PC-Compounds ::= { { id { id cid 12460 }, 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 { o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 4, 6, 3, 5, 9, 4, 7, 15, 8, 16, 6, 17, 18, 19, 20, 21, 22, 23, 10, 11, 24, 25, 26, 12, 27, 13, 28, 14, 29, 14, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 7, below 15, parity any, type tetrahedral }, tetrahedral { center 4, above 1, top 3, bottom 8, below 16, 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 { { 709, 10, -3 }, { 27112, 10, -4 }, { 12918, 10, -4 }, { 3666, 10, -4 }, { 29912, 10, -4 }, { 20598, 10, -4 }, { 9504, 10, -4 }, { -1104, 10, -3 }, { 36547, 10, -4 }, { -20704, 10, -4 }, { -14873, 10, -4 }, { -34237, 10, -4 }, { -28406, 10, -4 }, { -38087, 10, -4 }, { 11709, 10, -4 }, { 4943, 10, -4 }, { 40253, 10, -4 }, { 28625, 10, -4 }, { 22526, 10, -4 }, { 22013, 10, -4 }, { 14925, 10, -4 }, { -1105, 10, -4 }, { 12069, 10, -4 }, { 34893, 10, -4 }, { 46871, 10, -4 }, { 35948, 10, -4 }, { -17828, 10, -4 }, { -7785, 10, -4 }, { -41776, 10, -4 }, { -31416, 10, -4 }, { -48624, 10, -4 } }, y { { 15936, 10, -4 }, { -3545, 10, -4 }, { -7623, 10, -4 }, { 4373, 10, -4 }, { 8586, 10, -4 }, { 19826, 10, -4 }, { -19739, 10, -4 }, { 1768, 10, -4 }, { -14069, 10, -4 }, { 8033, 10, -4 }, { -6886, 10, -4 }, { 5639, 10, -4 }, { -9281, 10, -4 }, { -3018, 10, -4 }, { -10391, 10, -4 }, { 6824, 10, -4 }, { 11849, 10, -4 }, { 6554, 10, -4 }, { 28743, 10, -4 }, { 22593, 10, -4 }, { -28691, 10, -4 }, { -22359, 10, -4 }, { -17798, 10, -4 }, { -1754, 10, -3 }, { -10457, 10, -4 }, { -22647, 10, -4 }, { 14813, 10, -4 }, { -11791, 10, -4 }, { 10521, 10, -4 }, { -15972, 10, -4 }, { -4869, 10, -4 } }, z { { 3547, 10, -4 }, { -2278, 10, -4 }, { -623, 10, -4 }, { -422, 10, -3 }, { 557, 10, -3 }, { 1348, 10, -4 }, { -946, 10, -3 }, { -163, 10, -3 }, { 1591, 10, -4 }, { -9483, 10, -4 }, { 8603, 10, -4 }, { -7096, 10, -4 }, { 1099, 10, -3 }, { 314, 10, -3 }, { 9912, 10, -4 }, { -14866, 10, -4 }, { 3955, 10, -4 }, { 16283, 10, -4 }, { 7399, 10, -4 }, { -917, 10, -3 }, { -6253, 10, -4 }, { -9124, 10, -4 }, { -19938, 10, -4 }, { 11852, 10, -4 }, { 841, 10, -4 }, { -5173, 10, -4 }, { -17472, 10, -4 }, { 15167, 10, -4 }, { -13201, 10, -4 }, { 19, 10, -1 }, { 5009, 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 "000030AC00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 354943, 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 { 20297, 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 { "10219947 1 18273213088652543510", "10465860 250 18187918422862558546", "10608611 8 18334008410920672013", "10980938 120 18342738563346504872", "11471102 20 18413103957138578173", "11471102 22 18411421734555159920", "11578080 2 14058381614399418870", "12032990 46 18339083687996146654", "124424 183 18187358792496941594", "12500047 106 17531519893680254103", "12932764 1 18339085989766087151", "13296908 3 18261111880646087491", "13581323 91 16660362584618249123", "14251717 144 18272646852986006343", "15219456 202 18334574667887822993", "15279308 132 17894351064145153339", "15309172 13 18272653497142008086", "15653759 3 17967533480047630105", "15775835 57 17987517172496635532", "16945 1 18272938201971048686", "18175812 5 18261110789787743479", "18186145 218 17917435366631154692", "19049666 15 18189612735720743237", "200 152 18060128848018549255", "20201158 50 18337110077271774695", "20279233 1 18260545645248361089", "204376 136 18056754554107250128", "20645464 45 18187081767633649433", "20645477 70 18341606001676523655", "20715346 28 18260827145847325293", "20871998 22 17985836934552293390", "21061003 4 18342183219463614722", "21501502 16 18267583696508505999", "21639500 275 18130215072973101049", "21730867 7 18410577322451894408", "23402539 116 18041266704484845687", "23559900 14 17895471432672162474", "2748010 2 18409443713189739828", "3248919 1 16845579733364200743", "474 4 16700029777335857296", "57812782 119 18260261966916510793", "69090 78 18337103558012657223", "7364860 26 17751373995042390629", "77492 1 16917349251097659069", "81228 2 17836374743973555712", "8809292 202 18186805755370185683" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27726, 10, -2 }, { 633, 10, -2 }, { 176, 10, -2 }, { 98, 10, -2 }, { 112, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { -63, 10, -2 }, { -62, 10, -2 }, { -133, 10, -2 }, { 9, 10, -2 }, { 44, 10, -2 }, { -15, 10, -2 }, { 81, 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 { 573985, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1583, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 4, 3, 1, 9, 11, 6, 12, 13, 7, 5, 10, 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 { "18", "1 -0.56", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "2 -0.81", "27 0.15", "28 0.15", "29 0.15", "3 0.27", "30 0.15", "31 0.15", "4 0.42", "5 0.27", "6 0.28", "8 -0.14", "9 0.27" } }, { 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 { 22, 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 { "4", "1 1 acceptor", "1 2 cation", "6 1 2 3 4 5 6 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }