PC-Compounds ::= { { id { id cid 3947 }, 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 }, element { cl, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 24, 5, 6, 7, 13, 18, 23, 10, 31, 32, 11, 14, 12, 15, 9, 11, 33, 34, 12, 35, 36, 13, 37, 38, 16, 17, 39, 40, 19, 41, 20, 42, 21, 43, 22, 44, 24, 45, 46, 21, 47, 22, 48, 49, 50, 51, 52, 53, 25, 26, 27, 28, 54, 29, 55, 30, 56, 30, 57 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -83737, 10, -4 }, { -25523, 10, -4 }, { 26652, 10, -4 }, { -6896, 10, -4 }, { 21675, 10, -4 }, { 3714, 10, -3 }, { 21147, 10, -4 }, { 32699, 10, -4 }, { 18043, 10, -4 }, { 15438, 10, -4 }, { 40282, 10, -4 }, { 1686, 10, -3 }, { 3911, 10, -4 }, { 45488, 10, -4 }, { 19706, 10, -4 }, { 51464, 10, -4 }, { 11327, 10, -4 }, { -17176, 10, -4 }, { 56343, 10, -4 }, { 14224, 10, -4 }, { 59377, 10, -4 }, { 10019, 10, -4 }, { -12775, 10, -4 }, { -279, 10, -2 }, { -41877, 10, -4 }, { -43797, 10, -4 }, { -52286, 10, -4 }, { -56855, 10, -4 }, { -65343, 10, -4 }, { -67629, 10, -4 }, { 29536, 10, -4 }, { 13843, 10, -4 }, { 38113, 10, -4 }, { 32949, 10, -4 }, { 12678, 10, -4 }, { 13211, 10, -4 }, { 12261, 10, -4 }, { 22872, 10, -4 }, { 775, 10, -3 }, { 24, 10, -3 }, { 44084, 10, -4 }, { 23156, 10, -4 }, { 54005, 10, -4 }, { 7994, 10, -4 }, { -21532, 10, -4 }, { -12896, 10, -4 }, { 62453, 10, -4 }, { 13311, 10, -4 }, { 67838, 10, -4 }, { 575, 10, -3 }, { -21307, 10, -4 }, { -16164, 10, -4 }, { -5667, 10, -4 }, { -3559, 10, -3 }, { -50649, 10, -4 }, { -58487, 10, -4 }, { -73642, 10, -4 } }, y { { 7588, 10, -4 }, { -10006, 10, -4 }, { -62, 10, -3 }, { 10171, 10, -4 }, { 5596, 10, -4 }, { 6009, 10, -4 }, { -13439, 10, -4 }, { -5145, 10, -4 }, { -7544, 10, -4 }, { 19237, 10, -4 }, { 3835, 10, -4 }, { -17169, 10, -4 }, { 18944, 10, -4 }, { 15104, 10, -4 }, { -22887, 10, -4 }, { 10371, 10, -4 }, { -29905, 10, -4 }, { 9143, 10, -4 }, { 21608, 10, -4 }, { -35521, 10, -4 }, { 19195, 10, -4 }, { -3903, 10, -3 }, { 15014, 10, -4 }, { -57, 10, -3 }, { 1476, 10, -4 }, { 7249, 10, -4 }, { -2499, 10, -4 }, { 9154, 10, -4 }, { -593, 10, -4 }, { 5234, 10, -4 }, { 6299, 10, -4 }, { -376, 10, -4 }, { -14666, 10, -4 }, { -51, 10, -3 }, { 1742, 10, -4 }, { -1184, 10, -3 }, { 23773, 10, -4 }, { 26281, 10, -4 }, { 15849, 10, -4 }, { 29206, 10, -4 }, { 17209, 10, -4 }, { -20634, 10, -4 }, { 8595, 10, -4 }, { -32792, 10, -4 }, { 19, 10, -1 }, { 5128, 10, -4 }, { 2841, 10, -3 }, { -42602, 10, -4 }, { 24105, 10, -4 }, { -48842, 10, -4 }, { 9105, 10, -4 }, { 25413, 10, -4 }, { 14379, 10, -4 }, { 10215, 10, -4 }, { -6994, 10, -4 }, { 1367, 10, -3 }, { -3683, 10, -4 } }, z { { 14181, 10, -4 }, { -12657, 10, -4 }, { -724, 10, -3 }, { -10932, 10, -4 }, { -19617, 10, -4 }, { -287, 10, -4 }, { -4649, 10, -4 }, { 22896, 10, -4 }, { 19662, 10, -4 }, { -16687, 10, -4 }, { 13351, 10, -4 }, { 8199, 10, -4 }, { -6603, 10, -4 }, { -7323, 10, -4 }, { -15042, 10, -4 }, { 19108, 10, -4 }, { 10424, 10, -4 }, { -558, 10, -4 }, { -1402, 10, -4 }, { -12757, 10, -4 }, { 11857, 10, -4 }, { -5, 10, -4 }, { -23436, 10, -4 }, { -5145, 10, -4 }, { -304, 10, -4 }, { 12035, 10, -4 }, { -8376, 10, -4 }, { 16555, 10, -4 }, { -3856, 10, -4 }, { 8609, 10, -4 }, { -27226, 10, -4 }, { -24454, 10, -4 }, { 23698, 10, -4 }, { 32854, 10, -4 }, { 17616, 10, -4 }, { 28532, 10, -4 }, { -26147, 10, -4 }, { -12814, 10, -4 }, { 3132, 10, -4 }, { -521, 10, -3 }, { -17889, 10, -4 }, { -25116, 10, -4 }, { 29547, 10, -4 }, { 20364, 10, -4 }, { 1453, 10, -4 }, { 8698, 10, -4 }, { -726, 10, -3 }, { -2094, 10, -3 }, { 16556, 10, -4 }, { 1836, 10, -4 }, { -2689, 10, -3 }, { -22601, 10, -4 }, { -31732, 10, -4 }, { 18483, 10, -4 }, { -18122, 10, -4 }, { 26307, 10, -4 }, { -10161, 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 "00000F6B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1122779, 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 { 35537, 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 { "10076449 9 18263365794903072034", "10165383 225 18272371992997455056", "10674148 151 17846782936555475384", "10816530 23 17912084160283938948", "11421498 54 18130510742853843760", "11720765 8 10591756610912491802", "11828532 37 9511162080781892305", "12166972 35 11241971482030195679", "12422481 6 18113888343160079014", "12596602 18 17775288261951958443", "12778500 126 17274548598488058379", "13533116 47 18059018272718821667", "13540713 4 17971183729744981437", "13751561 76 17822585918609723098", "13835254 42 18269843008727186985", "14251751 18 14707206621790754265", "14294032 229 18055642952047004163", "14347329 18 14620526575407310139", "144659 39 17822295737918633643", "14840074 17 18187639245271416708", "14863182 85 18261401026851361110", "14931854 50 12247410033063227760", "15183329 4 13614249191317388097", "15297060 5 18270961353532731394", "15322687 12 13901904531488451532", "15419008 42 17605820423420930751", "16992610 120 18265063595480631652", "19301679 30 17967824804355541509", "1979834 28 18261116253144399447", "20465049 17 13686295815829753692", "20511986 3 18131064918906159669", "21033648 29 14907887285116413057", "21315763 178 18342175570976271277", "21623969 137 17530682113090942057", "221357 26 10952055541425413307", "22224240 67 18340199786697955392", "22956985 138 17607515835844179154", "25222932 49 17168147892185493971", "27425 322 17273961609892962032", "3004659 81 13695879099343377675", "3680242 22 17968090932364005850", "394071 54 18335148579125453913", "427121 178 18272646862050668462", "4340502 62 18411421721675454797", "460360 51 17314795097011540613", "5104073 3 17822847559939143353", "58260988 647 17773896207607556750" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60342, 10, -2 }, { 1647, 10, -2 }, { 315, 10, -2 }, { 216, 10, -2 }, { 3085, 10, -2 }, { 371, 10, -2 }, { 15, 10, -2 }, { -982, 10, -2 }, { 863, 10, -2 }, { -409, 10, -2 }, { -75, 10, -2 }, { -88, 10, -2 }, { -28, 10, -2 }, { -29, 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 { 1292757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3326, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 107, 134, 48, 116, 61, 31, 62, 5, 131, 28, 151, 7, 17, 81, 83, 23, 21, 145, 157, 152, 80, 141, 49, 92, 126, 163, 140, 91, 93, 24, 74, 41, 68, 142, 90, 115, 127, 46, 99, 132, 100, 113, 55, 60, 162, 27, 19, 139, 101, 25, 118, 156, 133, 12, 85, 138, 56, 76, 14, 73, 143, 59, 9, 86, 29, 106, 155, 32, 63, 120, 160, 44, 10, 130, 112, 50, 97, 95, 144, 79, 87, 89, 135, 40, 77, 148, 124, 36, 146, 20, 43, 154, 153, 94, 104, 72, 136, 15, 58, 54, 103, 42, 11, 52, 119, 65, 122, 4, 98, 159, 51, 30, 150, 137, 8, 147, 69, 129, 16, 13, 35, 149, 71, 105, 123, 3, 88, 111, 53, 108, 34, 121, 26, 82, 57, 161, 109, 128, 22, 117, 45, 66, 67, 37, 75, 110, 39, 18, 125, 96, 47, 1, 114, 102, 158, 33, 64, 70, 38, 78, 6, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "11 -0.14", "12 -0.14", "13 0.27", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.33", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.27", "24 0.42", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.18", "4 -0.81", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.37", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.1", "7 0.1", "8 0.14", "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 { 76, 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 2 acceptor", "1 3 cation", "1 4 cation", "6 25 26 27 28 29 30 rings", "6 6 11 14 16 19 21 rings", "6 7 12 15 17 20 22 rings", "7 3 6 7 8 9 11 12 rings" } } }, count { heavy-atom 30, 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 } } }