PC-Compounds ::= { { id { id cid 44202702 }, 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 }, element { s, s, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 5, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 32, 32, 33, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 41, 41, 41 }, aid2 { 6, 7, 11, 29, 29, 33, 15, 21, 20, 23, 63, 34, 40, 41, 16, 18, 20, 17, 25, 28, 34, 65, 34, 35, 68, 15, 16, 19, 42, 17, 43, 44, 45, 46, 47, 23, 24, 48, 49, 50, 51, 22, 22, 27, 26, 52, 53, 54, 55, 56, 57, 58, 59, 28, 60, 30, 61, 30, 31, 62, 32, 64, 33, 66, 67, 36, 37, 38, 69, 39, 70, 40, 71, 40, 72, 73, 74, 75 }, order { double, double, single, single, single, single, single, single, double, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 15, top 16, bottom 19, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 17, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 10, top 24, bottom 23, below 48, parity counterclockwise, 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 }, conformers { { x { { -33249, 10, -4 }, { -62475, 10, -4 }, { -24751, 10, -4 }, { -11133, 10, -4 }, { -49633, 10, -4 }, { -22567, 10, -4 }, { -35518, 10, -4 }, { 38243, 10, -4 }, { 102759, 10, -4 }, { -24222, 10, -4 }, { -31555, 10, -4 }, { 30356, 10, -4 }, { 53093, 10, -4 }, { -36831, 10, -4 }, { -30024, 10, -4 }, { -26899, 10, -4 }, { -39469, 10, -4 }, { -31717, 10, -4 }, { -49635, 10, -4 }, { -14, 10, -1 }, { -11185, 10, -4 }, { -5695, 10, -4 }, { -38916, 10, -4 }, { -22344, 10, -4 }, { -30589, 10, -4 }, { 8206, 10, -4 }, { -2865, 10, -4 }, { 165, 10, -2 }, { -48329, 10, -4 }, { 10974, 10, -4 }, { -51164, 10, -4 }, { -65135, 10, -4 }, { -72446, 10, -4 }, { 40396, 10, -4 }, { 65717, 10, -4 }, { 77382, 10, -4 }, { 66501, 10, -4 }, { 89828, 10, -4 }, { 78948, 10, -4 }, { 90612, 10, -4 }, { 102829, 10, -4 }, { -39824, 10, -4 }, { -22049, 10, -4 }, { -30643, 10, -4 }, { -17351, 10, -4 }, { -46273, 10, -4 }, { -45708, 10, -4 }, { -39234, 10, -4 }, { -5351, 10, -3 }, { -57511, 10, -4 }, { -48061, 10, -4 }, { -43173, 10, -4 }, { -32339, 10, -4 }, { -15259, 10, -4 }, { -16552, 10, -4 }, { -28125, 10, -4 }, { -23988, 10, -4 }, { -40448, 10, -4 }, { -26224, 10, -4 }, { 12559, 10, -4 }, { -7014, 10, -4 }, { 16717, 10, -4 }, { -53983, 10, -4 }, { -43599, 10, -4 }, { 33648, 10, -4 }, { -69597, 10, -4 }, { -83164, 10, -4 }, { 53353, 10, -4 }, { 76911, 10, -4 }, { 57945, 10, -4 }, { 9888, 10, -3 }, { 78846, 10, -4 }, { 97994, 10, -4 }, { 98535, 10, -4 }, { 113303, 10, -4 } }, y { { -31257, 10, -4 }, { -32129, 10, -4 }, { 5633, 10, -4 }, { 39432, 10, -4 }, { 56965, 10, -4 }, { -41073, 10, -4 }, { -22718, 10, -4 }, { -9932, 10, -4 }, { -16909, 10, -4 }, { 34851, 10, -4 }, { -21572, 10, -4 }, { 12119, 10, -4 }, { 8132, 10, -4 }, { 15303, 10, -4 }, { 273, 10, -3 }, { 27125, 10, -4 }, { -9188, 10, -4 }, { 47296, 10, -4 }, { 19292, 10, -4 }, { 32199, 10, -4 }, { 7309, 10, -4 }, { 20126, 10, -4 }, { 47622, 10, -4 }, { 59209, 10, -4 }, { -28725, 10, -4 }, { 21723, 10, -4 }, { -3922, 10, -4 }, { 10516, 10, -4 }, { -40014, 10, -4 }, { -2289, 10, -4 }, { -52059, 10, -4 }, { -54853, 10, -4 }, { -44837, 10, -4 }, { 2145, 10, -4 }, { 1762, 10, -4 }, { 9411, 10, -4 }, { -12161, 10, -4 }, { 3136, 10, -4 }, { -18436, 10, -4 }, { -10787, 10, -4 }, { -31174, 10, -4 }, { 12645, 10, -4 }, { -115, 10, -4 }, { 34038, 10, -4 }, { 23429, 10, -4 }, { -984, 10, -3 }, { -7849, 10, -4 }, { 47973, 10, -4 }, { 28869, 10, -4 }, { 11869, 10, -4 }, { 19851, 10, -4 }, { 37921, 10, -4 }, { 50704, 10, -4 }, { 60344, 10, -4 }, { 58466, 10, -4 }, { 68507, 10, -4 }, { -37398, 10, -4 }, { -31975, 10, -4 }, { -2209, 10, -3 }, { 31691, 10, -4 }, { -13943, 10, -4 }, { -11434, 10, -4 }, { 5689, 10, -3 }, { -58566, 10, -4 }, { 2174, 10, -3 }, { -63754, 10, -4 }, { -44372, 10, -4 }, { 18296, 10, -4 }, { 20268, 10, -4 }, { -1876, 10, -3 }, { 9145, 10, -4 }, { -29281, 10, -4 }, { -3503, 10, -3 }, { -35417, 10, -4 }, { -34346, 10, -4 } }, z { { -6908, 10, -4 }, { -9373, 10, -4 }, { -3264, 10, -4 }, { -13952, 10, -4 }, { -9582, 10, -4 }, { -7298, 10, -4 }, { -18423, 10, -4 }, { -804, 10, -4 }, { 1266, 10, -4 }, { 4824, 10, -4 }, { 733, 10, -3 }, { -1504, 10, -4 }, { -744, 10, -4 }, { 15666, 10, -4 }, { 9771, 10, -4 }, { 1709, 10, -3 }, { 8296, 10, -4 }, { 328, 10, -3 }, { 8284, 10, -4 }, { -4396, 10, -4 }, { -2596, 10, -4 }, { -2812, 10, -4 }, { -10185, 10, -4 }, { 4782, 10, -4 }, { 2036, 10, -3 }, { -2512, 10, -4 }, { -2209, 10, -4 }, { -1882, 10, -4 }, { -3811, 10, -4 }, { -1761, 10, -4 }, { 224, 10, -3 }, { 2311, 10, -4 }, { -3688, 10, -4 }, { -994, 10, -4 }, { -233, 10, -4 }, { -49, 10, -4 }, { 89, 10, -4 }, { 453, 10, -4 }, { 591, 10, -4 }, { 773, 10, -4 }, { 1572, 10, -4 }, { 25906, 10, -4 }, { 16817, 10, -4 }, { 24743, 10, -4 }, { 21014, 10, -4 }, { 16871, 10, -4 }, { -591, 10, -4 }, { 11235, 10, -4 }, { 1188, 10, -3 }, { 9984, 10, -4 }, { -2508, 10, -4 }, { -12824, 10, -4 }, { -18372, 10, -4 }, { -3466, 10, -4 }, { 14056, 10, -4 }, { 5264, 10, -4 }, { 19471, 10, -4 }, { 23793, 10, -4 }, { 27891, 10, -4 }, { -2787, 10, -4 }, { -2299, 10, -4 }, { -1399, 10, -4 }, { -18279, 10, -4 }, { 6432, 10, -4 }, { -164, 10, -3 }, { 6549, 10, -4 }, { -5003, 10, -4 }, { -952, 10, -4 }, { -295, 10, -4 }, { -24, 10, -4 }, { 594, 10, -4 }, { 82, 10, -3 }, { 10612, 10, -4 }, { -7567, 10, -4 }, { 1951, 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 "02A27ACE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 137654, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66045, 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 { "10100884 174 18263078967954480066", "10411042 1 18266741470881054935", "11297750 10 18200867512604787736", "12106331 60 18339630231122152410", "12539745 222 17988650705146114546", "12539747 164 18334579053039149091", "12758862 56 18119800563729484251", "13248334 5 17473824404151011613", "13782708 43 18202281429714782810", "14068700 675 18263925599805607573", "14344974 204 18413113870794263142", "15264996 163 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-2 }, { 8807, 10, -2 }, { 435, 10, -2 }, { 22, 10, -2 }, { -3319, 10, -2 }, { 31, 10, -2 }, { -2437, 10, -2 }, { -111, 10, -2 }, { -18, 10, -1 }, { 15, 10, -2 }, { -85, 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 { 1650933, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4491, 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 { 2, 70, 44, 45, 65, 69, 37, 41, 27, 12, 20, 66, 47, 59, 8, 5, 54, 58, 25, 23, 63, 30, 55, 26, 67, 71, 9, 13, 7, 38, 51, 11, 50, 34, 40, 36, 15, 57, 18, 42, 64, 53, 33, 28, 48, 72, 24, 32, 46, 10, 22, 56, 60, 73, 21, 17, 14, 16, 61, 1, 29, 43, 52, 31, 62, 6, 68, 4, 3, 19, 49, 35, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 1.5", "10 -0.66", "11 -0.85", "12 -0.55", "13 -0.55", "15 0.28", "16 0.3", "17 0.36", "18 0.3", "2 -0.08", "20 0.54", "21 0.08", "22 0.09", "23 0.28", "25 0.36", "26 -0.15", "27 -0.15", "28 0.12", "29 -0.02", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.11", "34 0.69", "35 0.12", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 0.08", "41 0.28", "5 -0.68", "6 -0.65", "60 0.15", "61 0.15", "62 0.15", "63 0.4", "64 0.15", "65 0.37", "66 0.15", "67 0.15", "68 0.37", "69 0.15", "7 -0.65", "70 0.15", "71 0.15", "72 0.15", "8 -0.57", "9 -0.36" } }, { 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 { "13", "1 12 donor", "1 13 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 2 29 31 32 33 rings", "6 21 22 26 27 28 30 rings", "6 35 36 37 38 39 40 rings" } } }, count { heavy-atom 41, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }