PC-Compounds ::= { { id { id cid 10219 }, 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 { 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, 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, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 29, 29, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 32, 27, 33, 30, 34, 31, 35, 9, 11, 13, 16, 22, 52, 8, 10, 12, 36, 11, 14, 37, 10, 15, 38, 39, 40, 41, 42, 16, 43, 44, 17, 45, 46, 20, 47, 48, 18, 21, 19, 49, 18, 50, 51, 23, 24, 28, 53, 54, 55, 26, 56, 25, 57, 58, 27, 59, 25, 29, 60, 61, 27, 30, 62, 31, 63, 31, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, order { 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, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 10, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 14, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 10, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 19, bottom 12, below 49, 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 { { 38868, 10, -4 }, { 62789, 10, -4 }, { -53354, 10, -4 }, { -70716, 10, -4 }, { 27162, 10, -4 }, { -16933, 10, -4 }, { -428, 10, -4 }, { 36, 10, -2 }, { 24263, 10, -4 }, { 9792, 10, -4 }, { 18276, 10, -4 }, { -14475, 10, -4 }, { 41208, 10, -4 }, { -5349, 10, -4 }, { 34419, 10, -4 }, { -18586, 10, -4 }, { 50012, 10, -4 }, { 46805, 10, -4 }, { -32584, 10, -4 }, { -1845, 10, -4 }, { 32096, 10, -4 }, { -22034, 10, -4 }, { 56175, 10, -4 }, { -41316, 10, -4 }, { -37171, 10, -4 }, { 4153, 10, -3 }, { 5353, 10, -3 }, { -36802, 10, -4 }, { -54148, 10, -4 }, { -49551, 10, -4 }, { -58242, 10, -4 }, { 42926, 10, -4 }, { 61844, 10, -4 }, { -50571, 10, -4 }, { -81188, 10, -4 }, { 47, 10, -4 }, { 2644, 10, -4 }, { 24947, 10, -4 }, { 7478, 10, -4 }, { 9024, 10, -4 }, { 21223, 10, -4 }, { 19527, 10, -4 }, { -14644, 10, -4 }, { -21899, 10, -4 }, { 431, 10, -2 }, { 43927, 10, -4 }, { -15843, 10, -4 }, { -4604, 10, -4 }, { -12001, 10, -4 }, { 48658, 10, -4 }, { 60511, 10, -4 }, { -21888, 10, -4 }, { 757, 10, -3 }, { -1217, 10, -4 }, { -9597, 10, -4 }, { 22934, 10, -4 }, { -19586, 10, -4 }, { -17147, 10, -4 }, { 65618, 10, -4 }, { -42007, 10, -4 }, { -40692, 10, -4 }, { -30149, 10, -4 }, { -6094, 10, -3 }, { 40185, 10, -4 }, { 53771, 10, -4 }, { 37806, 10, -4 }, { 69869, 10, -4 }, { 52239, 10, -4 }, { 6307, 10, -3 }, { -55693, 10, -4 }, { -54251, 10, -4 }, { -39787, 10, -4 }, { -90482, 10, -4 }, { -79106, 10, -4 }, { -82443, 10, -4 } }, y { { -34617, 10, -4 }, { -28525, 10, -4 }, { -9109, 10, -4 }, { -1705, 10, -3 }, { 24946, 10, -4 }, { 5049, 10, -4 }, { 1922, 10, -3 }, { 32534, 10, -4 }, { 12481, 10, -4 }, { 8238, 10, -4 }, { 35868, 10, -4 }, { 1464, 10, -3 }, { 28831, 10, -4 }, { 4418, 10, -3 }, { 1392, 10, -4 }, { 1986, 10, -4 }, { 18533, 10, -4 }, { 4447, 10, -4 }, { -2856, 10, -4 }, { 56877, 10, -4 }, { -11843, 10, -4 }, { -5773, 10, -4 }, { -5715, 10, -4 }, { -7316, 10, -4 }, { -6758, 10, -4 }, { -21874, 10, -4 }, { -18829, 10, -4 }, { -3754, 10, -4 }, { -11921, 10, -4 }, { -8466, 10, -4 }, { -12483, 10, -4 }, { -38226, 10, -4 }, { -35488, 10, -4 }, { -21237, 10, -4 }, { -7382, 10, -4 }, { 20965, 10, -4 }, { 31311, 10, -4 }, { 14539, 10, -4 }, { -747, 10, -4 }, { 5529, 10, -4 }, { 4482, 10, -3 }, { 38101, 10, -4 }, { 12943, 10, -4 }, { 22447, 10, -4 }, { 38587, 10, -4 }, { 29697, 10, -4 }, { 41999, 10, -4 }, { 45895, 10, -4 }, { -6375, 10, -4 }, { 19267, 10, -4 }, { 20795, 10, -4 }, { 13677, 10, -4 }, { 61242, 10, -4 }, { 55182, 10, -4 }, { 64426, 10, -4 }, { -14517, 10, -4 }, { -3753, 10, -4 }, { -15239, 10, -4 }, { -3332, 10, -4 }, { 1932, 10, -4 }, { -15728, 10, -4 }, { -877, 10, -4 }, { -15137, 10, -4 }, { -48676, 10, -4 }, { -37233, 10, -4 }, { -3202, 10, -3 }, { -42905, 10, -4 }, { -40679, 10, -4 }, { -28557, 10, -4 }, { -29669, 10, -4 }, { -20223, 10, -4 }, { -23087, 10, -4 }, { -12555, 10, -4 }, { 68, 10, -4 }, { -2472, 10, -4 } }, z { { 6659, 10, -4 }, { -6078, 10, -4 }, { -2577, 10, -3 }, { -5604, 10, -4 }, { -3848, 10, -4 }, { 2174, 10, -3 }, { 3785, 10, -4 }, { -2879, 10, -4 }, { 3652, 10, -4 }, { 323, 10, -4 }, { 301, 10, -4 }, { -225, 10, -4 }, { -2315, 10, -4 }, { 1454, 10, -4 }, { 862, 10, -4 }, { 7402, 10, -4 }, { -9349, 10, -4 }, { -5122, 10, -4 }, { 3861, 10, -4 }, { -6031, 10, -4 }, { 4966, 10, -4 }, { 30092, 10, -4 }, { -7545, 10, -4 }, { 13989, 10, -4 }, { 28467, 10, -4 }, { 2633, 10, -4 }, { -3696, 10, -4 }, { -9504, 10, -4 }, { 10691, 10, -4 }, { -12701, 10, -4 }, { -261, 10, -3 }, { 19845, 10, -4 }, { -18492, 10, -4 }, { -32737, 10, -4 }, { -6217, 10, -4 }, { 14614, 10, -4 }, { -13768, 10, -4 }, { 14439, 10, -4 }, { 6066, 10, -4 }, { -10298, 10, -4 }, { -5273, 10, -4 }, { 10981, 10, -4 }, { -11054, 10, -4 }, { 1763, 10, -4 }, { -696, 10, -3 }, { 829, 10, -3 }, { -716, 10, -4 }, { 12257, 10, -4 }, { 4799, 10, -4 }, { -20214, 10, -4 }, { -7131, 10, -4 }, { 24008, 10, -4 }, { -2577, 10, -4 }, { -16828, 10, -4 }, { -4315, 10, -4 }, { 10158, 10, -4 }, { 40575, 10, -4 }, { 27466, 10, -4 }, { -12392, 10, -4 }, { 33107, 10, -4 }, { 33702, 10, -4 }, { -17601, 10, -4 }, { 18556, 10, -4 }, { 21534, 10, -4 }, { 20949, 10, -4 }, { 27266, 10, -4 }, { -18879, 10, -4 }, { -19275, 10, -4 }, { -26876, 10, -4 }, { -27997, 10, -4 }, { -42983, 10, -4 }, { -33058, 10, -4 }, { -875, 10, -3 }, { -13961, 10, -4 }, { 3485, 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 "000027EB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1314143, 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 { 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 { "10319926 262 14979688679912662675", "10622 236 18271803497486809147", "11135609 149 18266715000802853453", "11135926 11 18119548749912599956", "117089 54 18056211167968032166", "11991303 11 17755585936468367389", "12107183 9 18197794219356080177", "12166972 35 18059291071655749361", "12342043 65 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"ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1465176, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3817, 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 "2010.05.05" }, value ivec { 1, 4, 3, 2 } } } } }, 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 -0.36", "11 0.27", "13 0.27", "15 -0.14", "16 0.41", "17 0.14", "18 -0.14", "19 -0.14", "2 -0.36", "21 -0.15", "22 0.27", "23 -0.15", "24 -0.14", "25 0.14", "26 0.08", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.08", "32 0.28", "33 0.28", "34 0.28", "35 0.28", "4 -0.36", "5 -0.81", "52 0.36", "56 0.15", "59 0.15", "6 -0.9", "62 0.15", "63 0.15", "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 { 9, 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 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "6 15 18 21 23 26 27 rings", "6 19 24 28 29 30 31 rings", "6 5 7 8 9 10 11 rings", "6 5 9 13 15 17 18 rings", "6 6 16 19 22 24 25 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }