PC-Compounds ::= { { id { id cid 6131 }, 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 { p, o, o, o, o, o, o, o, o, n, n, n, 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, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20 }, aid2 { 5, 7, 8, 9, 15, 16, 13, 28, 14, 29, 17, 19, 34, 35, 16, 18, 19, 19, 21, 21, 32, 33, 14, 15, 22, 16, 23, 17, 24, 25, 26, 27, 20, 30, 21, 31 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 16, bottom 13, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 13, bottom 17, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 10, bottom 14, below 25, 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 }, conformers { { x { { 37758, 10, -4 }, { 3638, 10, -4 }, { 4731, 10, -4 }, { -15536, 10, -4 }, { 28369, 10, -4 }, { -36913, 10, -4 }, { 28506, 10, -4 }, { 48719, 10, -4 }, { 43463, 10, -4 }, { -16106, 10, -4 }, { -36596, 10, -4 }, { -36204, 10, -4 }, { 7459, 10, -4 }, { -5447, 10, -4 }, { 14277, 10, -4 }, { -886, 10, -3 }, { 2259, 10, -3 }, { -8978, 10, -4 }, { -30273, 10, -4 }, { -14871, 10, -4 }, { -29725, 10, -4 }, { 13357, 10, -4 }, { -3637, 10, -4 }, { 20391, 10, -4 }, { -14651, 10, -4 }, { 1662, 10, -3 }, { 30591, 10, -4 }, { 416, 10, -4 }, { -23694, 10, -4 }, { 1797, 10, -4 }, { -9372, 10, -4 }, { -31153, 10, -4 }, { -46331, 10, -4 }, { 31839, 10, -4 }, { 5623, 10, -3 } }, y { { -14347, 10, -4 }, { 9713, 10, -4 }, { 38624, 10, -4 }, { 28996, 10, -4 }, { -245, 10, -3 }, { 10267, 10, -4 }, { -21535, 10, -4 }, { -6389, 10, -4 }, { -23475, 10, -4 }, { 62, 10, -3 }, { -11986, 10, -4 }, { -34781, 10, -4 }, { 27017, 10, -4 }, { 1997, 10, -3 }, { 16781, 10, -4 }, { 12808, 10, -4 }, { 661, 10, -3 }, { -10992, 10, -4 }, { 127, 10, -4 }, { -22734, 10, -4 }, { -22845, 10, -4 }, { 30156, 10, -4 }, { 1291, 10, -3 }, { 21473, 10, -4 }, { 19239, 10, -4 }, { 1096, 10, -4 }, { 11799, 10, -4 }, { 35915, 10, -4 }, { 23864, 10, -4 }, { -10555, 10, -4 }, { -31834, 10, -4 }, { -43376, 10, -4 }, { -35322, 10, -4 }, { -29622, 10, -4 }, { -11377, 10, -4 } }, z { { -428, 10, -4 }, { -11338, 10, -4 }, { -3465, 10, -4 }, { 12039, 10, -4 }, { -6124, 10, -4 }, { -5308, 10, -4 }, { 1072, 10, -3 }, { 8406, 10, -4 }, { -10886, 10, -4 }, { -2739, 10, -4 }, { -85, 10, -3 }, { 3738, 10, -4 }, { 4383, 10, -4 }, { 7996, 10, -4 }, { -4593, 10, -4 }, { -4957, 10, -4 }, { 311, 10, -3 }, { -179, 10, -4 }, { -3078, 10, -4 }, { 2001, 10, -4 }, { 1549, 10, -4 }, { 13033, 10, -4 }, { 1619, 10, -3 }, { -12386, 10, -4 }, { -1169, 10, -3 }, { 10412, 10, -4 }, { 8492, 10, -4 }, { -11738, 10, -4 }, { 1333, 10, -3 }, { 36, 10, -4 }, { 3993, 10, -4 }, { 5629, 10, -4 }, { 353, 10, -3 }, { 15157, 10, -4 }, { 12269, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000017F300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 253121, 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 { 71144, 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 { "1100329 8 18410859824400659681", "12506688 2 18338796822682199872", "12553582 1 18339376200885645318", "13140716 1 18341335582283028457", "13533116 47 17980485886697088787", "138480 1 15095925338238478176", "14081887 123 18267001913582434634", "14790565 3 17834394519126570689", "14863182 85 16964080960731993423", "14866123 147 17981613658586608547", "15352361 1 18410572907431710158", "15403338 16 13924719002422292970", "15422964 175 18341323487602557052", "16752209 62 18119800314124702916", "16945 1 18263920115301708173", "17804303 29 18335703866566848079", "19049666 15 18194678400812747473", "19591789 44 17187295560438390335", "20291156 8 18409167722907423426", "20510252 161 18126559021070384864", "20600515 1 18271817782479918780", "20645477 70 17903344154764882847", "21279426 13 18335973247522652727", "23184049 29 18411136931216126132", "23557571 272 18340761577305820674", "23559900 14 18412818110471053936", "238078 22 18409739434894503870", "314173 41 18408888455549086766", "58807428 26 17622177766922178657", "7364860 26 18051412073845780088", "81228 2 18056776333464447276", "9709674 26 18046061833296610803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37412, 10, -2 }, { 731, 10, -2 }, { 42, 10, -1 }, { 92, 10, -2 }, { 363, 10, -2 }, { 11, 10, -1 }, { 4, 10, -2 }, { -724, 10, -2 }, { 0, 10, 0 }, { -64, 10, -2 }, { 57, 10, -2 }, { 37, 10, -2 }, { 11, 10, -2 }, { 24, 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 { 768939, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2172, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 41, 16, 20, 18, 27, 2, 15, 39, 22, 37, 10, 19, 40, 34, 21, 28, 11, 32, 24, 33, 8, 4, 14, 13, 36, 12, 35, 9, 42, 23, 5, 7, 25, 38, 3, 17, 29, 6, 31, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.51", "10 -0.47", "11 -0.66", "12 -0.85", "13 0.28", "14 0.28", "15 0.28", "16 0.58", "17 0.28", "18 -0.04", "19 0.84", "2 -0.56", "20 -0.14", "21 0.49", "28 0.4", "29 0.4", "3 -0.68", "30 0.15", "31 0.15", "32 0.4", "33 0.4", "34 0.5", "35 0.5", "4 -0.68", "5 -0.55", "6 -0.57", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { "14", "1 11 donor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion", "5 2 13 14 15 16 rings", "6 10 11 18 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }