PC-Compounds ::= { { id { id cid 13373555 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 3, 4, 8, 20, 9, 9, 10, 14, 15, 14, 23, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 16, 37, 38, 17, 39, 40, 18, 19, 21, 41, 22, 42, 24, 25, 23, 43, 23, 44, 26, 45, 27, 46, 28, 47, 28, 48 }, order { single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 2, right 14, rtop 13, rbottom 7, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 22789, 10, -4 }, { 34076, 10, -4 }, { 4291, 10, -3 }, { 38311, 10, -4 }, { -60343, 10, -4 }, { -71759, 10, -4 }, { 6576, 10, -4 }, { 19375, 10, -4 }, { -60945, 10, -4 }, { 4989, 10, -4 }, { 18147, 10, -4 }, { 28768, 10, -4 }, { 31247, 10, -4 }, { 18412, 10, -4 }, { -5829, 10, -4 }, { -13081, 10, -4 }, { -25756, 10, -4 }, { -25181, 10, -4 }, { -37741, 10, -4 }, { 3088, 10, -3 }, { -36892, 10, -4 }, { -4945, 10, -3 }, { -49027, 10, -4 }, { 27553, 10, -4 }, { 31782, 10, -4 }, { 25035, 10, -4 }, { 29266, 10, -4 }, { 25892, 10, -4 }, { -2233, 10, -4 }, { 968, 10, -4 }, { 16766, 10, -4 }, { 21379, 10, -4 }, { 25521, 10, -4 }, { 38073, 10, -4 }, { 38205, 10, -4 }, { 36419, 10, -4 }, { -3764, 10, -4 }, { -12346, 10, -4 }, { -15503, 10, -4 }, { -6428, 10, -4 }, { -1577, 10, -3 }, { -38159, 10, -4 }, { -3618, 10, -3 }, { -5872, 10, -3 }, { 26755, 10, -4 }, { 34297, 10, -4 }, { 22398, 10, -4 }, { 29949, 10, -4 } }, y { { 60062, 10, -4 }, { -1446, 10, -4 }, { -4072, 10, -4 }, { -4525, 10, -4 }, { 25171, 10, -4 }, { 651, 10, -3 }, { -2781, 10, -3 }, { -7927, 10, -4 }, { 12637, 10, -4 }, { -42142, 10, -4 }, { -4967, 10, -3 }, { -42969, 10, -4 }, { -28837, 10, -4 }, { -20911, 10, -4 }, { -20515, 10, -4 }, { -17376, 10, -4 }, { -9434, 10, -4 }, { 4413, 10, -4 }, { -16127, 10, -4 }, { 15967, 10, -4 }, { 11756, 10, -4 }, { -8783, 10, -4 }, { 5159, 10, -4 }, { 22564, 10, -4 }, { 22585, 10, -4 }, { 36277, 10, -4 }, { 36297, 10, -4 }, { 43144, 10, -4 }, { -46481, 10, -4 }, { -43564, 10, -4 }, { -60062, 10, -4 }, { -49887, 10, -4 }, { -42771, 10, -4 }, { -48744, 10, -4 }, { -24892, 10, -4 }, { -29393, 10, -4 }, { -11284, 10, -4 }, { -26424, 10, -4 }, { -26655, 10, -4 }, { -11871, 10, -4 }, { 9633, 10, -4 }, { -2698, 10, -3 }, { 22602, 10, -4 }, { -14259, 10, -4 }, { 1738, 10, -3 }, { 17429, 10, -4 }, { 4148, 10, -3 }, { 41515, 10, -4 } }, z { { -1098, 10, -4 }, { 86, 10, -3 }, { -10358, 10, -4 }, { 14404, 10, -4 }, { -1542, 10, -4 }, { -3387, 10, -4 }, { -4575, 10, -4 }, { -176, 10, -3 }, { -1648, 10, -4 }, { -2048, 10, -4 }, { -3289, 10, -4 }, { 5255, 10, -4 }, { 299, 10, -4 }, { -1942, 10, -4 }, { -7099, 10, -4 }, { 5979, 10, -4 }, { 3963, 10, -4 }, { 4066, 10, -4 }, { 204, 10, -3 }, { 306, 10, -4 }, { 2199, 10, -4 }, { 173, 10, -4 }, { 252, 10, -4 }, { 11989, 10, -4 }, { -11798, 10, -4 }, { 11552, 10, -4 }, { -12234, 10, -4 }, { -559, 10, -4 }, { -9061, 10, -4 }, { 8054, 10, -4 }, { -106, 10, -4 }, { -13771, 10, -4 }, { 15733, 10, -4 }, { 4844, 10, -4 }, { 7604, 10, -4 }, { -9366, 10, -4 }, { -12663, 10, -4 }, { -13666, 10, -4 }, { 11323, 10, -4 }, { 12765, 10, -4 }, { 555, 10, -3 }, { 1942, 10, -4 }, { 2315, 10, -4 }, { -1321, 10, -4 }, { 21492, 10, -4 }, { -21013, 10, -4 }, { 20724, 10, -4 }, { -21746, 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 "00CC107300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 693548, 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 { 45771, 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 { "10439779 11 18340761525280689240", "10483366 6 18337410253506738262", "10675989 125 18343586269516464713", "10937287 8 18122343742291483654", "11059845 2 17764563793224006152", "12107183 9 18048861177860150008", "12293681 4 17256232753335556367", "12925494 130 18410856539167942377", "13590594 115 17689166607865991003", "1361 2 18193836174921630429", "13617811 41 17619052276893341039", "138480 1 18267024959891621714", "13878862 14 18190160322924333143", "13944108 23 18262807250425579972", "13965767 371 17970331819166685596", "14068700 686 18120945155534231435", "14251764 75 18124327252968863849", "14466204 15 18410289199525342258", "14468879 13 18045506575492012491", "14790565 3 18194685006134890679", "15082195 135 18339906179013692439", "151778 21 18337674229779083296", "15320467 1 18410576163017180357", "15400415 2 18122625222023364169", "155225 5 16969424595596464708", "16067690 210 16176481050776910752", "16988056 13 18338796693727881092", "16992727 255 18044958989581809772", "16993438 75 16750731135862454585", "18681886 176 18412823595223399490", "21133410 127 18040713701302442133", "21315764 268 18262515876329311031", "21344244 78 17756408384246180674", "21860390 5 18200037226749023342", "23559900 14 18339920420666595739", "245318 6 17897737684650171701", "3103668 31 16969715386377475887", "3298306 158 18271525420182871953", "4015057 19 18264483984868468299", "4760202 170 18048580536234104573", "53794403 172 18338520862391367061", "550186 72 17833270105963721079", "6371009 1 18196069256877566450", "7808743 9 17474390652655017168", "9849439 229 18052529164759459345", "9981440 41 18192993948745878707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54353, 10, -2 }, { 1207, 10, -2 }, { 8, 10, 0 }, { 98, 10, -2 }, { 2421, 10, -2 }, { 55, 10, -2 }, { -5, 10, -2 }, { 1082, 10, -2 }, { 61, 10, -2 }, { -1011, 10, -2 }, { 46, 10, -2 }, { -93, 10, -2 }, { 36, 10, -2 }, { -7, 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 { 1136277, 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 { 1, 15, 5, 12, 2, 16, 14, 18, 6, 7, 11, 3, 17, 10, 4, 13, 8, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.37", "13 0.06", "14 0.44", "15 0.37", "16 0.14", "17 -0.14", "18 -0.15", "19 -0.15", "2 1.5", "20 -0.01", "21 -0.15", "22 -0.15", "23 0.13", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.18", "3 -0.65", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.52", "6 -0.52", "7 -0.79", "8 -0.64", "9 0.91" } }, { 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 { 7, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 8 donor", "6 17 18 19 21 22 23 rings", "6 20 24 25 26 27 28 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 1 } } }