PC-Compounds ::= { { id { id cid 44422462 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, element { o, o, o, o, 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, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 39, 39, 40, 41, 41, 42, 42, 43, 43, 44, 45, 46, 47, 47, 47, 48, 48, 49, 49, 49 }, aid2 { 17, 71, 19, 72, 20, 33, 22, 35, 25, 36, 29, 37, 31, 38, 38, 45, 46, 15, 27, 32, 40, 45, 46, 14, 15, 16, 22, 20, 21, 50, 17, 51, 18, 23, 52, 19, 20, 19, 25, 53, 26, 54, 27, 28, 31, 30, 55, 24, 56, 57, 25, 29, 58, 59, 29, 60, 61, 62, 63, 30, 64, 65, 66, 67, 68, 69, 70, 34, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 39, 40, 41, 42, 43, 90, 44, 91, 44, 92, 93, 47, 48, 48, 49, 94, 95, 96, 97, 98, 99 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 16, below 22, parity any, type tetrahedral }, tetrahedral { center 14, above 13, top 20, bottom 21, below 50, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 13, bottom 17, below 51, parity any, type tetrahedral }, tetrahedral { center 16, above 13, top 18, bottom 23, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 15, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 16, top 19, bottom 25, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 17, bottom 18, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 14, bottom 17, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 14, top 28, bottom 27, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 4, top 30, bottom 13, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 23, top 25, bottom 29, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 5, top 24, bottom 18, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 6, top 26, bottom 24, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 47, above 45, top 48, bottom 49, below 94, parity clockwise, type tetrahedral } }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, conformers { { x { { -30077, 10, -4 }, { -45748, 10, -4 }, { -23819, 10, -4 }, { -12875, 10, -4 }, { -65316, 10, -4 }, { -73252, 10, -4 }, { 23275, 10, -4 }, { 35184, 10, -4 }, { 43796, 10, -4 }, { 77326, 10, -4 }, { -5485, 10, -4 }, { 59886, 10, -4 }, { -17627, 10, -4 }, { -15237, 10, -4 }, { -17107, 10, -4 }, { -31524, 10, -4 }, { -29479, 10, -4 }, { -41277, 10, -4 }, { -42873, 10, -4 }, { -26516, 10, -4 }, { 1047, 10, -4 }, { -6778, 10, -4 }, { -4035, 10, -3 }, { -54894, 10, -4 }, { -54071, 10, -4 }, { -55062, 10, -4 }, { 661, 10, -4 }, { 6396, 10, -4 }, { -59035, 10, -4 }, { 1798, 10, -4 }, { 12068, 10, -4 }, { -5074, 10, -4 }, { -26162, 10, -4 }, { 9233, 10, -4 }, { -3648, 10, -4 }, { -76112, 10, -4 }, { -77015, 10, -4 }, { 3455, 10, -3 }, { 45929, 10, -4 }, { 58016, 10, -4 }, { 44345, 10, -4 }, { 68519, 10, -4 }, { 54849, 10, -4 }, { 66936, 10, -4 }, { 52227, 10, -4 }, { 69603, 10, -4 }, { 55969, 10, -4 }, { 69419, 10, -4 }, { 45378, 10, -4 }, { -16857, 10, -4 }, { -18609, 10, -4 }, { -29293, 10, -4 }, { -38106, 10, -4 }, { -35257, 10, -4 }, { -523, 10, -4 }, { -3745, 10, -3 }, { -39554, 10, -4 }, { -61883, 10, -4 }, { -52323, 10, -4 }, { -53446, 10, -4 }, { -6372, 10, -3 }, { 1046, 10, -3 }, { -4995, 10, -4 }, { 17237, 10, -4 }, { 1974, 10, -4 }, { -54537, 10, -4 }, { -4149, 10, -4 }, { 10712, 10, -4 }, { 15424, 10, -4 }, { 9111, 10, -4 }, { -36598, 10, -4 }, { -3791, 10, -3 }, { -10492, 10, -4 }, { -9658, 10, -4 }, { -23717, 10, -4 }, { -36702, 10, -4 }, { -19774, 10, -4 }, { 15609, 10, -4 }, { 13611, 10, -4 }, { 9389, 10, -4 }, { -8915, 10, -4 }, { 57, 10, -4 }, { 4703, 10, -4 }, { -84462, 10, -4 }, { -73228, 10, -4 }, { -79414, 10, -4 }, { -87909, 10, -4 }, { -72729, 10, -4 }, { -74102, 10, -4 }, { 35032, 10, -4 }, { 77984, 10, -4 }, { 53618, 10, -4 }, { 75111, 10, -4 }, { 56963, 10, -4 }, { 77659, 10, -4 }, { 70716, 10, -4 }, { 44245, 10, -4 }, { 48001, 10, -4 }, { 35612, 10, -4 } }, y { { -28307, 10, -4 }, { -16031, 10, -4 }, { -21469, 10, -4 }, { 32586, 10, -4 }, { 8616, 10, -4 }, { 1779, 10, -4 }, { -6378, 10, -4 }, { 2995, 10, -4 }, { 13438, 10, -4 }, { 9023, 10, -4 }, { -16696, 10, -4 }, { 6817, 10, -4 }, { 7594, 10, -4 }, { -7, 10, -4 }, { -7267, 10, -4 }, { 1416, 10, -3 }, { -14164, 10, -4 }, { 6172, 10, -4 }, { -8355, 10, -4 }, { -10544, 10, -4 }, { -4109, 10, -4 }, { 19548, 10, -4 }, { 19361, 10, -4 }, { 15509, 10, -4 }, { 14525, 10, -4 }, { -10352, 10, -4 }, { -18497, 10, -4 }, { 456, 10, -3 }, { 1968, 10, -4 }, { 19029, 10, -4 }, { 919, 10, -4 }, { -28417, 10, -4 }, { -18217, 10, -4 }, { -32835, 10, -4 }, { 42538, 10, -4 }, { 17824, 10, -4 }, { -7205, 10, -4 }, { -4617, 10, -4 }, { -13047, 10, -4 }, { -7385, 10, -4 }, { -26905, 10, -4 }, { -15581, 10, -4 }, { -35101, 10, -4 }, { -2944, 10, -3 }, { 15688, 10, -4 }, { 13379, 10, -4 }, { 29696, 10, -4 }, { 27866, 10, -4 }, { 35334, 10, -4 }, { 5979, 10, -4 }, { -5281, 10, -4 }, { 22847, 10, -4 }, { 6335, 10, -4 }, { -5608, 10, -4 }, { 19652, 10, -4 }, { 15801, 10, -4 }, { 30302, 10, -4 }, { 23312, 10, -4 }, { 24444, 10, -4 }, { -18918, 10, -4 }, { -1349, 10, -3 }, { -23296, 10, -4 }, { -25218, 10, -4 }, { 4245, 10, -4 }, { 2253, 10, -4 }, { 1341, 10, -4 }, { 23793, 10, -4 }, { 25357, 10, -4 }, { 11272, 10, -4 }, { -468, 10, -4 }, { -31712, 10, -4 }, { -15809, 10, -4 }, { -36907, 10, -4 }, { -26147, 10, -4 }, { -27007, 10, -4 }, { -15763, 10, -4 }, { -9956, 10, -4 }, { -24476, 10, -4 }, { -37765, 10, -4 }, { -4017, 10, -3 }, { 52128, 10, -4 }, { 40718, 10, -4 }, { 43465, 10, -4 }, { 12597, 10, -4 }, { 26236, 10, -4 }, { 2144, 10, -3 }, { -692, 10, -3 }, { -4165, 10, -4 }, { -17477, 10, -4 }, { -3148, 10, -3 }, { -11313, 10, -4 }, { -45892, 10, -4 }, { -35822, 10, -4 }, { 3607, 10, -3 }, { 29569, 10, -4 }, { 3432, 10, -3 }, { 29205, 10, -4 }, { 45493, 10, -4 }, { 35712, 10, -4 } }, z { { -443, 10, -3 }, { -20612, 10, -4 }, { 20203, 10, -4 }, { 121, 10, -3 }, { -18321, 10, -4 }, { 10891, 10, -4 }, { 568, 10, -4 }, { -16773, 10, -4 }, { 17301, 10, -4 }, { -14643, 10, -4 }, { -8701, 10, -4 }, { 1239, 10, -4 }, { -1652, 10, -4 }, { 10954, 10, -4 }, { -10078, 10, -4 }, { -4813, 10, -4 }, { -3035, 10, -4 }, { -13545, 10, -4 }, { -8666, 10, -4 }, { 11658, 10, -4 }, { 9021, 10, -4 }, { 923, 10, -4 }, { 6771, 10, -4 }, { 3036, 10, -4 }, { -12187, 10, -4 }, { 745, 10, -4 }, { 4722, 10, -4 }, { 20077, 10, -4 }, { 9153, 10, -4 }, { 15067, 10, -4 }, { -2614, 10, -4 }, { -17197, 10, -4 }, { 33871, 10, -4 }, { -19769, 10, -4 }, { -2764, 10, -4 }, { -19636, 10, -4 }, { 21183, 10, -4 }, { -7244, 10, -4 }, { -2784, 10, -4 }, { 1268, 10, -4 }, { -2703, 10, -4 }, { 5398, 10, -4 }, { 1429, 10, -4 }, { 5479, 10, -4 }, { 8716, 10, -4 }, { -6213, 10, -4 }, { 4562, 10, -4 }, { -2243, 10, -4 }, { -4821, 10, -4 }, { 20005, 10, -4 }, { -20741, 10, -4 }, { -11195, 10, -4 }, { -24056, 10, -4 }, { 15773, 10, -4 }, { -8031, 10, -4 }, { 16672, 10, -4 }, { 7144, 10, -4 }, { 6245, 10, -4 }, { -16606, 10, -4 }, { 7406, 10, -4 }, { -5268, 10, -4 }, { 4393, 10, -4 }, { 11087, 10, -4 }, { 21557, 10, -4 }, { 29839, 10, -4 }, { 19132, 10, -4 }, { 22986, 10, -4 }, { 14141, 10, -4 }, { -1806, 10, -4 }, { -13065, 10, -4 }, { 1918, 10, -4 }, { -26359, 10, -4 }, { -12935, 10, -4 }, { -26894, 10, -4 }, { 39898, 10, -4 }, { 35511, 10, -4 }, { 3711, 10, -3 }, { -22815, 10, -4 }, { -11051, 10, -4 }, { -27908, 10, -4 }, { -2851, 10, -4 }, { -12904, 10, -4 }, { 4218, 10, -4 }, { -2438, 10, -3 }, { -26015, 10, -4 }, { -986, 10, -3 }, { 2211, 10, -3 }, { 30786, 10, -4 }, { 18817, 10, -4 }, { -5842, 10, -4 }, { 8617, 10, -4 }, { 1488, 10, -4 }, { 8702, 10, -4 }, { 1341, 10, -3 }, { 4772, 10, -4 }, { -10975, 10, -4 }, { -13827, 10, -4 }, { -7947, 10, -4 }, { 129, 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 "02A5D53E00000010" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 4074952, 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 { 92553, 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 { "11007060 377 17894911824382574579", "11135926 11 17988640745116980959", "12107698 1 18337668608326132978", "13560911 43 18338232645091085194", "13782708 43 16773219829669165071", "13811026 1 18260545610667070088", "13911987 19 17917714616835879246", "14068700 675 16271912819011876169", "14295345 954 18335984182065795796", "14394314 77 18342179994012292909", "14856354 85 13045956702639217515", "15001296 14 18411413991341639462", "15064986 266 18263658285573643568", "15082195 135 18114475526332360988", "15183329 4 17918272051861589668", "15276724 80 18411980226217094252", "15361156 5 18260834812991501518", "16112460 7 18131361794881278320", "16628084 112 18339079289981336136", "20511986 3 18201708605362568262", "21033648 29 18265608961452405208", "21814621 53 17894915104898890163", "23559900 14 18412539904164344160", "24771750 20 17681567157373794836", "3383291 50 17240491338104259803", "4073 2 18040439932129230842", "4098825 35 18409449206352541826", "4144715 1 18114471148784311410", "6086070 43 17274822518928538768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 93974, 10, -2 }, { 2061, 10, -2 }, { 414, 10, -2 }, { 195, 10, -2 }, { 75, 10, -1 }, { 93, 10, -2 }, { 63, 10, -2 }, { 377, 10, -2 }, { -15, 10, -1 }, { 504, 10, -2 }, { -58, 10, -2 }, { -268, 10, -2 }, { -8, 10, -1 }, { 101, 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 { 2063177, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 5015, 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 "2012.01.18" }, value ivec { 16, 25, 22, 19, 24, 20, 18, 23, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.68", "10 -0.57", "11 -0.81", "12 -0.24", "15 0.27", "17 0.28", "19 0.28", "2 -0.68", "20 0.28", "22 0.28", "25 0.28", "27 0.27", "29 0.28", "3 -0.56", "31 0.28", "32 0.27", "33 0.28", "35 0.28", "36 0.28", "37 0.28", "38 0.63", "39 0.09", "4 -0.56", "40 0.12", "41 -0.15", "42 -0.15", "43 -0.15", "44 -0.15", "45 0.57", "46 0.57", "47 0.06", "48 0.06", "5 -0.56", "6 -0.56", "7 -0.43", "71 0.4", "72 0.4", "8 -0.57", "9 -0.57", "90 0.15", "91 0.15", "92 0.15", "93 0.15" } }, { 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 { 126, 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 { "18", "1 1 acceptor", "1 1 donor", "1 10 acceptor", "1 11 cation", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "5 12 45 46 47 48 rings", "6 13 14 21 22 28 30 rings", "6 39 40 41 42 43 44 rings", "8 11 13 14 15 17 20 21 27 rings", "8 13 14 15 16 17 18 19 20 rings", "8 16 18 19 23 24 25 26 29 rings" } } }, count { heavy-atom 49, atom-chiral 14, atom-chiral-def 11, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }