PC-Compounds ::= { { id { id cid 17103581 }, 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 }, element { s, s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 15, 17, 17, 17, 18, 20, 20, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 13, 14, 21, 16, 27, 19, 28, 18, 31, 16, 19, 22, 13, 21, 35, 21, 22, 37, 12, 14, 15, 13, 16, 19, 32, 33, 34, 18, 22, 23, 20, 24, 26, 25, 36, 25, 38, 39, 40, 41, 42, 29, 43, 44, 30, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, 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, 53, 54, 55 }, conformers { { x { { -29044, 10, -4 }, { -4542, 10, -4 }, { -3249, 10, -4 }, { -56369, 10, -4 }, { 45672, 10, -4 }, { -19301, 10, -4 }, { -65519, 10, -4 }, { 21042, 10, -4 }, { -3963, 10, -4 }, { 16069, 10, -4 }, { -37448, 10, -4 }, { -23219, 10, -4 }, { -17386, 10, -4 }, { -41947, 10, -4 }, { -46377, 10, -4 }, { -15476, 10, -4 }, { 38774, 10, -4 }, { 48834, 10, -4 }, { -55348, 10, -4 }, { 6216, 10, -3 }, { 2164, 10, -4 }, { 24793, 10, -4 }, { 42038, 10, -4 }, { 65423, 10, -4 }, { 55361, 10, -4 }, { 73073, 10, -4 }, { 4968, 10, -4 }, { -69538, 10, -4 }, { 13787, 10, -4 }, { -68448, 10, -4 }, { 43016, 10, -4 }, { -41508, 10, -4 }, { -55171, 10, -4 }, { -49749, 10, -4 }, { 2354, 10, -4 }, { 34322, 10, -4 }, { 20487, 10, -4 }, { 75755, 10, -4 }, { 57903, 10, -4 }, { 71445, 10, -4 }, { 82813, 10, -4 }, { 73649, 10, -4 }, { 11171, 10, -4 }, { -1005, 10, -4 }, { -74945, 10, -4 }, { -74878, 10, -4 }, { 19654, 10, -4 }, { 7771, 10, -4 }, { 20635, 10, -4 }, { -78351, 10, -4 }, { -62886, 10, -4 }, { -6295, 10, -3 }, { 514, 10, -2 }, { 3388, 10, -3 }, { 41556, 10, -4 } }, y { { -11277, 10, -4 }, { -24647, 10, -4 }, { 24542, 10, -4 }, { -18753, 10, -4 }, { 10717, 10, -4 }, { 36667, 10, -4 }, { 2256, 10, -4 }, { 3896, 10, -4 }, { -2665, 10, -4 }, { -14124, 10, -4 }, { 12987, 10, -4 }, { 13731, 10, -4 }, { 126, 10, -3 }, { -27, 10, -4 }, { 24843, 10, -4 }, { 25889, 10, -4 }, { -10076, 10, -4 }, { -1595, 10, -4 }, { -4961, 10, -4 }, { -5699, 10, -4 }, { -13293, 10, -4 }, { -6011, 10, -4 }, { -22659, 10, -4 }, { -18283, 10, -4 }, { -26762, 10, -4 }, { 3231, 10, -4 }, { 3625, 10, -3 }, { -24379, 10, -4 }, { 3684, 10, -3 }, { -3947, 10, -3 }, { 1157, 10, -3 }, { 3361, 10, -3 }, { 23079, 10, -4 }, { 27435, 10, -4 }, { 4622, 10, -4 }, { -29369, 10, -4 }, { -21886, 10, -4 }, { -2163, 10, -3 }, { -36557, 10, -4 }, { 13584, 10, -4 }, { 215, 10, -4 }, { 2868, 10, -4 }, { 3529, 10, -3 }, { 4536, 10, -3 }, { -20753, 10, -4 }, { -2133, 10, -3 }, { 27659, 10, -4 }, { 37765, 10, -4 }, { 4535, 10, -3 }, { -44106, 10, -4 }, { -43214, 10, -4 }, { -42646, 10, -4 }, { 7696, 10, -4 }, { 6093, 10, -4 }, { 22101, 10, -4 } }, z { { 206, 10, -4 }, { -16529, 10, -4 }, { 7575, 10, -4 }, { 59, 10, -4 }, { -5515, 10, -4 }, { -3422, 10, -4 }, { 771, 10, -4 }, { 10197, 10, -4 }, { 401, 10, -4 }, { -3937, 10, -4 }, { 1021, 10, -4 }, { 996, 10, -4 }, { 572, 10, -4 }, { 614, 10, -4 }, { 1436, 10, -4 }, { 1364, 10, -4 }, { 407, 10, -3 }, { -561, 10, -4 }, { 5, 10, -2 }, { -136, 10, -4 }, { -6119, 10, -4 }, { 3726, 10, -4 }, { 9128, 10, -4 }, { 4921, 10, -4 }, { 9552, 10, -4 }, { -505, 10, -3 }, { 829, 10, -3 }, { -73, 10, -4 }, { -4, 10, -1 }, { -565, 10, -4 }, { -19493, 10, -4 }, { 5791, 10, -4 }, { 7702, 10, -4 }, { -8651, 10, -4 }, { 3603, 10, -4 }, { 12821, 10, -4 }, { -8816, 10, -4 }, { 5301, 10, -4 }, { 13496, 10, -4 }, { -1874, 10, -4 }, { -1041, 10, -4 }, { -15971, 10, -4 }, { 17259, 10, -4 }, { 9442, 10, -4 }, { -8884, 10, -4 }, { 8991, 10, -4 }, { -5007, 10, -4 }, { -13099, 10, -4 }, { -3465, 10, -4 }, { -678, 10, -4 }, { 8093, 10, -4 }, { -9486, 10, -4 }, { -2536, 10, -3 }, { -21999, 10, -4 }, { -2205, 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 "0104FADD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1010944, 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 { 45715, 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 { "10050765 1 18411134784229207897", "10411042 1 18338796827779059411", "10595046 47 18334295328026790890", "11578080 2 13325748228422379897", "11646440 116 16559029389621504354", "11756154 67 18411982494012287975", "11963148 33 18412819183670338775", "12107183 9 17253422410869384626", "12166972 35 18040437689591670140", "12236239 1 18261112929208860386", "12522641 126 17971477548684742365", "12596602 18 18041278764653110722", "13690498 29 18187076266181580485", "13782708 43 17917986183328773751", "14341114 176 18188778232550206394", "14394314 77 18411143498364722416", "15685185 35 17752502108155239972", "1577012 14 18261676982926717772", "15927050 60 17622724632064638724", "17492 89 18194401092044485082", "18336668 15 18260269641870764052", "19319366 153 18187642518627788202", "19611394 137 18263936586406739467", "20721686 56 18264489653391940585", "21223535 225 15285633236259743989", "23522609 53 18194714577275465321", "23559900 14 18338789118160068377", "3004659 81 18186800245422926240", "329604 57 18409451362758576520", "335352 9 18411131421649019197", "350125 39 18340765949408207568", "3633792 109 17313096445825040175", "4073 2 17676778634390496786", "439807 62 18335139778399854273", "469060 322 18200327519198419889", "6700243 42 17985857876475550740" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60049, 10, -2 }, { 186, 10, -1 }, { 447, 10, -2 }, { 103, 10, -2 }, { 1, 10, -2 }, { 207, 10, -2 }, { 34, 10, -2 }, { -1437, 10, -2 }, { -72, 10, -2 }, { 407, 10, -2 }, { -18, 10, -2 }, { -106, 10, -2 }, { -14, 10, -2 }, { -161, 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 { 1235474, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3486, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 8, 6, 17, 11, 14, 10, 3, 7, 16, 15, 4, 12, 2, 5, 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 -0.08", "10 -0.49", "11 -0.18", "12 -0.09", "13 0.1", "14 -0.05", "15 0.18", "16 0.81", "17 0.09", "18 0.08", "19 0.81", "2 -0.38", "20 -0.14", "21 0.5", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 0.28", "28 0.28", "3 -0.43", "31 0.28", "35 0.37", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.43", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.49" } }, { 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 { 12, 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 10 donor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 11 12 13 14 rings", "6 17 18 20 23 24 25 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 14 } } }