PC-Compounds ::= { { id { id cid 20801163 }, 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, 76, 77, 78, 79 }, element { cl, 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, 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, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 34, 34, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 43, 43, 43, 44, 44, 44 }, aid2 { 41, 36, 41, 22, 13, 35, 33, 37, 33, 37, 42, 42, 43, 42, 17, 18, 19, 14, 22, 55, 23, 24, 27, 30, 15, 16, 45, 17, 46, 47, 18, 48, 49, 50, 51, 52, 53, 20, 21, 54, 56, 57, 58, 59, 60, 61, 23, 25, 26, 29, 26, 62, 28, 30, 63, 64, 31, 33, 32, 65, 34, 32, 66, 67, 35, 68, 36, 38, 39, 69, 40, 70, 71, 72, 73, 41, 74, 44, 75, 76, 77, 78, 79 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 37, above 5, top 7, bottom 39, below 69, parity any, 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, 76, 77, 78, 79 }, conformers { { x { { -90299, 10, -4 }, { -69533, 10, -4 }, { -1196, 10, -3 }, { -47478, 10, -4 }, { 40726, 10, -4 }, { 32702, 10, -4 }, { 60013, 10, -4 }, { 75012, 10, -4 }, { 74361, 10, -4 }, { -6014, 10, -4 }, { -833, 10, -4 }, { -8045, 10, -4 }, { -37021, 10, -4 }, { -4342, 10, -4 }, { 6651, 10, -4 }, { -17677, 10, -4 }, { 706, 10, -3 }, { -16454, 10, -4 }, { -5325, 10, -4 }, { 5675, 10, -4 }, { -18877, 10, -4 }, { -5023, 10, -4 }, { -925, 10, -4 }, { -149, 10, -3 }, { 10422, 10, -4 }, { 10199, 10, -4 }, { -20648, 10, -4 }, { 18845, 10, -4 }, { -498, 10, -3 }, { -32186, 10, -4 }, { 15484, 10, -4 }, { 3751, 10, -4 }, { 31132, 10, -4 }, { -39124, 10, -4 }, { -48632, 10, -4 }, { -58463, 10, -4 }, { 5356, 10, -3 }, { -60515, 10, -4 }, { 62578, 10, -4 }, { -71317, 10, -4 }, { -77112, 10, -4 }, { 70223, 10, -4 }, { 85875, 10, -4 }, { 90002, 10, -4 }, { -5382, 10, -4 }, { 16434, 10, -4 }, { 4859, 10, -4 }, { -21174, 10, -4 }, { -2534, 10, -3 }, { 10457, 10, -4 }, { 14742, 10, -4 }, { -14493, 10, -4 }, { -26352, 10, -4 }, { -2948, 10, -4 }, { 4264, 10, -4 }, { 5051, 10, -4 }, { 15703, 10, -4 }, { 4812, 10, -4 }, { -22849, 10, -4 }, { -26315, 10, -4 }, { -17989, 10, -4 }, { 18121, 10, -4 }, { -20894, 10, -4 }, { -21234, 10, -4 }, { -14066, 10, -4 }, { 21844, 10, -4 }, { 132, 10, -3 }, { -37389, 10, -4 }, { 52007, 10, -4 }, { -54661, 10, -4 }, { 64248, 10, -4 }, { 57889, 10, -4 }, { 72382, 10, -4 }, { -74623, 10, -4 }, { 94326, 10, -4 }, { 8269, 10, -3 }, { 98306, 10, -4 }, { 93044, 10, -4 }, { 81599, 10, -4 } }, y { { -16258, 10, -4 }, { -6726, 10, -4 }, { 14653, 10, -4 }, { 431, 10, -4 }, { -30418, 10, -4 }, { -9247, 10, -4 }, { -16594, 10, -4 }, { -538, 10, -4 }, { -12979, 10, -4 }, { 54298, 10, -4 }, { 24369, 10, -4 }, { -11338, 10, -4 }, { 2045, 10, -4 }, { 37925, 10, -4 }, { 47748, 10, -4 }, { 42029, 10, -4 }, { 49935, 10, -4 }, { 44402, 10, -4 }, { 56842, 10, -4 }, { 66966, 10, -4 }, { 61816, 10, -4 }, { 13389, 10, -4 }, { 234, 10, -4 }, { -21857, 10, -4 }, { -2777, 10, -4 }, { -16726, 10, -4 }, { -12372, 10, -4 }, { -25506, 10, -4 }, { -35383, 10, -4 }, { -10261, 10, -4 }, { -39062, 10, -4 }, { -43903, 10, -4 }, { -20676, 10, -4 }, { -19947, 10, -4 }, { -12706, 10, -4 }, { -17495, 10, -4 }, { -27365, 10, -4 }, { -30532, 10, -4 }, { -39565, 10, -4 }, { -31698, 10, -4 }, { -19505, 10, -4 }, { -10316, 10, -4 }, { 7152, 10, -4 }, { 17513, 10, -4 }, { 38302, 10, -4 }, { 4418, 10, -3 }, { 57389, 10, -4 }, { 51277, 10, -4 }, { 34411, 10, -4 }, { 4082, 10, -3 }, { 57581, 10, -4 }, { 34902, 10, -4 }, { 47855, 10, -4 }, { 47615, 10, -4 }, { 22853, 10, -4 }, { 75774, 10, -4 }, { 6265, 10, -3 }, { 70532, 10, -4 }, { 69838, 10, -4 }, { 53815, 10, -4 }, { 65883, 10, -4 }, { 4265, 10, -4 }, { -5637, 10, -4 }, { -22402, 10, -4 }, { -39304, 10, -4 }, { -4611, 10, -3 }, { -54464, 10, -4 }, { -30605, 10, -4 }, { -24728, 10, -4 }, { -38971, 10, -4 }, { -42043, 10, -4 }, { -48288, 10, -4 }, { -3797, 10, -3 }, { -41041, 10, -4 }, { 525, 10, -4 }, { 1213, 10, -3 }, { 23586, 10, -4 }, { 12693, 10, -4 }, { 24107, 10, -4 } }, z { { -32805, 10, -4 }, { -13842, 10, -4 }, { 32487, 10, -4 }, { 58, 10, -2 }, { -5849, 10, -4 }, { -10112, 10, -4 }, { -4538, 10, -4 }, { -2825, 10, -4 }, { -22216, 10, -4 }, { -5865, 10, -4 }, { 14894, 10, -4 }, { 1894, 10, -3 }, { 14809, 10, -4 }, { 18489, 10, -4 }, { 14376, 10, -4 }, { 122, 10, -2 }, { -782, 10, -4 }, { -2886, 10, -4 }, { -20252, 10, -4 }, { -23315, 10, -4 }, { -25184, 10, -4 }, { 22379, 10, -4 }, { 17266, 10, -4 }, { 12946, 10, -4 }, { 10089, 10, -4 }, { 7284, 10, -4 }, { 26005, 10, -4 }, { 451, 10, -4 }, { 12111, 10, -4 }, { 16732, 10, -4 }, { -462, 10, -4 }, { 5288, 10, -4 }, { -5621, 10, -4 }, { 9274, 10, -4 }, { 2579, 10, -4 }, { -6446, 10, -4 }, { -11657, 10, -4 }, { -10391, 10, -4 }, { -10434, 10, -4 }, { -19607, 10, -4 }, { -22355, 10, -4 }, { -11012, 10, -4 }, { -8091, 10, -4 }, { 2147, 10, -4 }, { 29402, 10, -4 }, { 17818, 10, -4 }, { 19318, 10, -4 }, { 16979, 10, -4 }, { 14079, 10, -4 }, { -586, 10, -3 }, { -2297, 10, -4 }, { -8026, 10, -4 }, { -602, 10, -3 }, { -25726, 10, -4 }, { 6245, 10, -4 }, { -16821, 10, -4 }, { -22503, 10, -4 }, { -33648, 10, -4 }, { -18857, 10, -4 }, { -2586, 10, -3 }, { -35329, 10, -4 }, { 7239, 10, -4 }, { 34572, 10, -4 }, { 30398, 10, -4 }, { 1654, 10, -3 }, { -5769, 10, -4 }, { 4438, 10, -4 }, { 8922, 10, -4 }, { -22193, 10, -4 }, { -6952, 10, -4 }, { 112, 10, -4 }, { -151, 10, -2 }, { -15005, 10, -4 }, { -23967, 10, -4 }, { -10262, 10, -4 }, { -17317, 10, -4 }, { -1561, 10, -4 }, { 11496, 10, -4 }, { 4559, 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 "013D668B0000002E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 674581, 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 { 60989, 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 { "11093857 51 17693083485739943273", "11828042 140 18337657711873316704", "15705408 1 18339625846266018279", "15803439 3 16753811963728303127", "15979999 66 18411411847777743623", "21344244 246 17985826162431443355", "21716022 299 17845091943210749081", "21792965 302 18412258424481514705", "4017518 198 17623002809050454648", "4046055 25 18343587308976910887", "4066623 53 18411414024957202701", "4353968 344 18267307517812800622", "4394409 98 17687483664124173628", "4567818 161 18196380436132816398", "563151 97 17900842460880031994", "57591035 28 18409161126064666901" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 85021, 10, -2 }, { 2081, 10, -2 }, { 997, 10, -2 }, { 287, 10, -2 }, { 1142, 10, -2 }, { 2168, 10, -2 }, { -4, 10, -2 }, { -221, 10, -1 }, { -2146, 10, -2 }, { 168, 10, -2 }, { -513, 10, -2 }, { -351, 10, -2 }, { 158, 10, -2 }, { -11, 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 { 1799266, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4813, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 46, 99, 33, 69, 91, 65, 83, 49, 32, 14, 22, 73, 96, 88, 75, 66, 94, 40, 95, 67, 70, 48, 87, 63, 79, 84, 50, 7, 23, 57, 101, 18, 76, 78, 74, 28, 60, 59, 71, 45, 38, 36, 37, 24, 100, 4, 97, 72, 5, 13, 81, 62, 90, 77, 56, 64, 80, 3, 35, 29, 86, 43, 20, 47, 42, 41, 102, 6, 51, 19, 39, 55, 68, 27, 89, 16, 17, 61, 31, 53, 92, 11, 34, 58, 9, 10, 30, 15, 12, 2, 44, 54, 93, 1, 98, 21, 52, 25, 85, 8, 82, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.12", "10 -0.81", "11 -0.73", "12 0.05", "13 -0.41", "14 0.3", "17 0.27", "18 0.27", "19 0.27", "2 -0.08", "22 0.71", "23 -0.24", "24 -0.15", "25 -0.15", "27 0.44", "28 0.09", "29 -0.15", "3 -0.57", "30 0.11", "31 -0.15", "32 -0.15", "33 0.63", "34 -0.15", "35 0.14", "36 0.04", "37 0.56", "38 -0.15", "4 -0.02", "40 -0.15", "41 0.16", "42 0.87", "43 0.28", "5 -0.43", "55 0.37", "6 -0.57", "62 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.43", "70 0.15", "74 0.15", "8 -0.43", "9 -0.57" } }, { 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 { 152, 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 10 cation", "1 11 donor", "1 12 cation", "1 13 acceptor", "1 3 acceptor", "1 6 acceptor", "3 19 20 21 hydrophobe", "5 12 23 24 25 26 rings", "5 2 36 38 40 41 rings", "5 4 13 30 34 35 rings", "6 10 14 15 16 17 18 rings", "6 24 26 28 29 31 32 rings" } } }, count { heavy-atom 44, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }