10, -2 }, { 819, 10, -2 }, { 195, 10, -2 }, { 18, 10, -1 }, { 33, 10, -2 }, { 35, 10, -2 }, { 1, 10, -2 }, { 309, 10, -2 }, { -13, 10, -1 }, { 2, 10, -1 }, { 16, 10, -2 }, { -3, 10, -1 }, { 39, 10, -2 }, { 283, 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 { 860867, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1879, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 6, 5, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 0.3", "10 -0.9", "11 -0.9", "12 0.11", "13 0.11", "14 0.23", "15 0.04", "16 0.23", "17 0.04", "18 0.41", "19 0.16", "2 0.3", "20 0.72", "21 0.72", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.4", "28 0.4", "29 0.4", "3 -0.57", "30 0.4", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.62", "8 -0.62", "9 -0.9" } }, { 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 { 1, 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 { "12", "1 10 donor", "1 11 donor", "1 9 cation", "1 9 donor", "3 1 3 15 cation", "3 2 4 17 cation", "4 5 7 10 20 cation", "4 6 8 11 21 cation", "5 1 3 12 14 15 rings", "5 2 4 13 16 17 rings", "6 5 7 12 14 18 20 rings", "6 6 8 13 16 19 21 rings" } } }, count { heavy-atom 21, 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 27 } } }