PC-Compounds ::= { { id { id cid 42608819 }, 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, 53, 54, 55, 56, 57, 58 }, element { f, f, f, o, o, n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 33, 33, 33, 15, 9, 24, 10, 11, 14, 12, 13, 15, 24, 26, 26, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 18, 17, 21, 22, 19, 42, 43, 20, 44, 24, 45, 46, 23, 25, 23, 47, 48, 49, 50, 51, 52, 53, 54, 27, 28, 29, 30, 55, 31, 56, 32, 33, 32, 57, 58 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -90407, 10, -4 }, { -79807, 10, -4 }, { -71047, 10, -4 }, { 12807, 10, -4 }, { -2083, 10, -3 }, { 50747, 10, -4 }, { 25053, 10, -4 }, { -3258, 10, -3 }, { -32949, 10, -4 }, { 38992, 10, -4 }, { 49251, 10, -4 }, { 2657, 10, -3 }, { 36686, 10, -4 }, { 63565, 10, -4 }, { 1376, 10, -3 }, { 69648, 10, -4 }, { 215, 10, -3 }, { 70261, 10, -4 }, { -9391, 10, -4 }, { 8304, 10, -3 }, { 82427, 10, -4 }, { 62709, 10, -4 }, { 89123, 10, -4 }, { -21435, 10, -4 }, { 90207, 10, -4 }, { -39329, 10, -4 }, { -52448, 10, -4 }, { -58629, 10, -4 }, { -59023, 10, -4 }, { -71385, 10, -4 }, { -71778, 10, -4 }, { -77961, 10, -4 }, { -77998, 10, -4 }, { 40536, 10, -4 }, { 37479, 10, -4 }, { 57936, 10, -4 }, { 4859, 10, -3 }, { 27548, 10, -4 }, { 1782, 10, -3 }, { 35137, 10, -4 }, { 37788, 10, -4 }, { 5413, 10, -4 }, { -1128, 10, -4 }, { 65558, 10, -4 }, { -6211, 10, -4 }, { -12585, 10, -4 }, { 87307, 10, -4 }, { 54188, 10, -4 }, { 59197, 10, -4 }, { 69383, 10, -4 }, { 99082, 10, -4 }, { 83186, 10, -4 }, { 95697, 10, -4 }, { 97305, 10, -4 }, { -53683, 10, -4 }, { -54526, 10, -4 }, { -76901, 10, -4 }, { -87898, 10, -4 } }, y { { 18506, 10, -4 }, { 19053, 10, -4 }, { 28301, 10, -4 }, { 755, 10, -4 }, { -2335, 10, -3 }, { 4884, 10, -4 }, { 6882, 10, -4 }, { -4694, 10, -4 }, { -24861, 10, -4 }, { 1095, 10, -4 }, { 3857, 10, -4 }, { 848, 10, -3 }, { 11227, 10, -4 }, { 3176, 10, -4 }, { 1975, 10, -4 }, { 13362, 10, -4 }, { -203, 10, -3 }, { -8884, 10, -4 }, { -7168, 10, -4 }, { -10758, 10, -4 }, { 11488, 10, -4 }, { 26381, 10, -4 }, { -572, 10, -4 }, { -11217, 10, -4 }, { -23651, 10, -4 }, { -13459, 10, -4 }, { -10525, 10, -4 }, { 1544, 10, -4 }, { -19747, 10, -4 }, { 4392, 10, -4 }, { -16899, 10, -4 }, { -4831, 10, -4 }, { 17292, 10, -4 }, { 3462, 10, -4 }, { -9744, 10, -4 }, { 8198, 10, -4 }, { -6714, 10, -4 }, { 19234, 10, -4 }, { 4998, 10, -4 }, { 9652, 10, -4 }, { 22018, 10, -4 }, { -9882, 10, -4 }, { 6657, 10, -4 }, { -16892, 10, -4 }, { -15815, 10, -4 }, { 546, 10, -4 }, { 19317, 10, -4 }, { 24998, 10, -4 }, { 3068, 10, -3 }, { 33765, 10, -4 }, { -1903, 10, -4 }, { -32054, 10, -4 }, { -23325, 10, -4 }, { -25685, 10, -4 }, { 8876, 10, -4 }, { -29251, 10, -4 }, { -24078, 10, -4 }, { -2808, 10, -4 } }, z { { -8225, 10, -4 }, { 1075, 10, -3 }, { -6803, 10, -4 }, { 31221, 10, -4 }, { 4484, 10, -4 }, { 979, 10, -4 }, { 12473, 10, -4 }, { 8422, 10, -4 }, { -2373, 10, -4 }, { -698, 10, -3 }, { 15585, 10, -4 }, { -2001, 10, -4 }, { 20164, 10, -4 }, { -4375, 10, -4 }, { 18982, 10, -4 }, { -11709, 10, -4 }, { 10237, 10, -4 }, { -2308, 10, -4 }, { 18714, 10, -4 }, { -7576, 10, -4 }, { -16979, 10, -4 }, { -14078, 10, -4 }, { -14912, 10, -4 }, { 10569, 10, -4 }, { -537, 10, -3 }, { 432, 10, -4 }, { -4571, 10, -4 }, { -1299, 10, -4 }, { -12714, 10, -4 }, { -6171, 10, -4 }, { -17585, 10, -4 }, { -14312, 10, -4 }, { -2673, 10, -4 }, { -17572, 10, -4 }, { -6192, 10, -4 }, { 20689, 10, -4 }, { 18452, 10, -4 }, { -3931, 10, -4 }, { -7513, 10, -4 }, { 30883, 10, -4 }, { 18541, 10, -4 }, { 3321, 10, -4 }, { 4414, 10, -4 }, { 3355, 10, -4 }, { 24677, 10, -4 }, { 25838, 10, -4 }, { -22725, 10, -4 }, { -20808, 10, -4 }, { -4637, 10, -4 }, { -18655, 10, -4 }, { -19056, 10, -4 }, { -5084, 10, -4 }, { 4094, 10, -4 }, { -1346, 10, -3 }, { 5035, 10, -4 }, { -15477, 10, -4 }, { -23926, 10, -4 }, { -1821, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "028A28B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 837461, 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 { 35523, 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 { "10 15 12107781921690704114", "10029044 110 17386572496405951372", "10533779 47 12324501175214190844", "10670039 82 18410852145299977049", "10674148 151 18261107478853248512", "10917259 69 16844460332597706305", "11103572 95 11167405880573699121", "11115154 58 18259707796620755572", "11135926 11 15769784567779920559", "11181472 205 18187645743773148216", "11273773 118 18409174316499803531", "11408170 132 18412263961095662504", "11410812 94 18343023255523408560", "11828042 206 18341891897135307600", "11828042 58 18342746191799507387", "12013929 112 18411418375969979559", "12082328 90 18334576884513317887", "12098696 120 15285354029453006750", "12559415 135 17988645160137607104", "12841400 136 16272207518082271027", "13177829 20 9511464416118951090", "13811026 1 15697999630549112978", "14294032 229 18189049794500662181", "14919807 6 18130784517370910505", "14931854 50 17846505837311734366", "15064981 194 17024050313549014304", "15183329 4 18411980264918850459", "15188451 53 15770063830822015074", "15230672 131 17704065210046144887", "15276724 80 17603576418007698876", "15320295 40 15626223511377210226", "15326923 82 13039177104803900339", "15347590 135 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value fval { 1347297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3467, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 42, 10, 100, 54, 57, 27, 80, 40, 99, 76, 83, 81, 49, 94, 59, 98, 97, 101, 18, 67, 2, 4, 79, 16, 92, 90, 63, 69, 15, 33, 89, 61, 46, 68, 38, 13, 93, 9, 31, 29, 88, 77, 28, 45, 65, 70, 62, 72, 35, 44, 104, 11, 48, 39, 75, 73, 22, 66, 41, 64, 21, 50, 14, 19, 17, 26, 51, 56, 103, 87, 85, 24, 20, 60, 43, 6, 7, 32, 55, 5, 58, 3, 47, 52, 53, 102, 96, 36, 8, 86, 84, 78, 37, 91, 25, 71, 34, 23, 95, 12, 82, 74, 105 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.34", "10 0.37", "11 0.37", "12 0.3", "13 0.3", "14 0.1", "15 0.57", "16 -0.14", "17 0.06", "18 -0.15", "19 0.18", "2 -0.34", "20 -0.14", "21 -0.15", "22 0.14", "23 -0.15", "24 0.3", "25 0.14", "26 0.46", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.14", "31 -0.15", "32 -0.15", "33 1.16", "4 -0.57", "44 0.15", "47 0.15", "5 -0.02", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.84", "7 -0.66", "8 -0.57", "9 -0.41" } }, { 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 { 82, 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 4 acceptor", "1 6 cation", "3 8 9 26 cation", "5 5 8 9 24 26 rings", "6 14 16 18 20 21 23 rings", "6 27 28 29 30 31 32 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 33, 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 3 } } }