PC-Compounds ::= { { id { id cid 5356121 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 6, 19, 9, 21, 7, 28, 11, 6, 7, 11, 8, 10, 9, 22, 10, 23, 12, 14, 24, 14, 15, 16, 25, 17, 26, 18, 27, 20, 29, 20, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 11, lbottom 24, right 14, rtop 25, rbottom 13, parity opposite, 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 }, conformers { { x { { 16151, 10, -4 }, { 51247, 10, -4 }, { 12968, 10, -4 }, { 565, 10, -4 }, { 14455, 10, -4 }, { 21259, 10, -4 }, { 19658, 10, -4 }, { 33695, 10, -4 }, { 39112, 10, -4 }, { 32093, 10, -4 }, { 1235, 10, -4 }, { -10839, 10, -4 }, { -35656, 10, -4 }, { -23181, 10, -4 }, { -35638, 10, -4 }, { -47638, 10, -4 }, { -476, 10, -2 }, { -596, 10, -2 }, { 19414, 10, -4 }, { -59581, 10, -4 }, { 57879, 10, -4 }, { 38666, 10, -4 }, { 36322, 10, -4 }, { -9112, 10, -4 }, { -24224, 10, -4 }, { -2659, 10, -3 }, { -47851, 10, -4 }, { 4681, 10, -4 }, { -47598, 10, -4 }, { -6893, 10, -3 }, { 13865, 10, -4 }, { 30122, 10, -4 }, { 16612, 10, -4 }, { -68896, 10, -4 }, { 60321, 10, -4 }, { 52175, 10, -4 }, { 67372, 10, -4 } }, y { { -20837, 10, -4 }, { 11238, 10, -4 }, { 20761, 10, -4 }, { -1001, 10, -3 }, { -7, 10, -3 }, { -8696, 10, -4 }, { 12244, 10, -4 }, { -4875, 10, -4 }, { 7508, 10, -4 }, { 16065, 10, -4 }, { -413, 10, -3 }, { -524, 10, -4 }, { -541, 10, -4 }, { -369, 10, -3 }, { 2352, 10, -4 }, { -408, 10, -4 }, { 5379, 10, -4 }, { 2619, 10, -4 }, { -319, 10, -2 }, { 5511, 10, -4 }, { 2005, 10, -4 }, { -11946, 10, -4 }, { 25713, 10, -4 }, { 486, 10, -3 }, { -8879, 10, -4 }, { 2174, 10, -4 }, { -2623, 10, -4 }, { 16748, 10, -4 }, { 7587, 10, -4 }, { 2725, 10, -4 }, { -4063, 10, -3 }, { -34084, 10, -4 }, { -29974, 10, -4 }, { 7856, 10, -4 }, { -732, 10, -3 }, { 269, 10, -4 }, { 6592, 10, -4 } }, z { { 6233, 10, -4 }, { 921, 10, -3 }, { -17496, 10, -4 }, { -2176, 10, -3 }, { -5676, 10, -4 }, { 2724, 10, -4 }, { -922, 10, -3 }, { 7755, 10, -4 }, { 43, 10, -2 }, { -4188, 10, -4 }, { -11022, 10, -4 }, { -3078, 10, -4 }, { -816, 10, -4 }, { -76, 10, -2 }, { 12829, 10, -4 }, { -7956, 10, -4 }, { 19335, 10, -4 }, { -1452, 10, -4 }, { -215, 10, -3 }, { 12194, 10, -4 }, { 17832, 10, -4 }, { 14316, 10, -4 }, { -6877, 10, -4 }, { 6169, 10, -4 }, { -17105, 10, -4 }, { 18834, 10, -4 }, { -186, 10, -2 }, { -20562, 10, -4 }, { 2997, 10, -3 }, { -701, 10, -3 }, { 1396, 10, -4 }, { -1524, 10, -4 }, { -12547, 10, -4 }, { 17261, 10, -4 }, { 12631, 10, -4 }, { 27021, 10, -4 }, { 20787, 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 "0051BA5900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 863173, 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 { 30447, 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 { "10498660 4 16200161950074032489", "114674 6 17604435068081090179", "12236239 1 18131345327929088278", "12596602 18 18060136548858312627", "12633257 1 17822291326791827043", "13533116 47 18262530174196733803", "13540713 5 17755007937855894708", "13583140 156 18340204189519299979", "13631057 29 18057030527558376695", "13675066 3 17313110752692834343", "14251751 18 15574721317633635017", "14252887 29 18040999496825359770", "14341114 176 17095243643813032220", "14341114 328 18342739632730006329", "14739800 52 17131538479959931298", "14863182 85 18260275118476201790", "15142526 21 17986097724607576944", "15188451 53 16805890710188178147", "15210252 30 15626231207869175202", "15475509 35 15069161447835992248", "15475509 8 18271261477858990428", "15961568 22 16487256577590185889", "18222031 100 10881394348793023502", "19377110 9 18202290230050252251", "19784866 240 13623530134649956453", "20511986 3 17988350491327064201", "21033648 29 17676753354160127749", "21637258 2 12901814035246719312", "22182313 1 18116419350629860006", "22224240 67 18334285505246707026", "22393880 68 11527650990915628477", "23402655 69 13038912126844019677", "23557571 272 14908177573761692957", "23559900 14 14707499143707979189", "26918003 58 17385439930018215817", "2838139 119 15984244357842921432", "2916195 48 16128368311387585856", "300161 21 18059855048311991565", "341906 21 16773514370221038435", "3421961 26 18190741925451903930", "3472631 163 16988559143035015417", "351380 3 11818988587016937049", "4340502 62 18411138047570467859", "465052 167 17167860859863635800", "474 4 18340491157163083153", "5104073 3 18116150158864035352", "559249 180 14056712444991706577", "5924683 9 17677623132609145459", "59755656 520 17775278387368692342", "636775 8 16661756667628296058", "7808743 9 16486967419053508027", "8272917 22 18409170991187605895" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40869, 10, -2 }, { 1342, 10, -2 }, { 184, 10, -2 }, { 167, 10, -2 }, { 1041, 10, -2 }, { 139, 10, -2 }, { -3, 10, -2 }, { -484, 10, -2 }, { 686, 10, -2 }, { -224, 10, -2 }, { -13, 10, -2 }, { -4, 10, -2 }, { -34, 10, -2 }, { -93, 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 { 874437, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2268, 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, 21, 19, 5, 20, 8, 16, 4, 10, 18, 6, 7, 17, 3, 14, 15, 9, 1, 13, 12, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.36", "10 -0.15", "11 0.47", "12 -0.14", "13 0.03", "14 -0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.15", "3 -0.53", "30 0.15", "34 0.15", "4 -0.57", "5 0.09", "6 0.08", "7 0.08", "8 -0.15", "9 0.08" } }, { 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 { 5, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 13 15 16 17 18 20 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }