PC-Compound ::= { id { id cid 9852211 }, 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 { cl, cl, s, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 37, 37, 39, 39, 39, 41, 41, 41, 42, 42, 42 }, aid2 { 36, 38, 20, 22, 25, 41, 29, 33, 42, 40, 75, 40, 21, 22, 22, 29, 58, 24, 26, 32, 13, 14, 18, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 17, 50, 51, 52, 53, 19, 54, 55, 20, 56, 57, 21, 23, 25, 27, 29, 30, 34, 28, 31, 33, 59, 30, 35, 60, 37, 39, 40, 61, 62, 36, 36, 63, 38, 64, 38, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, double, single, single, single, single, double, 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, double, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 { { -59364, 10, -4 }, { 9346, 10, -3 }, { -7633, 10, -4 }, { -27472, 10, -4 }, { 22396, 10, -4 }, { -48582, 10, -4 }, { 47485, 10, -4 }, { 52563, 10, -4 }, { -518, 10, -3 }, { 15157, 10, -4 }, { 48409, 10, -4 }, { -54421, 10, -4 }, { -64621, 10, -4 }, { -5955, 10, -3 }, { -78364, 10, -4 }, { -73303, 10, -4 }, { -83391, 10, -4 }, { -40909, 10, -4 }, { -35097, 10, -4 }, { -21665, 10, -4 }, { -18656, 10, -4 }, { 158, 10, -3 }, { -28468, 10, -4 }, { 38818, 10, -4 }, { -32612, 10, -4 }, { 6015, 10, -3 }, { -33906, 10, -4 }, { 57459, 10, -4 }, { 24934, 10, -4 }, { 43708, 10, -4 }, { 72816, 10, -4 }, { 46655, 10, -4 }, { -43451, 10, -4 }, { -42158, 10, -4 }, { 67907, 10, -4 }, { -47577, 10, -4 }, { 83022, 10, -4 }, { 80629, 10, -4 }, { 75994, 10, -4 }, { 49294, 10, -4 }, { -15806, 10, -4 }, { -60254, 10, -4 }, { -53101, 10, -4 }, { -61537, 10, -4 }, { -65496, 10, -4 }, { -60148, 10, -4 }, { -52491, 10, -4 }, { -85524, 10, -4 }, { -77816, 10, -4 }, { -72455, 10, -4 }, { -76913, 10, -4 }, { -85315, 10, -4 }, { -92933, 10, -4 }, { -41955, 10, -4 }, { -33952, 10, -4 }, { -41662, 10, -4 }, { -34205, 10, -4 }, { 18189, 10, -4 }, { -30738, 10, -4 }, { 38416, 10, -4 }, { 5278, 10, -3 }, { 36398, 10, -4 }, { -45328, 10, -4 }, { 66025, 10, -4 }, { 93006, 10, -4 }, { 86805, 10, -4 }, { 73179, 10, -4 }, { 71446, 10, -4 }, { -7898, 10, -4 }, { -18286, 10, -4 }, { -12131, 10, -4 }, { -63458, 10, -4 }, { -5801, 10, -3 }, { -68395, 10, -4 }, { 4913, 10, -3 } }, y { { -44762, 10, -4 }, { 32785, 10, -4 }, { 21146, 10, -4 }, { -16106, 10, -4 }, { -1326, 10, -3 }, { -28101, 10, -4 }, { -37686, 10, -4 }, { -27735, 10, -4 }, { -4284, 10, -4 }, { 8628, 10, -4 }, { -2408, 10, -4 }, { 29566, 10, -4 }, { 19872, 10, -4 }, { 35198, 10, -4 }, { 26355, 10, -4 }, { 41654, 10, -4 }, { 32017, 10, -4 }, { 22695, 10, -4 }, { 1816, 10, -3 }, { 11556, 10, -4 }, { -1532, 10, -4 }, { 6922, 10, -4 }, { -11973, 10, -4 }, { 356, 10, -3 }, { -1896, 10, -3 }, { 461, 10, -3 }, { -15134, 10, -4 }, { 15256, 10, -4 }, { -1347, 10, -4 }, { 14378, 10, -4 }, { 2372, 10, -4 }, { -14257, 10, -4 }, { -25244, 10, -4 }, { -2907, 10, -3 }, { 24114, 10, -4 }, { -32213, 10, -4 }, { 1129, 10, -3 }, { 21998, 10, -4 }, { -8919, 10, -4 }, { -26923, 10, -4 }, { -23279, 10, -4 }, { -20938, 10, -4 }, { 38, 10, -1 }, { 16589, 10, -4 }, { 10885, 10, -4 }, { 27169, 10, -4 }, { 42631, 10, -4 }, { 18981, 10, -4 }, { 34403, 10, -4 }, { 50588, 10, -4 }, { 44994, 10, -4 }, { 23784, 10, -4 }, { 37171, 10, -4 }, { 14149, 10, -4 }, { 2966, 10, -3 }, { 10975, 10, -4 }, { 26721, 10, -4 }, { 18272, 10, -4 }, { -9772, 10, -4 }, { 21078, 10, -4 }, { -13641, 10, -4 }, { -14389, 10, -4 }, { -34451, 10, -4 }, { 32462, 10, -4 }, { 9879, 10, -4 }, { -9583, 10, -4 }, { -18577, 10, -4 }, { -733, 10, -3 }, { -22555, 10, -4 }, { -33791, 10, -4 }, { -18944, 10, -4 }, { -24736, 10, -4 }, { -10267, 10, -4 }, { -22386, 10, -4 }, { -46121, 10, -4 } }, z { { -882, 10, -4 }, { -6437, 10, -4 }, { -7777, 10, -4 }, { -27834, 10, -4 }, { -715, 10, -4 }, { 21699, 10, -4 }, { 1417, 10, -3 }, { -5652, 10, -4 }, { -3834, 10, -4 }, { -4459, 10, -4 }, { 5611, 10, -4 }, { 2412, 10, -4 }, { -3711, 10, -4 }, { 15735, 10, -4 }, { -521, 10, -3 }, { 14205, 10, -4 }, { 8034, 10, -4 }, { 4304, 10, -4 }, { -9075, 10, -4 }, { -7248, 10, -4 }, { -5098, 10, -4 }, { -5077, 10, -4 }, { -4173, 10, -4 }, { -1695, 10, -4 }, { -15528, 10, -4 }, { 4053, 10, -4 }, { 8291, 10, -4 }, { -4576, 10, -4 }, { -2337, 10, -4 }, { -8131, 10, -4 }, { 9565, 10, -4 }, { 13764, 10, -4 }, { 9396, 10, -4 }, { -14423, 10, -4 }, { -7884, 10, -4 }, { -1962, 10, -4 }, { 6144, 10, -4 }, { -2446, 10, -4 }, { 18813, 10, -4 }, { 6093, 10, -4 }, { -31791, 10, -4 }, { 25666, 10, -4 }, { -4508, 10, -4 }, { -13681, 10, -4 }, { 2529, 10, -4 }, { 23196, 10, -4 }, { 19628, 10, -4 }, { -9011, 10, -4 }, { -12645, 10, -4 }, { 7896, 10, -4 }, { 23998, 10, -4 }, { 15023, 10, -4 }, { 646, 10, -3 }, { 11104, 10, -4 }, { 9162, 10, -4 }, { -14074, 10, -4 }, { -15885, 10, -4 }, { -5503, 10, -4 }, { 17215, 10, -4 }, { -1477, 10, -3 }, { 22709, 10, -4 }, { 17565, 10, -4 }, { -23328, 10, -4 }, { -14583, 10, -4 }, { 10251, 10, -4 }, { 20562, 10, -4 }, { 14578, 10, -4 }, { 28631, 10, -4 }, { -24268, 10, -4 }, { -33563, 10, -4 }, { -41132, 10, -4 }, { 35405, 10, -4 }, { 26645, 10, -4 }, { 18499, 10, -4 }, { 9442, 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 "0096553300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 109254, 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 { 66126, 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 { "10462385 53 15502370140969013673", "11007060 377 18041550348894794581", "13540713 5 18115601490183886237", "14118638 360 18410006676328873382", "14294032 229 18059012908209892886", "14394314 77 18335421292374915732", "15064986 266 18260835921204054578", "15131766 46 15432892061428957485", "19301679 30 18337963389175784943", "19315958 150 18336267838390468553", "4073 2 18333450950146152850", "44802255 64 17561083631495655479", "4938544 92 18343025506170030841", "5104073 3 18334010575731525330", "6086070 43 17274527802535979817", "6691757 9 18343588430712844777", "6698420 124 18126859196720142665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82764, 10, -2 }, { 2844, 10, -2 }, { 564, 10, -2 }, { 189, 10, -2 }, { 3209, 10, -2 }, { 94, 10, -2 }, { 27, 10, -2 }, { -1999, 10, -2 }, { -869, 10, -2 }, { -1099, 10, -2 }, { -93, 10, -2 }, { -196, 10, -2 }, { 141, 10, -2 }, { -373, 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 { 1761753, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4683, 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 { 1, 45, 64, 53, 75, 106, 107, 88, 48, 97, 111, 52, 50, 47, 16, 40, 91, 87, 44, 105, 69, 57, 109, 119, 82, 6, 115, 78, 36, 81, 118, 24, 71, 66, 114, 39, 112, 102, 46, 94, 80, 93, 14, 103, 56, 120, 95, 10, 92, 67, 62, 41, 61, 86, 89, 7, 49, 13, 43, 32, 85, 35, 108, 73, 59, 58, 90, 23, 96, 54, 110, 74, 38, 31, 113, 104, 19, 55, 72, 51, 18, 99, 28, 117, 63, 42, 11, 15, 76, 77, 83, 70, 65, 37, 30, 22, 5, 68, 33, 9, 101, 60, 25, 100, 8, 17, 79, 26, 21, 34, 98, 116, 2, 27, 84, 20, 4, 12, 29, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.18", "10 -0.49", "11 0.05", "19 0.18", "2 -0.18", "20 -0.14", "21 0.17", "22 0.44", "23 0.05", "24 -0.24", "25 0.08", "26 -0.15", "27 -0.15", "29 0.71", "3 -0.08", "30 -0.15", "31 -0.14", "32 0.32", "33 0.08", "34 -0.15", "35 -0.15", "36 0.18", "37 -0.15", "38 0.18", "39 0.14", "4 -0.36", "40 0.66", "41 0.28", "42 0.28", "5 -0.57", "58 0.37", "59 0.15", "6 -0.36", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.65", "75 0.5", "8 -0.57", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 122, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 10 donor", "1 11 cation", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 40 anion", "5 11 24 26 28 30 rings", "5 3 9 20 21 22 rings", "6 12 13 14 15 16 17 rings", "6 23 25 27 33 34 36 rings", "6 26 28 31 35 37 38 rings" } } }, count { heavy-atom 42, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }