PC-Compounds ::= { { id { id cid 70041623 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23 }, aid2 { 9, 8, 12, 15, 17, 23, 5, 9, 10, 24, 6, 25, 26, 7, 27, 28, 8, 11, 9, 13, 29, 30, 12, 14, 16, 17, 20, 31, 32, 33, 18, 34, 19, 35, 21, 19, 36, 37, 22, 38, 39, 40, 41, 23, 42, 43 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 9, bottom 10, below 24, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 5128, 10, -4 }, { -23106, 10, -4 }, { 51834, 10, -4 }, { 10402, 10, -4 }, { 2924, 10, -4 }, { -8773, 10, -4 }, { -1725, 10, -3 }, { -1264, 10, -3 }, { 924, 10, -4 }, { 184, 10, -2 }, { -30765, 10, -4 }, { -34211, 10, -4 }, { 29119, 10, -4 }, { -39542, 10, -4 }, { -2352, 10, -3 }, { -4623, 10, -3 }, { 41911, 10, -4 }, { -34878, 10, -4 }, { -46557, 10, -4 }, { 26328, 10, -4 }, { 45478, 10, -4 }, { 36275, 10, -4 }, { 48749, 10, -4 }, { 17141, 10, -4 }, { -1037, 10, -4 }, { 9847, 10, -4 }, { -498, 10, -3 }, { -14654, 10, -4 }, { 22814, 10, -4 }, { 11813, 10, -4 }, { -33757, 10, -4 }, { -46516, 10, -4 }, { -45371, 10, -4 }, { -14598, 10, -4 }, { -55059, 10, -4 }, { -35571, 10, -4 }, { -55606, 10, -4 }, { 16509, 10, -4 }, { 38832, 10, -4 }, { 55678, 10, -4 }, { 45136, 10, -4 }, { 34335, 10, -4 }, { 56851, 10, -4 } }, y { { 10766, 10, -4 }, { 6703, 10, -4 }, { 5637, 10, -4 }, { -12078, 10, -4 }, { -2549, 10, -3 }, { -26895, 10, -4 }, { -14665, 10, -4 }, { -2328, 10, -4 }, { -26, 10, -4 }, { -11159, 10, -4 }, { -13215, 10, -4 }, { -6, 10, -3 }, { -641, 10, -4 }, { -23841, 10, -4 }, { 20324, 10, -4 }, { 7354, 10, -4 }, { -3501, 10, -4 }, { 27245, 10, -4 }, { 20446, 10, -4 }, { 12439, 10, -4 }, { -17382, 10, -4 }, { 22122, 10, -4 }, { 18245, 10, -4 }, { -11422, 10, -4 }, { -26186, 10, -4 }, { -33899, 10, -4 }, { -28407, 10, -4 }, { -3575, 10, -3 }, { -20859, 10, -4 }, { -881, 10, -3 }, { -31758, 10, -4 }, { -19892, 10, -4 }, { -28363, 10, -4 }, { 25033, 10, -4 }, { 2422, 10, -4 }, { 37798, 10, -4 }, { 26261, 10, -4 }, { 15226, 10, -4 }, { -20992, 10, -4 }, { -17687, 10, -4 }, { -24229, 10, -4 }, { 32373, 10, -4 }, { 25416, 10, -4 } }, z { { -12385, 10, -4 }, { -2482, 10, -4 }, { -508, 10, -4 }, { -726, 10, -3 }, { -8634, 10, -4 }, { 1189, 10, -4 }, { 875, 10, -4 }, { -3506, 10, -4 }, { -8251, 10, -4 }, { 5714, 10, -4 }, { 4736, 10, -4 }, { 2609, 10, -4 }, { 4885, 10, -4 }, { 10069, 10, -4 }, { -5665, 10, -4 }, { 4537, 10, -4 }, { 397, 10, -4 }, { -3826, 10, -4 }, { 1451, 10, -4 }, { 869, 10, -3 }, { -3813, 10, -4 }, { 7901, 10, -4 }, { 3277, 10, -4 }, { -15912, 10, -4 }, { -18861, 10, -4 }, { -7391, 10, -4 }, { 11363, 10, -4 }, { -1472, 10, -4 }, { 8264, 10, -4 }, { 14187, 10, -4 }, { 14935, 10, -4 }, { 17528, 10, -4 }, { 1981, 10, -4 }, { -9567, 10, -4 }, { 8461, 10, -4 }, { -6174, 10, -4 }, { 2838, 10, -4 }, { 12415, 10, -4 }, { -11715, 10, -4 }, { -7807, 10, -4 }, { 4718, 10, -4 }, { 1084, 10, -3 }, { 248, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042CC01700000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 549331, 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 { 35702, 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 { "10319926 262 18409156715439052866", "10411042 1 17617940674263577615", "10646746 165 18410857646503957364", "10670039 82 18262528108106526732", "1100329 8 16539333511230644640", "11045977 3 18410294674875252484", "11370993 144 18410857616217581644", "11370993 70 18411696552411780417", "11405975 8 18336260159342183186", "11595378 159 16950838103089516476", "12107183 9 18046053861953172754", "12173636 292 18340477988946529614", "12390115 104 18342472446872385353", "12403259 415 18342466940787413910", "12507560 40 18411702118641955682", "12596602 18 16515693272467690793", "12633257 1 18190448377363614594", "12892183 10 18187365466850051426", "13140716 1 18335699377994013051", "13402501 40 18412543180718560281", "14178342 30 18114471097709219379", "14341114 176 18409173181773907544", "14341114 328 17530682130339493360", "14420673 8 18190743038317854170", "14787075 74 18272359859593602437", "14790565 3 17977107087486025532", "15196674 1 18411418423203933386", "15256400 18 18409168822360899188", "17980427 23 18261115209889320885", "1813 80 16515685546090252260", "20510252 161 18341051903840479939", "20775530 9 13626385708203090881", "21033648 29 18201710790873226904", "21065198 57 18410575072079104298", "21065199 12 18410855503367991826", "21279426 13 18125725591345993782", "21756936 100 18199738297594757884", "23227448 37 18342453759696241621", "23559900 14 18198906911927114158", "335352 9 18340767027745686030", "350125 39 18339365270394402025", "4214541 1 18410292510401762840", "474 4 18200590272766088457", "5104073 3 18408038511701953346", "633830 44 18272080565832329830", "7808743 9 18267017444121184816" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4575, 10, -1 }, { 1062, 10, -2 }, { 315, 10, -2 }, { 94, 10, -2 }, { 484, 10, -2 }, { 1, 10, -1 }, { 2, 10, -2 }, { -459, 10, -2 }, { -193, 10, -2 }, { -151, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 138, 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 { 1012301, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2442, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 22, 13, 11, 14, 21, 7, 19, 12, 3, 9, 10, 8, 6, 20, 16, 4, 17, 1, 18, 2, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 0.14", "11 -0.18", "12 -0.2", "13 -0.14", "14 0.18", "15 -0.18", "16 -0.11", "17 0.17", "18 -0.15", "19 -0.15", "2 0.33", "20 -0.15", "21 0.14", "22 -0.15", "23 0.16", "3 -0.62", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.06", "42 0.15", "43 0.15", "6 0.18", "7 -0.18", "8 -0.24", "9 0.59" } }, { 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 { 26, 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 { "7", "1 1 acceptor", "1 2 cation", "1 3 acceptor", "5 2 7 8 11 12 rings", "6 2 12 15 16 18 19 rings", "6 3 13 17 20 22 23 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }