PC-Compounds ::= { { id { id cid 70598593 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 8, 9, 10, 30, 18, 19, 18, 6, 7, 22, 23, 8, 10, 9, 13, 12, 15, 11, 14, 18, 14, 24, 16, 25, 26, 17, 27, 17, 28, 29, 20, 31, 32, 21, 33, 34, 35 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 21603, 10, -4 }, { -6554, 10, -4 }, { -38795, 10, -4 }, { -32259, 10, -4 }, { 19899, 10, -4 }, { 7936, 10, -4 }, { 32828, 10, -4 }, { 9419, 10, -4 }, { 32969, 10, -4 }, { -4927, 10, -4 }, { -1612, 10, -3 }, { -1798, 10, -4 }, { 44963, 10, -4 }, { -14553, 10, -4 }, { 45072, 10, -4 }, { 57043, 10, -4 }, { 57094, 10, -4 }, { -29545, 10, -4 }, { -52414, 10, -4 }, { -60904, 10, -4 }, { -70958, 10, -4 }, { 20265, 10, -4 }, { 19055, 10, -4 }, { -654, 10, -4 }, { 45055, 10, -4 }, { -23048, 10, -4 }, { 45199, 10, -4 }, { 66405, 10, -4 }, { 66496, 10, -4 }, { 1945, 10, -4 }, { -55514, 10, -4 }, { -53244, 10, -4 }, { -58723, 10, -4 }, { -76777, 10, -4 }, { -73553, 10, -4 } }, y { { 15611, 10, -4 }, { -23633, 10, -4 }, { 1217, 10, -4 }, { -18975, 10, -4 }, { -1346, 10, -3 }, { -4587, 10, -4 }, { -5851, 10, -4 }, { 924, 10, -3 }, { 8045, 10, -4 }, { -10141, 10, -4 }, { -1976, 10, -4 }, { 17416, 10, -4 }, { -12677, 10, -4 }, { 11796, 10, -4 }, { 15035, 10, -4 }, { -5695, 10, -4 }, { 8156, 10, -4 }, { -762, 10, -3 }, { -3191, 10, -4 }, { 7759, 10, -4 }, { 1353, 10, -3 }, { -20716, 10, -4 }, { -18767, 10, -4 }, { 28165, 10, -4 }, { -23483, 10, -4 }, { 18421, 10, -4 }, { 25839, 10, -4 }, { -1106, 10, -3 }, { 13592, 10, -4 }, { -28166, 10, -4 }, { -5905, 10, -4 }, { -12004, 10, -4 }, { 11145, 10, -4 }, { 2144, 10, -3 }, { 1051, 10, -3 } }, z { { -1781, 10, -4 }, { 625, 10, -4 }, { 2151, 10, -4 }, { -6763, 10, -4 }, { 1293, 10, -4 }, { -492, 10, -4 }, { 134, 10, -3 }, { -1908, 10, -4 }, { -172, 10, -4 }, { -749, 10, -4 }, { -2397, 10, -4 }, { -3558, 10, -4 }, { 292, 10, -3 }, { -3802, 10, -4 }, { -102, 10, -4 }, { 2989, 10, -4 }, { 148, 10, -3 }, { -2678, 10, -4 }, { 239, 10, -3 }, { 7942, 10, -4 }, { 1271, 10, -4 }, { -6928, 10, -4 }, { 10858, 10, -4 }, { -4689, 10, -4 }, { 411, 10, -3 }, { -5243, 10, -4 }, { -1274, 10, -4 }, { 4221, 10, -4 }, { 1534, 10, -4 }, { 1682, 10, -4 }, { -7768, 10, -4 }, { 885, 10, -3 }, { 18037, 10, -4 }, { 5874, 10, -4 }, { -8815, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04353FC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 606781, 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 { 35576, 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 18337687385242825006", "11089746 13 17632572760663038929", "11578080 2 17344332604833611778", "12236239 1 18273495684800367151", "12403259 415 18261662732104417348", "13140716 1 18264207096389198810", "13167372 99 18341614772184520697", "13533116 47 14332860244251548700", "13583140 156 15123787409621268319", "13862211 1 18408595981182398934", "14251764 18 18412266155960405709", "14790565 3 18409735062280562965", "15048467 5 18131632279221125617", "15142383 8 17676201338950556501", "15196674 1 18338233872639354606", "15527383 91 18410855464634496001", "1813 80 17240204322265821836", "19141452 34 18412543244942356447", "19489759 90 15841556267108403099", "200 152 18273209828645804302", "20281389 69 18410011031562932865", "21150785 3 13183014129459947913", "21267235 1 18335704897881394242", "21304253 13 18341612633217493272", "21421861 104 18041548153708129250", "21792934 111 18337095770851880160", "23402539 116 18272364304225130831", "23559900 14 18340762771570375368", "300161 21 18060134357849725035", "335352 9 18410856563982243102", "34934 24 18411697686457440719", "350125 39 18409167696990264477", "4073 2 18041284377785126202", "4340502 62 16298386846641784842", "4463277 17 18408886230766492429", "5104073 3 18336540633359405714", "59755656 215 18341055116238718518", "6328613 192 18342460361188115297", "7495541 125 13768214921114482983", "9709674 26 18410294710010970606" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40869, 10, -2 }, { 1486, 10, -2 }, { 189, 10, -2 }, { 69, 10, -2 }, { 1279, 10, -2 }, { 25, 10, -2 }, { 2, 10, -2 }, { -363, 10, -2 }, { 281, 10, -2 }, { -12, 10, -2 }, { -13, 10, -2 }, { 23, 10, -2 }, { -1, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 89679, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2195, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 5, 8, 4, 7, 6, 3, 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 { "31", "1 -0.17", "10 0.08", "11 0.09", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.63", "19 0.42", "2 -0.53", "20 -0.29", "21 -0.3", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.43", "30 0.45", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 0.29", "6 -0.14", "7 -0.14", "8 0.08", "9 0.08" } }, { 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 { 44, 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 { "7", "1 1 acceptor", "1 2 donor", "1 21 hydrophobe", "1 4 acceptor", "6 1 5 6 7 8 9 rings", "6 6 8 10 11 12 14 rings", "6 7 9 13 15 16 17 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 4 } } }