PC-Compounds ::= { { id { id cid 22169980 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 9, 10, 16, 24, 6, 7, 8, 8, 14, 12, 14, 9, 25, 26, 10, 27, 28, 11, 29, 30, 31, 32, 12, 13, 15, 16, 33, 17, 18, 34, 18, 19, 20, 35, 21, 36, 22, 37, 23, 38, 23, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -23823, 10, -4 }, { -44102, 10, -4 }, { -11178, 10, -4 }, { 9627, 10, -4 }, { 1104, 10, -3 }, { -14941, 10, -4 }, { -9555, 10, -4 }, { -3781, 10, -4 }, { -26769, 10, -4 }, { -21667, 10, -4 }, { -10463, 10, -4 }, { -2378, 10, -4 }, { -24482, 10, -4 }, { 16312, 10, -4 }, { -8706, 10, -4 }, { -30542, 10, -4 }, { 30683, 10, -4 }, { -22642, 10, -4 }, { 3822, 10, -3 }, { 37073, 10, -4 }, { 52144, 10, -4 }, { 50998, 10, -4 }, { 58533, 10, -4 }, { -49601, 10, -4 }, { -17618, 10, -4 }, { -6343, 10, -4 }, { -46, 10, -3 }, { -8482, 10, -4 }, { -28855, 10, -4 }, { -35843, 10, -4 }, { -30709, 10, -4 }, { -19985, 10, -4 }, { -30843, 10, -4 }, { -2737, 10, -4 }, { -26625, 10, -4 }, { 33542, 10, -4 }, { 31492, 10, -4 }, { 58013, 10, -4 }, { 55979, 10, -4 }, { 69374, 10, -4 }, { -60499, 10, -4 }, { -46847, 10, -4 }, { -46975, 10, -4 } }, y { { 43315, 10, -4 }, { -20398, 10, -4 }, { 1827, 10, -3 }, { 7628, 10, -4 }, { -16421, 10, -4 }, { 23844, 10, -4 }, { 28112, 10, -4 }, { 6402, 10, -4 }, { 33319, 10, -4 }, { 37364, 10, -4 }, { -5804, 10, -4 }, { -17285, 10, -4 }, { -6828, 10, -4 }, { -4014, 10, -4 }, { -29687, 10, -4 }, { -19348, 10, -4 }, { -317, 10, -3 }, { -30788, 10, -4 }, { -13349, 10, -4 }, { 7828, 10, -4 }, { -12532, 10, -4 }, { 8644, 10, -4 }, { -1536, 10, -4 }, { -33564, 10, -4 }, { 15921, 10, -4 }, { 29289, 10, -4 }, { 33947, 10, -4 }, { 23123, 10, -4 }, { 38378, 10, -4 }, { 27912, 10, -4 }, { 31974, 10, -4 }, { 45414, 10, -4 }, { 1988, 10, -4 }, { -38788, 10, -4 }, { -40875, 10, -4 }, { -22, 10, -1 }, { 15878, 10, -4 }, { -20445, 10, -4 }, { 17195, 10, -4 }, { -9, 10, -2 }, { -32515, 10, -4 }, { -38824, 10, -4 }, { -39262, 10, -4 } }, z { { -1899, 10, -4 }, { 908, 10, -4 }, { -249, 10, -4 }, { -139, 10, -4 }, { 434, 10, -4 }, { -13314, 10, -4 }, { 10507, 10, -4 }, { -2, 10, -3 }, { -11654, 10, -4 }, { 10893, 10, -4 }, { 322, 10, -4 }, { 544, 10, -4 }, { 443, 10, -4 }, { 98, 10, -4 }, { 886, 10, -4 }, { 788, 10, -4 }, { -18, 10, -4 }, { 1009, 10, -4 }, { -5865, 10, -4 }, { 5709, 10, -4 }, { -5982, 10, -4 }, { 5591, 10, -4 }, { -255, 10, -4 }, { 1264, 10, -4 }, { -204, 10, -2 }, { -17405, 10, -4 }, { 8627, 10, -4 }, { 20208, 10, -4 }, { -21134, 10, -4 }, { -8707, 10, -4 }, { 13973, 10, -4 }, { 18116, 10, -4 }, { 319, 10, -4 }, { 1063, 10, -4 }, { 128, 10, -3 }, { -10503, 10, -4 }, { 10429, 10, -4 }, { -10552, 10, -4 }, { 10068, 10, -4 }, { -346, 10, -4 }, { 1314, 10, -4 }, { 10468, 10, -4 }, { -7714, 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 "0152497C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 971858, 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 { 40773, 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 18268691872024354626", "10411042 1 18266461095274112363", "10688039 33 18335703904841771371", "1100329 8 18411987966344202009", "11045515 52 18265894833879384683", "11578080 2 13106245154099159755", "11833330 49 18334573594024686176", "12107183 9 17901938644466855354", "12160290 23 18122592055751862005", "12390115 104 18198075676772891888", "12516196 113 18267866275054902571", "12788726 201 18261666051913586498", "12954195 1 18340489959073143958", "13004483 165 18339355395964025090", "13140716 1 18192438686673134090", "13540713 4 18202282464759631590", "13590594 115 18265340680599202235", "138480 1 16105014289245042009", "14790565 3 17763186834586289304", "15042514 8 18410016563227388163", "16087824 20 18409729522959641981", "17138139 8 17766233697935573933", "17980427 23 17559694999933991715", "1813 80 18126584515843526695", "19141452 34 17986958646370851774", "19427546 62 17761212116319706113", "20238998 120 18269272533869080889", "20510252 161 18412823586221507970", "20600515 1 17985286280868863043", "20642791 105 18334564729286228648", "21029758 11 18267862959719659315", "21049683 118 18047729543127527632", "21049683 271 17829897885914464509", "21267235 1 18337962314769108298", "21285901 2 18201733880654697198", "21304253 13 18270967976540677947", "21641784 216 18188224198600966700", "22182937 141 18269557148203212296", "2297311 6 18340779233921519206", "23366157 5 17180801278114165131", "23402539 116 18271523203790200567", "23419403 2 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value fvec { { 46723, 10, -2 }, { 987, 10, -2 }, { 511, 10, -2 }, { 9, 10, -1 }, { 1246, 10, -2 }, { 385, 10, -2 }, { -8, 10, -2 }, { -501, 10, -2 }, { -12, 10, -2 }, { -889, 10, -2 }, { 11, 10, -2 }, { -18, 10, -2 }, { 7, 10, -1 }, { 92, 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 { 1028962, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2495, 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 "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.56", "10 0.28", "12 0.31", "13 -0.15", "14 0.62", "15 -0.15", "16 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "3 -0.84", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "5 -0.62", "6 0.37", "7 0.37", "8 0.41", "9 0.28" } }, { 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 { 42, 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 { "8", "1 1 acceptor", "1 2 acceptor", "3 3 4 8 cation", "3 4 5 14 cation", "6 1 3 6 7 9 10 rings", "6 11 12 13 15 16 18 rings", "6 17 19 20 21 22 23 rings", "6 4 5 8 11 12 14 rings" } } }, count { heavy-atom 24, 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 1 } } }