PC-Compounds ::= { { id { id cid 53257379 }, 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 }, element { cl, cl, cl, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 15, 17, 20, 8, 13, 21, 22, 23, 9, 10, 11, 12, 14, 15, 16, 24, 25, 26, 13, 21, 19, 27, 28, 29, 17, 18, 30, 20, 20, 31, 22, 23 }, order { single, single, single, single, single, triple, triple, triple, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 11, parity any, 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 }, conformers { { x { { 2875, 10, -4 }, { 31691, 10, -4 }, { 57139, 10, -4 }, { -5989, 10, -4 }, { -33783, 10, -4 }, { -25287, 10, -4 }, { -47393, 10, -4 }, { 2297, 10, -4 }, { -5018, 10, -4 }, { 15676, 10, -4 }, { 3588, 10, -4 }, { -16305, 10, -4 }, { -17177, 10, -4 }, { 249, 10, -4 }, { 17119, 10, -4 }, { 26929, 10, -4 }, { 29814, 10, -4 }, { 39625, 10, -4 }, { -26953, 10, -4 }, { 41067, 10, -4 }, { -25905, 10, -4 }, { -26036, 10, -4 }, { -38224, 10, -4 }, { -6431, 10, -4 }, { 9056, 10, -4 }, { 7826, 10, -4 }, { 124, 10, -3 }, { -6319, 10, -4 }, { 10073, 10, -4 }, { 26804, 10, -4 }, { 48295, 10, -4 } }, y { { 623, 10, -3 }, { 14087, 10, -4 }, { 7539, 10, -4 }, { 4925, 10, -4 }, { -22223, 10, -4 }, { 342, 10, -2 }, { 4923, 10, -4 }, { -7133, 10, -4 }, { -16948, 10, -4 }, { -3257, 10, -4 }, { -11843, 10, -4 }, { -11272, 10, -4 }, { 2013, 10, -4 }, { -30625, 10, -4 }, { 2942, 10, -4 }, { -6023, 10, -4 }, { 6373, 10, -4 }, { -2594, 10, -4 }, { 10961, 10, -4 }, { 3604, 10, -4 }, { -17287, 10, -4 }, { 23775, 10, -4 }, { 7631, 10, -4 }, { -13689, 10, -4 }, { -21271, 10, -4 }, { -4146, 10, -4 }, { -36307, 10, -4 }, { -36322, 10, -4 }, { -30083, 10, -4 }, { -10895, 10, -4 }, { -4847, 10, -4 } }, z { { 15203, 10, -4 }, { 2595, 10, -3 }, { 7798, 10, -4 }, { -11934, 10, -4 }, { 16597, 10, -4 }, { -13641, 10, -4 }, { 12277, 10, -4 }, { -12025, 10, -4 }, { -3131, 10, -4 }, { -6587, 10, -4 }, { -26491, 10, -4 }, { 1199, 10, -4 }, { -4165, 10, -4 }, { -37, 10, -3 }, { 5824, 10, -4 }, { -14352, 10, -4 }, { 10474, 10, -4 }, { -9702, 10, -4 }, { -2392, 10, -4 }, { 2711, 10, -4 }, { 9658, 10, -4 }, { -8597, 10, -4 }, { 5696, 10, -4 }, { -30615, 10, -4 }, { -27628, 10, -4 }, { -33067, 10, -4 }, { -9667, 10, -4 }, { 6273, 10, -4 }, { 4421, 10, -4 }, { -24021, 10, -4 }, { -15867, 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 "032CA4A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 726046, 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 { 30449, 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 { "10165383 225 18342469118240978432", "10863032 1 18261957336632445818", "11725454 13 18200580402609242421", "12236239 1 16732707168223235151", "12403259 415 18268717116681648524", "12553582 1 14634863167783077610", "12596599 1 16587738742102995282", "12596602 18 16950289528565656072", "12633257 1 18334581256484011817", "12788726 201 17532391926465116187", "12892183 10 17749105539508574224", "12969540 114 17346874538246544292", "13140716 1 18116730680130057097", "13464514 151 17841719503965412557", "13583140 156 18341599439441197074", "13965767 371 16592529108096541197", "14178342 30 17967819322895791606", "15295992 7 18131631183920075714", "15375462 189 16226046725486674108", "16945 1 18186522094487158511", "17349148 13 17967530207821095295", "18186145 218 17846210025665254180", "18219364 16 17703792547850967442", "20600515 1 18193015900650587151", "20645477 56 18271804657465569728", "21033648 29 18271512131433057480", "23419403 2 17771937976306457894", "23493267 7 18335697187755708648", "23526113 38 17986965058819711126", "23559900 14 18264790778097400694", "238 59 17416379005691400292", "25 1 17703788085495991412", "350125 39 16915089870825108086", "474 4 16630813209379247562", "5265222 85 18336558218037287654", "77492 1 16805332114413807222", "81228 2 17981593077045537687", "84936 182 17763738793728780797" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45813, 10, -2 }, { 835, 10, -2 }, { 257, 10, -2 }, { 202, 10, -2 }, { 497, 10, -2 }, { 5, 10, -2 }, { 9, 10, -2 }, { -388, 10, -2 }, { -262, 10, -2 }, { -174, 10, -2 }, { 28, 10, -2 }, { -31, 10, -2 }, { -21, 10, -2 }, { 26, 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 { 973704, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2575, 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, 5, 4, 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 { "24", "1 -0.18", "10 -0.14", "12 0.06", "13 0.08", "14 0.14", "15 0.18", "16 -0.15", "17 0.18", "18 -0.15", "19 0.13", "2 -0.18", "20 0.18", "21 0.49", "22 0.49", "23 0.49", "3 -0.18", "30 0.15", "31 0.15", "4 -0.36", "5 -0.56", "6 -0.56", "7 -0.56", "8 0.56", "9 -0.28" } }, { 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 { 14, 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 { "6", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 4 8 9 12 13 rings", "6 10 15 16 17 18 20 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }