PC-Compounds ::= { { id { id cid 57959718 }, 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 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16 }, aid2 { 12, 13, 10, 24, 11, 25, 14, 26, 15, 7, 13, 15, 16, 15, 17, 17, 28, 29, 11, 12, 18, 13, 19, 14, 20, 21, 22, 23, 17, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 12, bottom 11, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 14, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 11, below 21, 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 }, conformers { { x { { 14451, 10, -4 }, { 13885, 10, -4 }, { 19444, 10, -4 }, { 34327, 10, -4 }, { -18993, 10, -4 }, { -7259, 10, -4 }, { -7207, 10, -4 }, { -3123, 10, -3 }, { -42864, 10, -4 }, { 21136, 10, -4 }, { 11771, 10, -4 }, { 25745, 10, -4 }, { 5557, 10, -4 }, { 30499, 10, -4 }, { -19229, 10, -4 }, { -18559, 10, -4 }, { -31472, 10, -4 }, { 2961, 10, -3 }, { 4367, 10, -4 }, { 3355, 10, -3 }, { 4587, 10, -4 }, { 22493, 10, -4 }, { 39078, 10, -4 }, { 10677, 10, -4 }, { 13265, 10, -4 }, { 37357, 10, -4 }, { -19196, 10, -4 }, { -42607, 10, -4 }, { -52013, 10, -4 } }, y { { -1001, 10, -4 }, { -5595, 10, -4 }, { 26524, 10, -4 }, { -20434, 10, -4 }, { 21976, 10, -4 }, { 315, 10, -3 }, { -9823, 10, -4 }, { 4004, 10, -4 }, { -15342, 10, -4 }, { 4021, 10, -4 }, { 15001, 10, -4 }, { -1918, 10, -4 }, { 9185, 10, -4 }, { -1632, 10, -3 }, { 10266, 10, -4 }, { -15418, 10, -4 }, { -8278, 10, -4 }, { 7546, 10, -4 }, { 17889, 10, -4 }, { 437, 10, -3 }, { 16747, 10, -4 }, { -23029, 10, -4 }, { -17344, 10, -4 }, { -1161, 10, -4 }, { 33268, 10, -4 }, { -29649, 10, -4 }, { -25854, 10, -4 }, { -24979, 10, -4 }, { -11091, 10, -4 } }, z { { -10432, 10, -4 }, { 19241, 10, -4 }, { 3721, 10, -4 }, { -14001, 10, -4 }, { -8877, 10, -4 }, { -312, 10, -3 }, { 1144, 10, -4 }, { -2512, 10, -4 }, { 4285, 10, -4 }, { 11681, 10, -4 }, { 7084, 10, -4 }, { -1576, 10, -4 }, { -5575, 10, -4 }, { -976, 10, -4 }, { -502, 10, -3 }, { 34, 10, -2 }, { 1533, 10, -4 }, { 17642, 10, -4 }, { 14616, 10, -4 }, { -6048, 10, -4 }, { -13442, 10, -4 }, { 2295, 10, -4 }, { 5738, 10, -4 }, { 27278, 10, -4 }, { 417, 10, -4 }, { -1332, 10, -3 }, { 6854, 10, -4 }, { 7445, 10, -4 }, { 3232, 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 "0374652600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 457082, 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 { 66034, 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 { "12382932 28 17900253414546129129", "12524768 44 18192987334464301389", "12932764 1 17274817004000509205", "13134695 92 17131258074424672160", "14252887 29 18191313886567894259", "14648413 74 18412538834200944736", "15219456 202 18342733044071014352", "16752209 62 17968366871692276703", "16945 1 18189601779190670801", "17804303 29 18409172073709132015", "17990270 104 18412537734667899600", "19049666 15 18270109102744664336", "20645477 70 18338506560503439511", "20715346 28 18271791411396116640", "20871999 31 18263092028410930454", "21524375 3 17687172510828365352", "22802520 49 18409732871825720761", "232386 152 17896297169893505058", "23526113 38 18056184783529121222", "23559900 14 18410007732484464428", "2748010 2 18262223504424776613", "31174 14 18200592621991782625", "3286 77 17346595296642349267", "6049 1 18411415103088991349", "7364860 26 18340770467613628028", "74978 22 18335693897737062549", "8030462 33 17168140131052683617", "81228 2 18113615712128127533" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30058, 10, -2 }, { 589, 10, -2 }, { 224, 10, -2 }, { 114, 10, -2 }, { 305, 10, -2 }, { 58, 10, -2 }, { -21, 10, -2 }, { -302, 10, -2 }, { 26, 10, -2 }, { -6, 10, -1 }, { 24, 10, -2 }, { -75, 10, -2 }, { -13, 10, -2 }, { 122, 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 { 633067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1677, 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, 24, 6, 21, 17, 12, 15, 2, 20, 19, 22, 10, 3, 11, 16, 23, 4, 14, 18, 8, 13, 5, 7, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.84", "16 0.39", "17 0.5", "2 -0.68", "24 0.4", "25 0.4", "26 0.4", "27 0.06", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.3", "7 -0.51", "8 -0.66", "9 -0.85" } }, { 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 { 3, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 6 7 8 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }