PC-Compounds ::= { { id { id cid 58797657 }, 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 }, element { s, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18 }, aid2 { 8, 9, 10, 11, 15, 28, 15, 7, 9, 10, 12, 8, 15, 19, 20, 21, 10, 12, 13, 16, 14, 22, 17, 18, 17, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 15, bottom 8, below 19, parity counterclockwise, 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 }, conformers { { x { { 22969, 10, -4 }, { -6894, 10, -4 }, { 56512, 10, -4 }, { 37224, 10, -4 }, { 23037, 10, -4 }, { -7404, 10, -4 }, { 37154, 10, -4 }, { 38289, 10, -4 }, { 15251, 10, -4 }, { 55, 10, -3 }, { -22271, 10, -4 }, { -20529, 10, -4 }, { -3496, 10, -3 }, { -46052, 10, -4 }, { 43266, 10, -4 }, { -31906, 10, -4 }, { -44568, 10, -4 }, { -59668, 10, -4 }, { 42208, 10, -4 }, { 38413, 10, -4 }, { 47003, 10, -4 }, { -36076, 10, -4 }, { -3086, 10, -3 }, { -53235, 10, -4 }, { -62058, 10, -4 }, { -60296, 10, -4 }, { -67295, 10, -4 }, { 60706, 10, -4 } }, y { { -18893, 10, -4 }, { 12612, 10, -4 }, { 5247, 10, -4 }, { 14918, 10, -4 }, { 5674, 10, -4 }, { -11699, 10, -4 }, { 1521, 10, -4 }, { -1362, 10, -3 }, { -3784, 10, -4 }, { -2157, 10, -4 }, { 5944, 10, -4 }, { -7202, 10, -4 }, { 11919, 10, -4 }, { 4369, 10, -4 }, { 8025, 10, -4 }, { -1461, 10, -3 }, { -8725, 10, -4 }, { 10461, 10, -4 }, { 5555, 10, -4 }, { -17639, 10, -4 }, { -17425, 10, -4 }, { 22156, 10, -4 }, { -24845, 10, -4 }, { -14549, 10, -4 }, { 15305, 10, -4 }, { 17927, 10, -4 }, { 2885, 10, -4 }, { 9425, 10, -4 } }, z { { 1009, 10, -4 }, { -6624, 10, -4 }, { 5572, 10, -4 }, { 12922, 10, -4 }, { -75, 10, -2 }, { 1978, 10, -4 }, { -719, 10, -3 }, { -6882, 10, -4 }, { -3312, 10, -4 }, { -2259, 10, -4 }, { -2572, 10, -4 }, { 1857, 10, -4 }, { -3261, 10, -4 }, { 629, 10, -4 }, { 4839, 10, -4 }, { 5729, 10, -4 }, { 5069, 10, -4 }, { -4, 10, -4 }, { -16042, 10, -4 }, { -17065, 10, -4 }, { -1493, 10, -4 }, { -6717, 10, -4 }, { 9217, 10, -4 }, { 8101, 10, -4 }, { 9516, 10, -4 }, { -7995, 10, -4 }, { -2105, 10, -4 }, { 13394, 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 "03812E5900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 336399, 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 { 40733, 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 { "11045977 3 18342176682528678056", "11089746 13 17989200451842254232", "11128504 68 14261349184786082040", "11132069 177 18259706696543943415", "11401426 45 18335139795827292559", "11595378 159 17241034418895416477", "117890 112 18272091561344414961", "12236239 1 16588024623573401548", "12403259 415 18335137531778498493", "12507560 40 18411418375996216590", "12616971 3 16588029034583988087", "13214271 11 18410574011433120567", "13533116 47 18271245997736428463", "13675066 3 18408328799840784791", "15048467 5 18131634461397035729", "15196674 1 18335143076955869039", "15375358 24 18335424573201687787", "15536298 74 18408889503362961918", "17834072 33 17489582385619100671", "1813 80 16298111968766593335", "200 152 17988924466435017783", "20645477 56 18409448094214344805", "20645477 70 17917433069029633630", "21150785 3 15913319217789633445", "21267235 1 18188504487955777631", "21618674 25 18412823594806408002", "22485316 2 18413109463555735487", "22854114 59 18342740732120295082", "23366157 5 16953390280289543021", "23402539 116 18334008423863310495", "23557571 272 18114752516434319277", "23559900 14 18335707117867822534", "26918003 58 18409449189088211408", "300161 21 18409444770099659263", "34797466 226 17275390923622242405", "34934 24 18409163312070968999", "3545911 37 18408326566230846703", "4214541 1 18334861589130816085", "465052 167 11314311628981541736", "495365 180 18059564776704513466", "5104073 3 18335145237498376147", "5374978 207 18336542737919546002", "542803 24 16877949347064395046", "573450 72 17385999594094601193", "59755656 215 18411143494327523078", "633830 44 16414937278241009391", "7364860 26 18268990895741888542", "77779 3 18408328765438919919", "9709674 26 18334305265938146003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35643, 10, -2 }, { 1224, 10, -2 }, { 166, 10, -2 }, { 87, 10, -2 }, { 133, 10, -2 }, { 36, 10, -2 }, { 6, 10, -2 }, { -259, 10, -2 }, { 174, 10, -2 }, { -18, 10, -2 }, { 12, 10, -2 }, { -61, 10, -2 }, { -14, 10, -2 }, { 103, 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 { 752447, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2029, 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 { 1, 10, 8, 12, 5, 4, 9, 3, 11, 7, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.37", "10 0.29", "11 0.04", "12 0.23", "13 -0.15", "14 -0.14", "15 0.66", "16 -0.15", "17 -0.15", "18 0.14", "2 -0.08", "22 0.15", "23 0.15", "24 0.15", "28 0.5", "3 -0.65", "4 -0.57", "5 -0.7", "6 -0.57", "7 0.31", "8 0.23", "9 0.68" } }, { 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 { 26, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 3 4 15 anion", "5 1 5 7 8 9 rings", "5 2 6 10 11 12 rings", "6 11 12 13 14 16 17 rings" } } }, count { heavy-atom 18, 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 1 } } }