PC-Compounds ::= { { id { id cid 9809656 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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, 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, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 36, 36 }, aid2 { 19, 22, 18, 21, 59, 28, 66, 29, 28, 35, 15, 18, 20, 24, 26, 34, 29, 30, 32, 31, 35, 65, 36, 37, 37, 69, 70, 37, 71, 72, 16, 17, 38, 18, 21, 39, 19, 23, 40, 20, 28, 27, 41, 25, 26, 42, 43, 44, 45, 25, 29, 46, 47, 48, 49, 50, 51, 52, 53, 31, 54, 55, 33, 56, 33, 57, 58, 60, 61, 62, 63, 64, 36, 67, 68 }, order { single, single, double, single, single, single, single, double, double, double, single, 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, 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 } }, stereo { tetrahedral { center 15, above 8, top 16, bottom 17, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 21, bottom 18, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 15, top 23, bottom 19, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 16, bottom 27, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 25, bottom 26, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 9, top 25, bottom 29, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 11, top 33, bottom 30, below 56, 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 }, conformers { { x { { -25452, 10, -4 }, { -50495, 10, -4 }, { -22355, 10, -4 }, { -35019, 10, -4 }, { 7095, 10, -4 }, { -43777, 10, -4 }, { 49372, 10, -4 }, { -30094, 10, -4 }, { -562, 10, -4 }, { 25666, 10, -4 }, { 40377, 10, -4 }, { 40917, 10, -4 }, { 39598, 10, -4 }, { 29851, 10, -4 }, { -23219, 10, -4 }, { -34332, 10, -4 }, { -21729, 10, -4 }, { -4033, 10, -3 }, { -26382, 10, -4 }, { -31206, 10, -4 }, { -31371, 10, -4 }, { -14751, 10, -4 }, { -29234, 10, -4 }, { 808, 10, -3 }, { -94, 10, -3 }, { -11598, 10, -4 }, { -25121, 10, -4 }, { -37404, 10, -4 }, { 13454, 10, -4 }, { 33712, 10, -4 }, { 4455, 10, -3 }, { 32167, 10, -4 }, { 4631, 10, -3 }, { 6486, 10, -4 }, { 43197, 10, -4 }, { 37633, 10, -4 }, { 36906, 10, -4 }, { -13326, 10, -4 }, { -41098, 10, -4 }, { -11064, 10, -4 }, { -40587, 10, -4 }, { -19576, 10, -4 }, { -40073, 10, -4 }, { -26296, 10, -4 }, { -2711, 10, -3 }, { 1606, 10, -3 }, { 268, 10, -3 }, { -662, 10, -4 }, { -20143, 10, -4 }, { -8332, 10, -4 }, { -15592, 10, -4 }, { -22974, 10, -4 }, { -31743, 10, -4 }, { 2754, 10, -3 }, { 38093, 10, -4 }, { 53823, 10, -4 }, { 2665, 10, -3 }, { 31916, 10, -4 }, { -20753, 10, -4 }, { 50797, 10, -4 }, { 52632, 10, -4 }, { 14521, 10, -4 }, { -341, 10, -4 }, { 10867, 10, -4 }, { 34734, 10, -4 }, { -39052, 10, -4 }, { 42177, 10, -4 }, { 26776, 10, -4 }, { 36544, 10, -4 }, { 44736, 10, -4 }, { 27027, 10, -4 }, { 27217, 10, -4 } }, y { { 26102, 10, -4 }, { -23429, 10, -4 }, { -4338, 10, -3 }, { -4266, 10, -4 }, { 35416, 10, -4 }, { 15365, 10, -4 }, { -889, 10, -3 }, { -12131, 10, -4 }, { 4574, 10, -3 }, { 25206, 10, -4 }, { -194, 10, -3 }, { -34077, 10, -4 }, { -55637, 10, -4 }, { -51855, 10, -4 }, { -13823, 10, -4 }, { -24286, 10, -4 }, { 59, 10, -3 }, { -20751, 10, -4 }, { 8948, 10, -4 }, { 1076, 10, -4 }, { -38942, 10, -4 }, { 2856, 10, -3 }, { 3294, 10, -4 }, { 33913, 10, -4 }, { 22365, 10, -4 }, { 43303, 10, -4 }, { -41566, 10, -4 }, { 5082, 10, -4 }, { 31668, 10, -4 }, { 20553, 10, -4 }, { 11842, 10, -4 }, { 2223, 10, -3 }, { 18061, 10, -4 }, { 58149, 10, -4 }, { -11259, 10, -4 }, { -24876, 10, -4 }, { -46356, 10, -4 }, { -18391, 10, -4 }, { -20876, 10, -4 }, { 2555, 10, -4 }, { -44803, 10, -4 }, { 24478, 10, -4 }, { 2462, 10, -4 }, { -3905, 10, -4 }, { 13339, 10, -4 }, { 35373, 10, -4 }, { 18772, 10, -4 }, { 1376, 10, -3 }, { 49899, 10, -4 }, { 44815, 10, -4 }, { -36254, 10, -4 }, { -52227, 10, -4 }, { -38312, 10, -4 }, { 15258, 10, -4 }, { 29425, 10, -4 }, { 12268, 10, -4 }, { 14043, 10, -4 }, { 30934, 10, -4 }, { -5286, 10, -3 }, { 11337, 10, -4 }, { 26992, 10, -4 }, { 59826, 10, -4 }, { 66678, 10, -4 }, { 58202, 10, -4 }, { -4763, 10, -4 }, { -1888, 10, -4 }, { -28134, 10, -4 }, { -23935, 10, -4 }, { -65271, 10, -4 }, { -53089, 10, -4 }, { -46403, 10, -4 }, { -61651, 10, -4 } }, z { { -291, 10, -3 }, { 6891, 10, -4 }, { -4685, 10, -4 }, { 28643, 10, -4 }, { -18478, 10, -4 }, { 20835, 10, -4 }, { 15001, 10, -4 }, { 3365, 10, -4 }, { 4563, 10, -4 }, { -9275, 10, -4 }, { -524, 10, -3 }, { 12052, 10, -4 }, { 20536, 10, -4 }, { 284, 10, -4 }, { -9601, 10, -4 }, { -12888, 10, -4 }, { -14918, 10, -4 }, { 891, 10, -4 }, { -312, 10, -3 }, { 6592, 10, -4 }, { -14836, 10, -4 }, { 1171, 10, -3 }, { -27855, 10, -4 }, { 5153, 10, -4 }, { 9615, 10, -4 }, { 13895, 10, -4 }, { -28499, 10, -4 }, { 1918, 10, -3 }, { -8612, 10, -4 }, { 2012, 10, -4 }, { -4292, 10, -4 }, { -21953, 10, -4 }, { -18134, 10, -4 }, { 7476, 10, -4 }, { 4651, 10, -4 }, { 1199, 10, -4 }, { 10754, 10, -4 }, { -8128, 10, -4 }, { -2086, 10, -3 }, { -16644, 10, -4 }, { -13913, 10, -4 }, { 20614, 10, -4 }, { -26491, 10, -4 }, { -35567, 10, -4 }, { -31659, 10, -4 }, { 12509, 10, -4 }, { 19346, 10, -4 }, { 2872, 10, -4 }, { 12034, 10, -4 }, { 24274, 10, -4 }, { -29517, 10, -4 }, { -29777, 10, -4 }, { -36581, 10, -4 }, { 9327, 10, -4 }, { 6721, 10, -4 }, { 1519, 10, -4 }, { -26704, 10, -4 }, { -28579, 10, -4 }, { -6136, 10, -4 }, { -25508, 10, -4 }, { -17338, 10, -4 }, { 222, 10, -4 }, { 6675, 10, -4 }, { 17521, 10, -4 }, { -13205, 10, -4 }, { 37264, 10, -4 }, { -8231, 10, -4 }, { 0, 10, 0 }, { 19692, 10, -4 }, { 28902, 10, -4 }, { -7783, 10, -4 }, { 327, 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 "0095AEF800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1147637, 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 { 81309, 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 { "10928967 22 18340778138293038148", "114674 6 17404857541234708508", "13165053 137 16822751364011752947", "15160629 124 17033294698273967539", "15320291 9 18336818694027818386", "15403338 16 18268717280396483399", "16628084 112 18120932811661014349", "16728300 4 18191321398787682673", "17809404 112 18123436549607679588", "19315092 285 17481694678164107839", "20764821 26 18047480194875189210", "20775530 9 18335693983820862676", "229767 44 17546156407923024562", "3729539 64 18337655470036927879", "4017518 198 17188115800924617668", "437795 96 16392958813996945130", "463206 1 18266468791812665848", "50080093 196 18337668728148303026", "66674814 147 17832417975350453344", "86090 222 16681741802083927431" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69521, 10, -2 }, { 1051, 10, -2 }, { 906, 10, -2 }, { 24, 10, -1 }, { 352, 10, -2 }, { 577, 10, -2 }, { 49, 10, -2 }, { 873, 10, -2 }, { -41, 10, -2 }, { 622, 10, -2 }, { -268, 10, -2 }, { -129, 10, -2 }, { 62, 10, -2 }, { -549, 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 { 1453944, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 398, 10, 0 } } } } }, 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 { 3, 55, 107, 123, 50, 6, 120, 112, 30, 59, 87, 16, 33, 93, 121, 101, 1, 51, 78, 24, 109, 81, 34, 60, 85, 2, 105, 72, 104, 116, 62, 52, 68, 86, 108, 9, 89, 43, 8, 80, 61, 99, 122, 74, 75, 15, 41, 106, 12, 46, 96, 56, 110, 77, 76, 44, 84, 70, 64, 65, 7, 79, 103, 98, 20, 102, 38, 49, 83, 35, 31, 94, 115, 48, 71, 42, 95, 54, 22, 21, 69, 118, 37, 97, 23, 66, 17, 124, 57, 32, 63, 91, 117, 40, 90, 92, 18, 36, 113, 29, 25, 53, 4, 10, 114, 45, 14, 28, 88, 26, 47, 11, 58, 100, 19, 39, 111, 67, 82, 13, 73, 119, 5, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.33", "10 -0.66", "11 -0.73", "12 -0.7", "13 -0.85", "14 -0.85", "15 0.22", "16 0.05", "17 0.14", "18 0.58", "19 -0.04", "2 -0.57", "20 0.12", "21 0.28", "22 0.23", "24 0.33", "26 0.27", "28 0.71", "29 0.57", "3 -0.68", "30 0.3", "31 0.3", "32 0.3", "34 0.27", "35 0.57", "36 0.31", "37 0.55", "4 -0.65", "5 -0.57", "59 0.4", "6 -0.57", "65 0.37", "66 0.5", "69 0.4", "7 -0.57", "70 0.4", "71 0.4", "72 0.4", "8 -0.39", "9 -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 { 124, 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 { "16", "1 11 donor", "1 13 donor", "1 14 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "3 4 6 28 anion", "4 12 13 14 37 cation", "5 10 30 31 32 33 rings", "5 9 22 24 25 26 rings", "7 8 15 16 17 18 19 20 rings" } } }, count { heavy-atom 37, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }