PC-Compound ::= { id { id cid 4097441 }, 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, 36 }, element { cl, cl, cl, cl, o, o, n, n, 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, h }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 14, 14, 14, 19, 12, 13, 15, 9, 10, 11, 22, 9, 15, 32, 14, 23, 12, 24, 25, 13, 26, 27, 28, 29, 30, 31, 16, 17, 18, 19, 33, 20, 34, 21, 21, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 8, bottom 14, below 23, 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, 32, 33, 34, 35, 36 }, conformers { { x { { -34403, 10, -4 }, { -13466, 10, -4 }, { -702, 10, -3 }, { 44631, 10, -4 }, { -41407, 10, -4 }, { 7729, 10, -4 }, { -22466, 10, -4 }, { -48, 10, -4 }, { -13988, 10, -4 }, { -37259, 10, -4 }, { -18379, 10, -4 }, { -44801, 10, -4 }, { -28041, 10, -4 }, { -17174, 10, -4 }, { 9671, 10, -4 }, { 23404, 10, -4 }, { 26971, 10, -4 }, { 32172, 10, -4 }, { 39874, 10, -4 }, { 45074, 10, -4 }, { 48926, 10, -4 }, { -20651, 10, -4 }, { -16313, 10, -4 }, { -40747, 10, -4 }, { -39048, 10, -4 }, { -8119, 10, -4 }, { -1899, 10, -3 }, { -55595, 10, -4 }, { -42833, 10, -4 }, { -2504, 10, -3 }, { -28088, 10, -4 }, { 2308, 10, -4 }, { 20279, 10, -4 }, { 29309, 10, -4 }, { 52119, 10, -4 }, { 59012, 10, -4 } }, y { { -24164, 10, -4 }, { -23502, 10, -4 }, { -31176, 10, -4 }, { 729, 10, -4 }, { 25436, 10, -4 }, { -6206, 10, -4 }, { 3789, 10, -4 }, { -2051, 10, -4 }, { -5525, 10, -4 }, { 155, 10, -3 }, { 18328, 10, -4 }, { 13926, 10, -4 }, { 25362, 10, -4 }, { -20172, 10, -4 }, { -2705, 10, -4 }, { 991, 10, -4 }, { -725, 10, -4 }, { 6022, 10, -4 }, { 2744, 10, -4 }, { 9495, 10, -4 }, { 7856, 10, -4 }, { 136, 10, -3 }, { -3461, 10, -4 }, { -5961, 10, -4 }, { -28, 10, -4 }, { 1936, 10, -3 }, { 22572, 10, -4 }, { 12384, 10, -4 }, { 16211, 10, -4 }, { 35803, 10, -4 }, { 20723, 10, -4 }, { 1022, 10, -4 }, { -5051, 10, -4 }, { 7405, 10, -4 }, { 13486, 10, -4 }, { 10608, 10, -4 } }, z { { -2354, 10, -4 }, { 17915, 10, -4 }, { -9296, 10, -4 }, { 27576, 10, -4 }, { -346, 10, -4 }, { -21942, 10, -4 }, { 5357, 10, -4 }, { -479, 10, -4 }, { -2846, 10, -4 }, { 293, 10, -3 }, { 3944, 10, -4 }, { 7422, 10, -4 }, { -5413, 10, -4 }, { 659, 10, -4 }, { -10333, 10, -4 }, { -6062, 10, -4 }, { 7156, 10, -4 }, { -15456, 10, -4 }, { 1116, 10, -3 }, { -1145, 10, -3 }, { 1858, 10, -4 }, { 15192, 10, -4 }, { -13378, 10, -4 }, { 10015, 10, -4 }, { -7748, 10, -4 }, { 382, 10, -4 }, { 14031, 10, -4 }, { 6425, 10, -4 }, { 17966, 10, -4 }, { -6757, 10, -4 }, { -15344, 10, -4 }, { 8895, 10, -4 }, { 14529, 10, -4 }, { -25839, 10, -4 }, { -18688, 10, -4 }, { 4835, 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 "003E85A100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 758939, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35554, 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 { "10319926 262 18200863050982683850", "10764073 3 15072817125674704381", "11552529 35 17024325225604986818", "11595378 159 18186801404441694689", "11725454 13 17631716206375744422", "12107183 9 17972308517745651208", "12236239 1 17821446889008363467", "12403259 415 17418097658730072856", "12500047 106 18343867727555307630", "12596602 18 17385732425432771393", "12633257 1 18335416872351888232", "12788726 201 18043542822008365099", "12892183 10 16515979089688044461", "13583140 156 17774711048433694426", "14178342 30 18337944688539576738", "14252887 29 14634871946744086500", "14289901 80 18269557311796889902", "14739800 52 18192705877269684856", "15842332 3 17822291348825826086", "16752209 62 18339643450778067542", "173720 79 18187358814488515363", "18219364 16 16917068910182244778", "18915476 22 16844747342943268151", "19078846 21 18261670458961403700", "19862831 5 13758070770902027604", "20554085 129 18198324196760900961", "20645477 56 18271816730127969885", "20645477 70 16415212139500711388", "21033648 29 17560795563601817408", "21065201 7 18342746242896028718", "212916 134 18341604893601100976", "21304303 282 18124843869067940095", "21524375 3 18336268921080559515", "23402539 116 18200027486274963719", "23419403 2 14402333058457254775", "23557571 272 18130798896382834119", "23559900 14 18201449030228817486", "23598288 3 17972337353782075431", "23598291 2 17894349999357182502", "341906 21 18413386549181436152", "469060 322 18193581028347814987", "495365 180 17703226209548476334", "5352402 22 14562816534227681248", "573450 72 18261385672179532826", "7097593 13 17894906309354227400", "7615 1 17822850995791076396", "7808743 9 18340209699815050460", "84936 182 17697885769591943153", "9862522 239 17896590705238817541", "9981440 41 18411141312083353011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41795, 10, -2 }, { 987, 10, -2 }, { 287, 10, -2 }, { 181, 10, -2 }, { 617, 10, -2 }, { 77, 10, -2 }, { -6, 10, -1 }, { -46, 10, -1 }, { -266, 10, -2 }, { -48, 10, -1 }, { 17, 10, -2 }, { 239, 10, -2 }, { 45, 10, -2 }, { -54, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 829927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2477, 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 { 2, 9, 18, 14, 5, 11, 15, 7, 3, 6, 17, 13, 12, 10, 16, 8, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "27", "1 -0.29", "10 0.5", "11 0.5", "12 0.28", "13 0.28", "14 0.87", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.29", "20 -0.15", "21 -0.15", "22 0.45", "3 -0.29", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.18", "5 -0.56", "6 -0.57", "7 -0.96", "8 -0.73", "9 0.8" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "6 16 17 18 19 20 21 rings", "6 5 7 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 2 } }