PC-Compounds ::= { { id { id cid 6838705 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, n, n, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 30, 30, 30 }, aid2 { 25, 30, 29, 4, 9, 12, 10, 31, 9, 16, 16, 47, 48, 28, 9, 10, 11, 15, 13, 14, 17, 18, 16, 28, 22, 23, 32, 33, 34, 19, 35, 21, 36, 20, 24, 21, 26, 37, 25, 38, 27, 39, 40, 41, 42, 29, 43, 44, 45, 29, 46, 49, 50, 51 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, triple, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 8, lbottom 13, right 14, rtop 22, rbottom 23, parity any, type planar } }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 6178, 10, -3 }, { 61443, 10, -4 }, { -22222, 10, -4 }, { -1684, 10, -3 }, { -11193, 10, -4 }, { 23, 10, -4 }, { 34736, 10, -4 }, { 1457, 10, -4 }, { -11319, 10, -4 }, { -3037, 10, -4 }, { 13917, 10, -4 }, { -36072, 10, -4 }, { 12957, 10, -4 }, { 25747, 10, -4 }, { 4507, 10, -4 }, { 799, 10, -4 }, { -45562, 10, -4 }, { -40696, 10, -4 }, { -59189, 10, -4 }, { -6357, 10, -3 }, { -54323, 10, -4 }, { 38139, 10, -4 }, { 26222, 10, -4 }, { -68908, 10, -4 }, { 5002, 10, -3 }, { -78109, 10, -4 }, { 37903, 10, -4 }, { 24991, 10, -4 }, { 50712, 10, -4 }, { 65687, 10, -4 }, { -22007, 10, -4 }, { 7207, 10, -4 }, { 11628, 10, -4 }, { -2828, 10, -4 }, { -42389, 10, -4 }, { -34057, 10, -4 }, { -57573, 10, -4 }, { 39246, 10, -4 }, { 20042, 10, -4 }, { -63871, 10, -4 }, { -74599, 10, -4 }, { -75817, 10, -4 }, { -82333, 10, -4 }, { -79841, 10, -4 }, { -83578, 10, -4 }, { 3834, 10, -3 }, { -9135, 10, -4 }, { 8312, 10, -4 }, { 58504, 10, -4 }, { 75325, 10, -4 }, { 66979, 10, -4 } }, y { { -4939, 10, -4 }, { 2304, 10, -3 }, { 5104, 10, -4 }, { 17533, 10, -4 }, { -16615, 10, -4 }, { -375, 10, -2 }, { -31444, 10, -4 }, { 4471, 10, -4 }, { -3652, 10, -4 }, { 17177, 10, -4 }, { -2727, 10, -4 }, { 2316, 10, -4 }, { -17462, 10, -4 }, { 3651, 10, -4 }, { 29872, 10, -4 }, { -23694, 10, -4 }, { 1271, 10, -3 }, { -10924, 10, -4 }, { 9962, 10, -4 }, { -323, 10, -3 }, { -13671, 10, -4 }, { -3946, 10, -4 }, { 1818, 10, -3 }, { 21302, 10, -4 }, { 222, 10, -3 }, { -6419, 10, -4 }, { 24684, 10, -4 }, { -25186, 10, -4 }, { 17137, 10, -4 }, { -7949, 10, -4 }, { 25768, 10, -4 }, { 35098, 10, -4 }, { 3001, 10, -3 }, { 37042, 10, -4 }, { 23067, 10, -4 }, { -1947, 10, -3 }, { -24002, 10, -4 }, { -12849, 10, -4 }, { 22339, 10, -4 }, { 30983, 10, -4 }, { 21569, 10, -4 }, { 20394, 10, -4 }, { -1771, 10, -4 }, { -17206, 10, -4 }, { -2948, 10, -4 }, { 35113, 10, -4 }, { -41794, 10, -4 }, { -43272, 10, -4 }, { -14609, 10, -4 }, { -13117, 10, -4 }, { 1149, 10, -4 } }, z { { -809, 10, -4 }, { -1197, 10, -4 }, { 978, 10, -4 }, { 1621, 10, -4 }, { 846, 10, -4 }, { 1695, 10, -4 }, { 3657, 10, -4 }, { 1845, 10, -4 }, { 1155, 10, -4 }, { 2431, 10, -4 }, { 1854, 10, -4 }, { -169, 10, -4 }, { 2115, 10, -4 }, { 11, 10, -2 }, { 4256, 10, -4 }, { 1544, 10, -4 }, { -145, 10, -4 }, { -1367, 10, -4 }, { -128, 10, -3 }, { -246, 10, -3 }, { -2503, 10, -4 }, { 508, 10, -4 }, { 87, 10, -3 }, { -1197, 10, -4 }, { -25, 10, -3 }, { -3688, 10, -4 }, { 117, 10, -4 }, { 2966, 10, -4 }, { -499, 10, -4 }, { -13994, 10, -4 }, { 4395, 10, -4 }, { -4982, 10, -4 }, { 12544, 10, -4 }, { 8363, 10, -4 }, { 74, 10, -3 }, { -1499, 10, -4 }, { -3421, 10, -4 }, { -5388, 10, -4 }, { -6984, 10, -4 }, { -214, 10, -4 }, { -10546, 10, -4 }, { 7247, 10, -4 }, { -12655, 10, -4 }, { -4522, 10, -4 }, { 5138, 10, -4 }, { -2871, 10, -4 }, { 1277, 10, -4 }, { 2192, 10, -4 }, { -1889, 10, -3 }, { -13626, 10, -4 }, { -19959, 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 "006859B100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2175219, 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 { 55928, 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 { "10050765 1 18121779435091882737", "10411042 1 17905324031941998338", "10595046 47 18412542107419412633", "10693767 8 18130788911043541654", "10835480 77 18334569102422844365", "10906281 52 18260844699610948233", "1100329 8 18267865158436602584", "11135609 187 18411136978134362184", "11135926 11 18410284779856438111", "11578080 2 13408230459479694548", "11719270 70 18411411808743573946", "12107183 9 17765156069055193017", "12236239 1 17989208148719190737", "12788726 201 17489308521794177825", "12838862 33 18338780317497999416", "13402501 40 18409166636175066081", "1361 2 18408040727794327152", "14394314 77 18341056225264239529", "14790565 3 18337955704877463893", "15064981 113 16915365604248910669", "15183329 4 18409444774553128977", "15196674 1 18411136969549221289", "15927050 60 17766836504605271820", "16993438 75 18043255845664313163", "18681886 176 18340762723687289001", "19611394 137 17896895438033064123", "20028762 73 18273215275160526430", "20554085 129 18059561547521896064", "21267235 1 18341337737997960173", "21279426 13 18412266150916449852", "21344244 181 17775016678095800406", "21521721 280 18341618165192821569", "23559900 14 18340482382439863937", "23569917 315 18341901787532653134", "23576562 1 17970645188575883196", "24771293 8 17985246703014659072", "255183 451 17984144756346278054", "3004659 81 18334857221233874704", "3178227 256 18337401547148833345", "335352 9 18410295813970104950", "350125 39 18409165476686766524", "4073 2 18114466751255024899", "4093350 32 17346881144037945316", "484989 97 18338244880693424930", "504579 68 18201706367906004349", "5104073 3 18334017151816955819", "5486654 2 18411703226675037212", "59755656 215 18409170987219725134", "6138700 20 18411703166677071566" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58074, 10, -2 }, { 1766, 10, -2 }, { 336, 10, -2 }, { 7, 10, -1 }, { 15, 10, 0 }, { 106, 10, -2 }, { -1, 10, -1 }, { -364, 10, -2 }, { -387, 10, -2 }, { -223, 10, -2 }, { 39, 10, -2 }, { -39, 10, -2 }, { 6, 10, -2 }, { -5, 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 { 1288314, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3095, 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, 4, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "10 -0.04", "12 0.1", "13 0.06", "15 0.14", "16 0.27", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 0.09", "26 0.14", "27 -0.14", "28 0.49", "29 0.54", "3 -0.15", "30 0.28", "31 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.5", "46 0.15", "47 0.4", "48 0.4", "5 -0.62", "6 -0.9", "7 -0.56", "8 0.01", "9 0.49" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "3 3 5 9 cation", "5 3 4 8 9 10 rings", "6 12 17 18 19 20 21 rings", "6 14 22 23 25 27 29 rings", "6 5 8 9 11 13 16 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 7 } } }