PC-Compounds ::= { { id { id cid 3380 }, 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 { f, o, o, 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, h, h, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 19, 14, 7, 7, 9, 14, 18, 10, 12, 16, 9, 10, 11, 13, 15, 16, 24, 14, 25, 26, 17, 27, 19, 20, 17, 28, 29, 30, 31, 21, 22, 32, 23, 33, 23, 34, 35 }, order { single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single } }, 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 { { -34041, 10, -4 }, { -1834, 10, -4 }, { 38952, 10, -4 }, { 1881, 10, -3 }, { 11429, 10, -4 }, { -13218, 10, -4 }, { 27128, 10, -4 }, { 5762, 10, -4 }, { 14919, 10, -4 }, { -8742, 10, -4 }, { 9939, 10, -4 }, { -3537, 10, -4 }, { 28021, 10, -4 }, { 1897, 10, -4 }, { -18848, 10, -4 }, { 23036, 10, -4 }, { 32039, 10, -4 }, { 18726, 10, -4 }, { -31122, 10, -4 }, { -15857, 10, -4 }, { -40548, 10, -4 }, { -25283, 10, -4 }, { -37628, 10, -4 }, { 2802, 10, -4 }, { 4414, 10, -4 }, { -8642, 10, -4 }, { 35554, 10, -4 }, { 42339, 10, -4 }, { 20114, 10, -4 }, { 28383, 10, -4 }, { 13231, 10, -4 }, { -6499, 10, -4 }, { -5016, 10, -3 }, { -23044, 10, -4 }, { -44975, 10, -4 } }, y { { 1925, 10, -4 }, { 44194, 10, -4 }, { -31393, 10, -4 }, { -36096, 10, -4 }, { 25665, 10, -4 }, { 16064, 10, -4 }, { -28034, 10, -4 }, { 2391, 10, -4 }, { 11924, 10, -4 }, { 5404, 10, -4 }, { -1076, 10, -3 }, { 25733, 10, -4 }, { 7543, 10, -4 }, { 32717, 10, -4 }, { -4294, 10, -4 }, { -14707, 10, -4 }, { -5592, 10, -4 }, { 32904, 10, -4 }, { -5511, 10, -4 }, { -12017, 10, -4 }, { -14587, 10, -4 }, { -21094, 10, -4 }, { -22379, 10, -4 }, { -17824, 10, -4 }, { 21423, 10, -4 }, { 33131, 10, -4 }, { 14355, 10, -4 }, { -8274, 10, -4 }, { 26534, 10, -4 }, { 36143, 10, -4 }, { 41824, 10, -4 }, { -11039, 10, -4 }, { -15583, 10, -4 }, { -27104, 10, -4 }, { -29433, 10, -4 } }, z { { 15825, 10, -4 }, { -534, 10, -4 }, { 2259, 10, -4 }, { 9611, 10, -4 }, { -541, 10, -3 }, { 9511, 10, -4 }, { 4782, 10, -4 }, { 1902, 10, -4 }, { -302, 10, -3 }, { 3785, 10, -4 }, { 4644, 10, -4 }, { 14241, 10, -4 }, { -5795, 10, -4 }, { 2031, 10, -4 }, { -1344, 10, -4 }, { 2098, 10, -4 }, { -3238, 10, -4 }, { -15819, 10, -4 }, { 5056, 10, -4 }, { -12504, 10, -4 }, { 224, 10, -4 }, { -17335, 10, -4 }, { -10972, 10, -4 }, { 8838, 10, -4 }, { 20423, 10, -4 }, { 20506, 10, -4 }, { -9676, 10, -4 }, { -5453, 10, -4 }, { -24612, 10, -4 }, { -11817, 10, -4 }, { -18971, 10, -4 }, { -17925, 10, -4 }, { 5177, 10, -4 }, { -261, 10, -2 }, { -14745, 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 "00000D3400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 946262, 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 { 40691, 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 17977662340709599208", "11578080 2 18058425682495036657", "12553582 1 18411419492456169842", "12730499 353 17758397761873888867", "13004483 165 18193826055482731107", "13009979 54 17988935469714462643", "13140716 1 18269274560534157267", "13533116 47 18195241346941408199", "13583140 156 18262253217641487843", "13681431 1 18261657255704103360", "13911987 19 17970648483063770796", "13965767 371 17771654285311141537", "14787075 74 17914893382106402056", "15375462 189 18342463689766462691", "16728300 4 15442141840004059458", "16945 1 18261673795491258916", "19591789 44 17400651917853674578", "20291156 8 18413106134755874286", "21452121 199 18336808849803695754", "21634736 98 17912367820486016807", "22112679 90 17916599742231450129", "2255824 54 18122902298361453453", "23419403 2 17034375797075738208", "23598291 2 18128553715446275885", "23728640 28 17546434583911190914", "238 59 17905042908560963187", "257057 1 18340197505885614048", "2748010 2 16249435167418415921", "34934 24 18412546491969163737", "352729 6 17475522672520893952", "474 4 17834670878870695045", "6442390 28 17183348855140602891", "6992083 37 18125169229350184417", "7097593 13 18341897415603332111", "81228 2 17903332837246164856", "90316 7 18271244898525195403", "9981440 41 15542615882586915744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4335, 10, -1 }, { 606, 10, -2 }, { 479, 10, -2 }, { 129, 10, -2 }, { 621, 10, -2 }, { 92, 10, -2 }, { -2, 10, -1 }, { 209, 10, -2 }, { -162, 10, -2 }, { -543, 10, -2 }, { 95, 10, -2 }, { 5, 10, -1 }, { -29, 10, -2 }, { -174, 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 { 955787, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2329, 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 { 2, 1, 7, 8, 4, 3, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "10 0.28", "11 -0.15", "12 0.31", "13 -0.15", "14 0.57", "15 0.09", "16 0.13", "17 -0.15", "18 0.3", "19 0.19", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.15", "27 0.15", "28 0.15", "3 -0.52", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.52", "5 -0.48", "6 -0.7", "7 0.91", "8 0.09", "9 0.12" } }, { 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 { 24, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 6 acceptor", "6 15 19 20 21 22 23 rings", "6 8 9 11 13 16 17 rings", "7 5 6 8 9 10 12 14 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }