PC-Compounds ::= { { id { id cid 25237246 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 23, 43, 22, 25, 44, 8, 10, 15, 6, 20, 22, 39, 8, 9, 11, 12, 10, 13, 14, 16, 28, 17, 29, 18, 30, 19, 31, 32, 33, 34, 17, 20, 35, 19, 36, 37, 38, 22, 23, 24, 26, 25, 40, 27, 27, 41, 42 }, order { single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { planar { left 5, ltop -1, lbottom 6, right 20, rtop 16, rbottom 38, parity same, 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 }, conformers { { x { { 51051, 10, -4 }, { 28229, 10, -4 }, { 70451, 10, -4 }, { -5179, 10, -3 }, { 10808, 10, -4 }, { 2424, 10, -3 }, { -31792, 10, -4 }, { -38269, 10, -4 }, { -41908, 10, -4 }, { -54269, 10, -4 }, { -17687, 10, -4 }, { -31356, 10, -4 }, { -41673, 10, -4 }, { -66433, 10, -4 }, { -62045, 10, -4 }, { -10635, 10, -4 }, { -1739, 10, -3 }, { -53755, 10, -4 }, { -6594, 10, -3 }, { 3912, 10, -4 }, { 46949, 10, -4 }, { 32315, 10, -4 }, { 55699, 10, -4 }, { 51906, 10, -4 }, { 65613, 10, -4 }, { 69407, 10, -4 }, { 74363, 10, -4 }, { -12559, 10, -4 }, { -36498, 10, -4 }, { -32249, 10, -4 }, { -75988, 10, -4 }, { -64399, 10, -4 }, { -5842, 10, -3 }, { -70925, 10, -4 }, { -1187, 10, -3 }, { -53609, 10, -4 }, { -75213, 10, -4 }, { 8993, 10, -4 }, { 27742, 10, -4 }, { 45344, 10, -4 }, { 76278, 10, -4 }, { 8505, 10, -3 }, { 41351, 10, -4 }, { 6303, 10, -3 } }, y { { -26168, 10, -4 }, { -18618, 10, -4 }, { 22061, 10, -4 }, { 1149, 10, -3 }, { 2357, 10, -4 }, { 4058, 10, -4 }, { 1722, 10, -4 }, { 13964, 10, -4 }, { -8313, 10, -4 }, { -1911, 10, -4 }, { 1507, 10, -4 }, { 26024, 10, -4 }, { -2229, 10, -3 }, { -8774, 10, -4 }, { 21639, 10, -4 }, { 13487, 10, -4 }, { 25555, 10, -4 }, { -29292, 10, -4 }, { -22613, 10, -4 }, { 13315, 10, -4 }, { -4571, 10, -4 }, { -7099, 10, -4 }, { -14201, 10, -4 }, { 7613, 10, -4 }, { 10168, 10, -4 }, { -11646, 10, -4 }, { 538, 10, -4 }, { -7981, 10, -4 }, { 35478, 10, -4 }, { -27642, 10, -4 }, { -3699, 10, -4 }, { 22605, 10, -4 }, { 3113, 10, -3 }, { 18725, 10, -4 }, { 34845, 10, -4 }, { -40059, 10, -4 }, { -28237, 10, -4 }, { 23053, 10, -4 }, { 13457, 10, -4 }, { 15169, 10, -4 }, { -19104, 10, -4 }, { 2471, 10, -4 }, { -26277, 10, -4 }, { 27532, 10, -4 } }, z { { 9196, 10, -4 }, { -2154, 10, -4 }, { -9174, 10, -4 }, { 147, 10, -3 }, { 58, 10, -4 }, { 261, 10, -4 }, { 91, 10, -4 }, { 1773, 10, -4 }, { -1253, 10, -4 }, { -356, 10, -4 }, { 23, 10, -4 }, { 3395, 10, -4 }, { -3157, 10, -4 }, { -1268, 10, -4 }, { 288, 10, -3 }, { 1629, 10, -4 }, { 3288, 10, -4 }, { -4085, 10, -4 }, { -3154, 10, -4 }, { 1564, 10, -4 }, { -405, 10, -4 }, { -917, 10, -4 }, { 4622, 10, -4 }, { -5044, 10, -4 }, { -4659, 10, -4 }, { 5009, 10, -4 }, { 369, 10, -4 }, { -1281, 10, -4 }, { 4745, 10, -4 }, { -3904, 10, -4 }, { -508, 10, -4 }, { 13506, 10, -4 }, { -113, 10, -3 }, { -2774, 10, -4 }, { 4544, 10, -4 }, { -5548, 10, -4 }, { -389, 10, -3 }, { 2869, 10, -4 }, { 1795, 10, -4 }, { -928, 10, -3 }, { 8911, 10, -4 }, { 697, 10, -4 }, { 9268, 10, -4 }, { -12268, 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 "018116FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 729902, 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 { 50931, 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 { "10299344 5 18410576188474955242", "10319926 262 18130212801246619081", "10411042 1 18196652012038194831", "10595046 47 18408324372172640280", "10939801 23 18270116950240823006", "11315181 36 18408604773555206933", "11524674 6 16630524046822638503", "117089 54 17829895683277815267", "11719270 70 18201998799049452694", "11724838 91 18334293181017798956", "11761917 116 18125721433428177391", "11991303 11 14273752766626496425", "12236239 1 18333452023481846724", "12516196 113 18202001027688813448", "13288520 33 18413388753005885629", "13533116 47 16950839194912660346", "1361 4 18411981343325465142", "13631057 29 18342174475173957395", "14394314 77 18336267847539676553", "14461889 52 18341043104201629058", "15021287 119 17603877689264461397", "15183329 4 14851602172209199686", "15352257 5 18342455949971579738", "15728490 51 18412543249875334918", "1577012 14 18334297556961856084", "15927050 60 17481700176129155540", "17780758 139 17846786204877336585", "17857418 61 18409730651164156848", "21223535 225 15647324205119848149", "21267235 1 18338237167765325147", "21315763 28 18409448073230066690", "21781051 124 17632868512601678670", "22149856 69 17774736272428386682", "23522609 53 18194431989422430248", "23559900 14 18341604945489660865", "2838139 119 11241968209228361383", "3004659 81 18187358874380706689", "335352 9 18413102880457385445", "34797466 226 17418099845407049068", "394071 54 15267044979281314434", "397830 11 16916206918677876746", "4015057 19 17676779767655311136", "4073 2 18113624516642071938", "4325135 7 18408605859955008252", "437795 163 18264210382028832110", "439807 62 18410574002600443291", "4625314 4 18411702041670291100", "497634 4 18335983082027309973", "5104073 3 18060419140421116689", "559249 180 18410290290647267799", "5969126 39 17385434410537056461", "6431902 208 18335703866530496435", "6691757 9 17203337724275264387", "67856867 119 18335988661316635932", "99344 41 18337106770474342346", "999808 66 17968669302168073995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5231, 10, -1 }, { 2354, 10, -2 }, { 302, 10, -2 }, { 71, 10, -2 }, { 2341, 10, -2 }, { 36, 10, -2 }, { 0, 10, 0 }, { 605, 10, -2 }, { 112, 10, -2 }, { -344, 10, -2 }, { -9, 10, -2 }, { 43, 10, -2 }, { 2, 10, -2 }, { -21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 116827, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2791, 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 { 1, 4, 13, 15, 12, 14, 7, 6, 11, 3, 2, 8, 5, 9, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.26", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.3", "21 0.09", "22 0.54", "23 0.08", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.06", "39 0.37", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "44 0.45", "5 -0.51", "6 -0.37", "8 -0.15" } }, { 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 { 4, 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 { "10", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 5 acceptor", "1 6 donor", "5 4 7 8 9 10 rings", "6 21 23 24 25 26 27 rings", "6 7 8 11 12 16 17 rings", "6 9 10 13 14 18 19 rings" } } }, count { heavy-atom 27, 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 16 } } }