PC-Compounds ::= { { id { id cid 10994362 }, 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 }, element { o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 14, 21, 16, 28, 17, 31, 23, 32, 29, 34, 30, 66, 31, 11, 18, 24, 10, 11, 14, 15, 12, 16, 35, 13, 36, 17, 18, 23, 16, 20, 37, 19, 38, 21, 22, 39, 40, 19, 41, 42, 43, 44, 45, 22, 25, 46, 47, 26, 48, 49, 27, 50, 51, 29, 52, 30, 53, 54, 55, 56, 57, 58, 59, 30, 33, 60, 61, 62, 63, 64, 65, 67, 68, 69 }, order { single, single, single, single, single, single, single, single, 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, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 9, bottom 13, below 36, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 17, bottom 18, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 20, bottom 16, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 19, bottom 9, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 22, bottom 21, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 10, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 12, bottom 19, below 41, 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 }, conformers { { x { { -5591, 10, -4 }, { 2295, 10, -4 }, { -4279, 10, -3 }, { -28967, 10, -4 }, { 61005, 10, -4 }, { 59528, 10, -4 }, { -54072, 10, -4 }, { -9479, 10, -4 }, { -1893, 10, -4 }, { -6671, 10, -4 }, { 2034, 10, -4 }, { -20306, 10, -4 }, { 11824, 10, -4 }, { -1211, 10, -3 }, { 10366, 10, -4 }, { 5386, 10, -4 }, { -30616, 10, -4 }, { -17548, 10, -4 }, { -2554, 10, -3 }, { 24789, 10, -4 }, { 8205, 10, -4 }, { 23974, 10, -4 }, { -26685, 10, -4 }, { -5826, 10, -4 }, { 37246, 10, -4 }, { 3575, 10, -3 }, { -18166, 10, -4 }, { 13892, 10, -4 }, { 48906, 10, -4 }, { 48162, 10, -4 }, { -52377, 10, -4 }, { -34873, 10, -4 }, { -60764, 10, -4 }, { 60912, 10, -4 }, { -8044, 10, -4 }, { 7139, 10, -4 }, { 13639, 10, -4 }, { -1392, 10, -3 }, { 9481, 10, -4 }, { 12183, 10, -4 }, { -33035, 10, -4 }, { -12689, 10, -4 }, { -27222, 10, -4 }, { -32165, 10, -4 }, { -25194, 10, -4 }, { 1016, 10, -3 }, { 14431, 10, -4 }, { -36224, 10, -4 }, { -20387, 10, -4 }, { 624, 10, -4 }, { 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17095, 10, -4 }, { 3991, 10, -4 }, { -11301, 10, -4 }, { 14884, 10, -4 }, { -21132, 10, -4 }, { -15457, 10, -4 }, { 13605, 10, -4 }, { -4379, 10, -4 }, { 21409, 10, -4 }, { 12575, 10, -4 }, { -25069, 10, -4 }, { -17316, 10, -4 }, { -37428, 10, -4 }, { -32615, 10, -4 }, { 23463, 10, -4 }, { 29947, 10, -4 }, { 13565, 10, -4 }, { -3564, 10, -4 }, { 15451, 10, -4 }, { -25215, 10, -4 }, { 16597, 10, -4 }, { -1014, 10, -4 }, { 7649, 10, -4 }, { 34645, 10, -4 }, { 45962, 10, -4 }, { 32815, 10, -4 }, { 26018, 10, -4 }, { 3154, 10, -3 }, { 37695, 10, -4 }, { -591, 10, -4 }, { -12298, 10, -4 }, { -1807, 10, -3 }, { -12304, 10, -4 }, { 19789, 10, -4 }, { 25612, 10, -4 }, { 15133, 10, -4 } }, z { { -891, 10, -4 }, { -4946, 10, -4 }, { 2569, 10, -4 }, { -23143, 10, -4 }, { 4447, 10, -4 }, { -11502, 10, -4 }, { -7801, 10, -4 }, { 18292, 10, -4 }, { -3899, 10, -4 }, { -10007, 10, -4 }, { 10325, 10, -4 }, { -298, 10, -3 }, { 5938, 10, -4 }, { -5604, 10, -4 }, { -10107, 10, -4 }, { -6824, 10, -4 }, { -4385, 10, -4 }, { 12008, 10, -4 }, { 646, 10, -4 }, { 1728, 10, -4 }, { -5019, 10, -4 }, { -6338, 10, -4 }, { -9561, 10, -4 }, { 31967, 10, -4 }, { 5298, 10, -4 }, { -10764, 10, -4 }, { 40496, 10, -4 }, { -1927, 10, -4 }, { 892, 10, -4 }, { -7124, 10, -4 }, { 1624, 10, -4 }, { -30108, 10, -4 }, { 14045, 10, -4 }, { 12657, 10, -4 }, { -20847, 10, -4 }, { 15968, 10, -4 }, { 14167, 10, -4 }, { -16351, 10, -4 }, { -21059, 10, -4 }, { -15453, 10, -4 }, { -15042, 10, -4 }, { 13146, 10, -4 }, { 17068, 10, -4 }, { -2078, 10, -4 }, { 11585, 10, -4 }, { -12913, 10, -4 }, { 3632, 10, -4 }, { -4695, 10, -4 }, { -8732, 10, -4 }, { 32366, 10, -4 }, { 36504, 10, -4 }, { 11448, 10, -4 }, { -17053, 10, -4 }, { 38111, 10, -4 }, { 39494, 10, -4 }, { 51053, 10, -4 }, { 8619, 10, -4 }, { -3783, 10, -4 }, { -8365, 10, -4 }, { -40511, 10, -4 }, { -25714, 10, -4 }, { -29896, 10, -4 }, { 15131, 10, -4 }, { 22746, 10, -4 }, { 13287, 10, -4 }, { -8061, 10, -4 }, { 14539, 10, -4 }, { 7524, 10, -4 }, { 22414, 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 "00A7C2BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1537217, 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 { 62565, 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 18339376201455539854", "10290309 65 18411413986920188902", "10863032 1 18118959200846432407", "1100329 8 18268148849563969694", "11112241 14 16269933822825952266", "11578080 2 18120940508247144349", "11582403 64 17460574949316591476", "12035758 1 18338234967829563722", 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"58260988 393 17313103017393515341" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65364, 10, -2 }, { 1109, 10, -2 }, { 311, 10, -2 }, { 239, 10, -2 }, { 636, 10, -2 }, { 67, 10, -2 }, { 194, 10, -2 }, { -184, 10, -2 }, { -1, 10, -2 }, { -3, 10, -1 }, { -158, 10, -2 }, { -248, 10, -2 }, { 16, 10, -1 }, { 236, 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 { 1440777, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3498, 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 "2010.07.16" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.56", "11 0.27", "13 0.14", "14 0.28", "15 0.14", "16 0.28", "17 0.28", "18 0.27", "2 -0.56", "20 -0.14", "21 0.28", "22 -0.14", "23 0.28", "24 0.27", "25 -0.15", "26 -0.15", "28 0.28", "29 0.08", "3 -0.43", "30 0.08", "31 0.66", "32 0.28", "33 0.06", "34 0.28", "4 -0.56", "5 -0.36", "52 0.15", "53 0.15", "6 -0.53", "66 0.45", "7 -0.57", "8 -0.81" } }, { 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 { 84, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 cation", "5 1 9 14 15 21 rings", "6 20 22 25 26 29 30 rings", "6 9 10 12 14 17 19 rings", "8 8 9 10 11 12 13 16 18 rings", "8 9 10 11 13 15 16 20 22 rings" } } }, count { heavy-atom 34, atom-chiral 9, atom-chiral-def 8, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }