PC-Compounds ::= { { id { id cid 40631789 }, 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 }, element { f, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 15, 20, 26, 29, 27, 29, 12, 16, 20, 13, 15, 42, 9, 10, 23, 30, 11, 30, 14, 15, 37, 17, 18, 19, 22, 38, 39, 21, 40, 41, 43, 44, 45, 46, 47, 48, 49, 50, 51, 23, 24, 25, 52, 53, 54, 55, 56, 26, 57, 28, 58, 27, 28, 59, 60, 61, 31, 32, 33, 34, 62, 35, 63, 36, 64, 36, 65 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 14, bottom 15, below 37, 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 }, conformers { { x { { 85083, 10, -4 }, { -25621, 10, -4 }, { 3601, 10, -4 }, { -58456, 10, -4 }, { -44274, 10, -4 }, { -14545, 10, -4 }, { -19855, 10, -4 }, { 23092, 10, -4 }, { 29578, 10, -4 }, { 30246, 10, -4 }, { 42306, 10, -4 }, { -20212, 10, -4 }, { -20745, 10, -4 }, { -33378, 10, -4 }, { -22405, 10, -4 }, { -24129, 10, -4 }, { -16743, 10, -4 }, { -35156, 10, -4 }, { -11262, 10, -4 }, { -82, 10, -3 }, { -29195, 10, -4 }, { -39386, 10, -4 }, { 8577, 10, -4 }, { -42085, 10, -4 }, { -20921, 10, -4 }, { -46304, 10, -4 }, { -38206, 10, -4 }, { -25441, 10, -4 }, { -571, 10, -2 }, { 41579, 10, -4 }, { 52786, 10, -4 }, { 65007, 10, -4 }, { 51477, 10, -4 }, { 75918, 10, -4 }, { 62386, 10, -4 }, { 74606, 10, -4 }, { -13083, 10, -4 }, { -31726, 10, -4 }, { -41241, 10, -4 }, { -18836, 10, -4 }, { -32084, 10, -4 }, { -17268, 10, -4 }, { -6487, 10, -4 }, { -23295, 10, -4 }, { -17324, 10, -4 }, { -38306, 10, -4 }, { -4221, 10, -3 }, { -36343, 10, -4 }, { -1435, 10, -3 }, { -1087, 10, -4 }, { -10747, 10, -4 }, { -42957, 10, -4 }, { -3214, 10, -3 }, { -48001, 10, -4 }, { 8148, 10, -4 }, { 6335, 10, -4 }, { -48816, 10, -4 }, { -10957, 10, -4 }, { -19106, 10, -4 }, { -64933, 10, -4 }, { -58509, 10, -4 }, { 66338, 10, -4 }, { 42109, 10, -4 }, { 85435, 10, -4 }, { 61374, 10, -4 } }, y { { 17004, 10, -4 }, { -4784, 10, -4 }, { 6681, 10, -4 }, { 20457, 10, -4 }, { 38576, 10, -4 }, { -6902, 10, -4 }, { -2696, 10, -3 }, { -9789, 10, -4 }, { -5126, 10, -4 }, { -10597, 10, -4 }, { -6195, 10, -4 }, { -1874, 10, -3 }, { -26611, 10, -4 }, { -22763, 10, -4 }, { -15857, 10, -4 }, { 2557, 10, -4 }, { -40286, 10, -4 }, { -23337, 10, -4 }, { -15845, 10, -4 }, { -3651, 10, -4 }, { 12382, 10, -4 }, { -35381, 10, -4 }, { -1388, 10, -3 }, { 10958, 10, -4 }, { 22952, 10, -4 }, { 20243, 10, -4 }, { 3059, 10, -3 }, { 32222, 10, -4 }, { 32101, 10, -4 }, { -3009, 10, -4 }, { 2146, 10, -4 }, { 4073, 10, -4 }, { 5237, 10, -4 }, { 9092, 10, -4 }, { 10256, 10, -4 }, { 12184, 10, -4 }, { -26976, 10, -4 }, { -24515, 10, -4 }, { -15299, 10, -4 }, { 8432, 10, -4 }, { -2061, 10, -4 }, { -35721, 10, -4 }, { -42897, 10, -4 }, { -48208, 10, -4 }, { -40421, 10, -4 }, { -13314, 10, -4 }, { -30465, 10, -4 }, { -23848, 10, -4 }, { -5663, 10, -4 }, { -17253, 10, -4 }, { -16289, 10, -4 }, { -3372, 10, -3 }, { -43585, 10, -4 }, { -38608, 10, -4 }, { -23372, 10, -4 }, { -15354, 10, -4 }, { 3105, 10, -4 }, { 24234, 10, -4 }, { 40405, 10, -4 }, { 39288, 10, -4 }, { 29077, 10, -4 }, { 1757, 10, -4 }, { 3863, 10, -4 }, { 10595, 10, -4 }, { 12666, 10, -4 } }, z { { -20669, 10, -4 }, { -7014, 10, -4 }, { 23671, 10, -4 }, { -6965, 10, -4 }, { -14127, 10, -4 }, { 17996, 10, -4 }, { -10672, 10, -4 }, { 12925, 10, -4 }, { 2161, 10, -4 }, { 2423, 10, -3 }, { 20859, 10, -4 }, { 12062, 10, -4 }, { -25083, 10, -4 }, { 18747, 10, -4 }, { -2748, 10, -4 }, { 23811, 10, -4 }, { -30739, 10, -4 }, { -29133, 10, -4 }, { -30487, 10, -4 }, { 18569, 10, -4 }, { 13649, 10, -4 }, { 12703, 10, -4 }, { 1236, 10, -3 }, { 8454, 10, -4 }, { 9468, 10, -4 }, { -839, 10, -4 }, { -493, 10, -3 }, { 45, 10, -4 }, { -15366, 10, -4 }, { 7624, 10, -4 }, { 336, 10, -4 }, { 6778, 10, -4 }, { -13204, 10, -4 }, { -316, 10, -4 }, { -20299, 10, -4 }, { -13856, 10, -4 }, { 13108, 10, -4 }, { 29451, 10, -4 }, { 17718, 10, -4 }, { 31449, 10, -4 }, { 29691, 10, -4 }, { -6225, 10, -4 }, { -27878, 10, -4 }, { -26929, 10, -4 }, { -41679, 10, -4 }, { -26073, 10, -4 }, { -247, 10, -2 }, { -40019, 10, -4 }, { -2795, 10, -3 }, { -26648, 10, -4 }, { -41431, 10, -4 }, { 2498, 10, -4 }, { 12623, 10, -4 }, { 18647, 10, -4 }, { 17781, 10, -4 }, { 1759, 10, -4 }, { 11634, 10, -4 }, { 13567, 10, -4 }, { -3182, 10, -4 }, { -12695, 10, -4 }, { -25807, 10, -4 }, { 17316, 10, -4 }, { -18547, 10, -4 }, { 4693, 10, -4 }, { -3084, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "026BFDED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 965411, 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 { 61052, 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 18200883967404830875", "10369192 42 18129954382171512753", "10816530 145 15791739649505314449", "11135926 11 16845309215709321478", "11477941 20 18339082721744828808", "11621639 254 18049172360845896596", "11621639 307 18040988562614585068", "11828422 8 17541385635644240247", "12539765 74 18048594816715188789", "13257819 37 18059283284948574743", "13383661 66 15264775668105326319", "13690498 29 18200034078685499522", "13692115 46 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urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68023, 10, -2 }, { 1755, 10, -2 }, { 444, 10, -2 }, { 321, 10, -2 }, { 4377, 10, -2 }, { 76, 10, -2 }, { 88, 10, -2 }, { -1268, 10, -2 }, { 856, 10, -2 }, { -1017, 10, -2 }, { 328, 10, -2 }, { -78, 10, -2 }, { 209, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1461322, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3774, 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, 98, 73, 56, 63, 91, 28, 47, 89, 6, 48, 58, 37, 69, 17, 84, 95, 52, 65, 44, 51, 24, 92, 14, 22, 35, 79, 60, 36, 21, 20, 66, 15, 61, 86, 96, 53, 80, 83, 76, 54, 85, 99, 18, 39, 78, 97, 42, 94, 64, 16, 43, 49, 77, 19, 25, 93, 10, 72, 45, 38, 82, 62, 68, 23, 71, 4, 12, 50, 46, 5, 81, 3, 34, 70, 59, 29, 26, 57, 8, 11, 55, 88, 90, 74, 41, 40, 7, 27, 32, 9, 87, 13, 33, 30, 2, 67, 31, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 -0.42", "11 -0.23", "12 0.36", "13 0.3", "15 0.57", "16 0.44", "2 -0.57", "20 0.57", "21 -0.14", "23 0.32", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.56", "3 -0.57", "30 0.46", "31 0.05", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.19", "4 -0.36", "42 0.37", "5 -0.36", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.73", "8 0.58", "9 -0.71" } }, { 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 { 116, 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 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 9 11 30 cation", "4 13 17 18 19 hydrophobe", "5 4 5 26 27 29 rings", "5 8 9 10 11 30 rings", "6 21 24 25 26 27 28 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }