PC-Compounds ::= { { id { id cid 49791415 }, 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, 52 }, element { s, o, 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, 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, 1, 1, 2, 2, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 3, 4, 20, 29, 25, 31, 27, 9, 11, 12, 9, 17, 13, 27, 37, 13, 12, 14, 15, 16, 17, 32, 14, 33, 18, 19, 23, 24, 34, 21, 35, 22, 36, 21, 22, 38, 39, 25, 40, 26, 41, 28, 28, 42, 30, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -58512, 10, -4 }, { 27884, 10, -4 }, { -68816, 10, -4 }, { -58608, 10, -4 }, { -11456, 10, -4 }, { 19095, 10, -4 }, { 3393, 10, -3 }, { 11021, 10, -4 }, { 21088, 10, -4 }, { -4542, 10, -4 }, { 31498, 10, -4 }, { 6555, 10, -4 }, { 9425, 10, -4 }, { -2761, 10, -4 }, { -1779, 10, -3 }, { 33975, 10, -4 }, { 40412, 10, -4 }, { -28861, 10, -4 }, { -19245, 10, -4 }, { -42837, 10, -4 }, { -41385, 10, -4 }, { -31767, 10, -4 }, { 29686, 10, -4 }, { 40658, 10, -4 }, { 32078, 10, -4 }, { 43052, 10, -4 }, { 469, 10, -4 }, { 38761, 10, -4 }, { -5924, 10, -3 }, { 5118, 10, -4 }, { 21115, 10, -4 }, { 6347, 10, -4 }, { -12134, 10, -4 }, { 51199, 10, -4 }, { -28086, 10, -4 }, { -10962, 10, -4 }, { 20526, 10, -4 }, { -49851, 10, -4 }, { -32667, 10, -4 }, { 24653, 10, -4 }, { 44052, 10, -4 }, { 4825, 10, -3 }, { 40651, 10, -4 }, { -58355, 10, -4 }, { -5113, 10, -3 }, { -68874, 10, -4 }, { 9176, 10, -4 }, { 12825, 10, -4 }, { -3313, 10, -4 }, { 11741, 10, -4 }, { 27646, 10, -4 }, { 18465, 10, -4 } }, y { { 17495, 10, -4 }, { 43676, 10, -4 }, { 72, 10, -2 }, { 27667, 10, -4 }, { -4872, 10, -3 }, { -7439, 10, -4 }, { -2413, 10, -3 }, { -42758, 10, -4 }, { -21152, 10, -4 }, { -8971, 10, -4 }, { -1687, 10, -4 }, { -1385, 10, -4 }, { -29263, 10, -4 }, { -23491, 10, -4 }, { -2475, 10, -4 }, { 12466, 10, -4 }, { -12132, 10, -4 }, { -9302, 10, -4 }, { 10492, 10, -4 }, { 9807, 10, -4 }, { -3161, 10, -4 }, { 16633, 10, -4 }, { 21343, 10, -4 }, { 17258, 10, -4 }, { 35012, 10, -4 }, { 30928, 10, -4 }, { -51651, 10, -4 }, { 39806, 10, -4 }, { 2577, 10, -3 }, { -65933, 10, -4 }, { 38096, 10, -4 }, { 9348, 10, -4 }, { -28588, 10, -4 }, { -11677, 10, -4 }, { -19303, 10, -4 }, { 16078, 10, -4 }, { -46377, 10, -4 }, { -861, 10, -3 }, { 2674, 10, -3 }, { 17137, 10, -4 }, { 10493, 10, -4 }, { 34663, 10, -4 }, { 50444, 10, -4 }, { 18355, 10, -4 }, { 33056, 10, -4 }, { 30864, 10, -4 }, { -67642, 10, -4 }, { -6805, 10, -3 }, { -72689, 10, -4 }, { 33244, 10, -4 }, { 31422, 10, -4 }, { 46408, 10, -4 } }, z { { -858, 10, -4 }, { 13971, 10, -4 }, { -1005, 10, -4 }, { 9558, 10, -4 }, { 3899, 10, -4 }, { -1571, 10, -4 }, { -657, 10, -4 }, { 2101, 10, -4 }, { -369, 10, -4 }, { -371, 10, -4 }, { -2674, 10, -4 }, { -1591, 10, -4 }, { 904, 10, -4 }, { 901, 10, -4 }, { -49, 10, -3 }, { -4119, 10, -4 }, { -2078, 10, -4 }, { -5532, 10, -4 }, { 4438, 10, -4 }, { -717, 10, -4 }, { -5645, 10, -4 }, { 4325, 10, -4 }, { 5747, 10, -4 }, { -15387, 10, -4 }, { 4349, 10, -4 }, { -16785, 10, -4 }, { 3399, 10, -4 }, { -6918, 10, -4 }, { -16586, 10, -4 }, { 4537, 10, -4 }, { 25225, 10, -4 }, { -2974, 10, -4 }, { 2159, 10, -4 }, { -2591, 10, -4 }, { -9706, 10, -4 }, { 8714, 10, -4 }, { 2003, 10, -4 }, { -9726, 10, -4 }, { 8206, 10, -4 }, { 14397, 10, -4 }, { -23195, 10, -4 }, { -2556, 10, -3 }, { -8065, 10, -4 }, { -24549, 10, -4 }, { -17142, 10, -4 }, { -17293, 10, -4 }, { 14544, 10, -4 }, { -2931, 10, -4 }, { 285, 10, -3 }, { 22293, 10, -4 }, { 30951, 10, -4 }, { 31842, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C1B700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 978661, 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 { 50879, 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 { "10165383 225 18261402182488110468", "10411042 1 17400078569948641867", "10675989 125 18272930531155327280", "10815517 723 16252500597283812829", "10937287 8 18337390538594044695", "1100329 8 18410011053264648586", "11059845 2 18049694581698576240", "12107183 9 16972240960961078921", "12608794 3 18045750543041884342", "12769317 202 18411976949104293141", "13878862 14 18190439620184488845", "13965767 371 18043229427346458676", "14068700 686 18261394481880221343", "14790565 3 18410578413874961959", "14848178 96 18410291440908005077", "15082195 135 18269537413265869735", "15198563 99 17473835403150592999", "15322687 12 18341051899635794048", "15439362 3 18409733984903168052", "18681886 176 18199459974628664098", "19319366 153 18342171151001242943", "19427546 62 18407762530052100247", "21033648 29 18267022945357476329", "21049683 118 18117821390937159059", "21344244 78 17834378034873083035", "22033318 11 17193784926165364441", "22122407 14 18199201585892551793", "23559900 14 18340480059146971075", "23845131 108 18336263543623606739", "3178227 256 18264220131483450410", "3380486 145 17470463188393906875", "376196 1 18186800275303516243", "3886686 26 18122594371741639770", "4015057 19 17975413513182133643", "44555599 121 18127697020586805673", "474 4 18409170986876502243", "508706 21 17765994283141094776", "653340 110 17762338419720748962", "6695519 79 18267886019842073979", "6697151 62 17539385654453979127", "7808743 9 17902517322211056916", "9777508 108 18051131689901539066", "9849439 229 18267294516250164328" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60339, 10, -2 }, { 1191, 10, -2 }, { 822, 10, -2 }, { 125, 10, -2 }, { 1896, 10, -2 }, { 1215, 10, -2 }, { 26, 10, -2 }, { -162, 10, -1 }, { -297, 10, -2 }, { -516, 10, -2 }, { 225, 10, -2 }, { -74, 10, -2 }, { -181, 10, -2 }, { 38, 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 { 1315716, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3306, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 22, 21, 37, 13, 29, 19, 12, 25, 33, 23, 9, 28, 34, 3, 35, 18, 10, 31, 15, 11, 30, 24, 36, 7, 14, 16, 20, 6, 26, 32, 17, 8, 5, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.2", "10 -0.03", "11 -0.2", "12 -0.18", "13 0.15", "14 -0.15", "15 0.03", "16 0.05", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.01", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.57", "28 -0.15", "29 0.11", "3 -0.65", "30 0.06", "31 0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 0.33", "7 -0.57", "8 -0.54", "9 0.14" } }, { 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 { 6, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "3 6 7 9 cation", "5 6 7 9 11 17 rings", "6 15 18 19 20 21 22 rings", "6 16 23 24 25 26 28 rings", "6 6 9 10 12 13 14 rings" } } }, count { heavy-atom 31, 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 2 } } }