PC-Compounds ::= { { id { id cid 16745474 }, 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 }, element { 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, 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, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34 }, aid2 { 7, 10, 16, 17, 29, 32, 30, 12, 13, 17, 15, 16, 42, 43, 24, 30, 52, 11, 12, 14, 13, 35, 36, 37, 38, 16, 39, 15, 40, 41, 18, 19, 20, 21, 22, 23, 24, 44, 25, 45, 27, 46, 28, 47, 26, 26, 48, 49, 29, 50, 29, 51, 31, 33, 34, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, double, single, single, double, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 13, above 6, top 11, bottom 16, below 39, 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 }, conformers { { x { { -7323, 10, -4 }, { -40069, 10, -4 }, { -50467, 10, -4 }, { -36748, 10, -4 }, { 43878, 10, -4 }, { -28307, 10, -4 }, { 3377, 10, -4 }, { -34581, 10, -4 }, { 54694, 10, -4 }, { -6401, 10, -4 }, { -12251, 10, -4 }, { -15487, 10, -4 }, { -27221, 10, -4 }, { 8337, 10, -4 }, { 12049, 10, -4 }, { -34646, 10, -4 }, { -39758, 10, -4 }, { 24749, 10, -4 }, { -38974, 10, -4 }, { 33726, 10, -4 }, { 27759, 10, -4 }, { -4217, 10, -3 }, { -35028, 10, -4 }, { 45712, 10, -4 }, { 39746, 10, -4 }, { 48722, 10, -4 }, { -41422, 10, -4 }, { -34279, 10, -4 }, { -37478, 10, -4 }, { 53442, 10, -4 }, { 65084, 10, -4 }, { -40155, 10, -4 }, { 79012, 10, -4 }, { 62476, 10, -4 }, { -8317, 10, -4 }, { -982, 10, -3 }, { -11855, 10, -4 }, { -17047, 10, -4 }, { -31856, 10, -4 }, { 13752, 10, -4 }, { 10179, 10, -4 }, { -30105, 10, -4 }, { -3922, 10, -3 }, { 31093, 10, -4 }, { 20939, 10, -4 }, { -45248, 10, -4 }, { -32508, 10, -4 }, { 42091, 10, -4 }, { 58025, 10, -4 }, { -44041, 10, -4 }, { -31196, 10, -4 }, { 6311, 10, -3 }, { -50627, 10, -4 }, { -33276, 10, -4 }, { -39021, 10, -4 }, { 86493, 10, -4 }, { 81453, 10, -4 }, { 80026, 10, -4 }, { 70385, 10, -4 }, { 52471, 10, -4 } }, y { { -25874, 10, -4 }, { -30072, 10, -4 }, { -7356, 10, -4 }, { 50422, 10, -4 }, { 3962, 10, -4 }, { -11146, 10, -4 }, { -2153, 10, -3 }, { -46924, 10, -4 }, { 6796, 10, -4 }, { -18876, 10, -4 }, { -27396, 10, -4 }, { -6568, 10, -4 }, { -24479, 10, -4 }, { -15881, 10, -4 }, { -15847, 10, -4 }, { -33874, 10, -4 }, { -3429, 10, -4 }, { -10044, 10, -4 }, { 10648, 10, -4 }, { -4362, 10, -4 }, { -10259, 10, -4 }, { 1427, 10, -3 }, { 20391, 10, -4 }, { 1106, 10, -4 }, { -4791, 10, -4 }, { 891, 10, -4 }, { 27635, 10, -4 }, { 33756, 10, -4 }, { 37379, 10, -4 }, { 7938, 10, -4 }, { 14689, 10, -4 }, { 53425, 10, -4 }, { 13858, 10, -4 }, { 2154, 10, -3 }, { -23933, 10, -4 }, { -38007, 10, -4 }, { 1419, 10, -4 }, { -2612, 10, -4 }, { -24721, 10, -4 }, { -24015, 10, -4 }, { -6417, 10, -4 }, { -49769, 10, -4 }, { -54207, 10, -4 }, { -4539, 10, -4 }, { -1462, 10, -3 }, { 6744, 10, -4 }, { 17675, 10, -4 }, { -4956, 10, -4 }, { 5116, 10, -4 }, { 2975, 10, -3 }, { 41302, 10, -4 }, { 10609, 10, -4 }, { 51032, 10, -4 }, { 48624, 10, -4 }, { 64239, 10, -4 }, { 17216, 10, -4 }, { 3515, 10, -4 }, { 20092, 10, -4 }, { 2665, 10, -3 }, { 22345, 10, -4 } }, z { { 9594, 10, -4 }, { 5682, 10, -4 }, { -14071, 10, -4 }, { 6283, 10, -4 }, { -19167, 10, -4 }, { -7942, 10, -4 }, { 1778, 10, -3 }, { -8992, 10, -4 }, { 1372, 10, -4 }, { -29, 10, -2 }, { -14196, 10, -4 }, { -2502, 10, -4 }, { -13683, 10, -4 }, { -4427, 10, -4 }, { 10019, 10, -4 }, { -4665, 10, -4 }, { -9497, 10, -4 }, { 14865, 10, -4 }, { -5374, 10, -4 }, { 5827, 10, -4 }, { 28484, 10, -4 }, { 7712, 10, -4 }, { -14541, 10, -4 }, { 10407, 10, -4 }, { 33065, 10, -4 }, { 24025, 10, -4 }, { 11629, 10, -4 }, { -10624, 10, -4 }, { 2461, 10, -4 }, { -12556, 10, -4 }, { -19372, 10, -4 }, { 19808, 10, -4 }, { -13882, 10, -4 }, { -30623, 10, -4 }, { -23838, 10, -4 }, { -1308, 10, -3 }, { -9056, 10, -4 }, { 758, 10, -3 }, { -2361, 10, -3 }, { -9371, 10, -4 }, { -9538, 10, -4 }, { -17646, 10, -4 }, { -3663, 10, -4 }, { -4611, 10, -4 }, { 35731, 10, -4 }, { 14928, 10, -4 }, { -2476, 10, -3 }, { 43668, 10, -4 }, { 27738, 10, -4 }, { 2194, 10, -3 }, { -17809, 10, -4 }, { 5618, 10, -4 }, { 21947, 10, -4 }, { 26852, 10, -4 }, { 21102, 10, -4 }, { -21147, 10, -4 }, { -11245, 10, -4 }, { -4944, 10, -4 }, { -36023, 10, -4 }, { -34744, 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 "00FF840200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1211372, 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 { 55848, 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 { "100830 2 18188217515869672108", "10615611 76 18041277677667636420", "10670039 82 18413671326913962700", "10917259 128 18410566315733526008", "10937287 8 17911221842377133659", "11049842 53 18267856208348165946", "11059845 2 17980165653507855258", "11135609 149 15267342886786931658", "11578080 2 18058189270288717687", "12107183 9 17761745413370770914", "12655364 74 18048066191391817680", "12788726 201 18189611807945199091", "13617811 41 18126273384197369511", "14347329 18 18343022177433200340", "14400156 266 17917985115194986965", "14664723 55 18266470810469251756", "14747281 78 16772687507317448397", "14950920 106 16443907128915855761", "15001296 14 18265886037486299520", "15021287 119 17242993693435387722", "15163728 17 18199186192001099511", "15297060 5 18058738970531696704", "15513586 35 17822300123006837661", "15684389 69 18334869303520431753", "16120349 67 18057897848215033480", "16991981 162 18118693346713405846", "1768 23 18261402096272207344", "19304671 126 15983677949987672769", "21033650 10 18340208583107528162", "21120745 212 18337111297612082223", "21458453 9 13046526288332967748", "21796203 349 18046930426994557747", "22122407 14 16878772790937082596", "24771750 20 17843972442462890607", "249057 25 17968358140224354266", "2835447 4 15720786025313291424", "3552219 110 17823422767950747695", "376196 1 17628336192148281855", "38570 142 17822021891500003454", "397830 11 10881684659245664382", "4258327 124 17967807246127698823", "44280116 191 17053876481845648576", "4616759 239 16662615621514599904", "46194498 28 16915924357269281264", "50677037 204 18114747148258871804", "508706 21 18131342020967904649", "550186 7 18272930539897528095", "6034566 193 18266463101277151137", "6058803 2 18116411705277713554", "6608658 132 18334852839950501949", "6700243 42 17986401194386604278", "7808743 9 18410856533896372597", "9849439 229 18054219930850350881" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65043, 10, -2 }, { 1626, 10, -2 }, { 585, 10, -2 }, { 279, 10, -2 }, { 2519, 10, -2 }, { 388, 10, -2 }, { 103, 10, -2 }, { 1336, 10, -2 }, { -644, 10, -2 }, { -1313, 10, -2 }, { 41, 10, -2 }, { 502, 10, -2 }, { 79, 10, -2 }, { -588, 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 { 1410649, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3562, 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 "2012.02.08" }, value ivec { 1, 117, 164, 83, 206, 102, 219, 94, 129, 56, 21, 86, 168, 124, 57, 227, 205, 54, 200, 115, 174, 216, 112, 214, 171, 195, 17, 92, 161, 160, 177, 130, 72, 173, 14, 228, 172, 106, 193, 32, 84, 213, 207, 159, 188, 48, 208, 141, 178, 167, 170, 131, 105, 163, 210, 2, 78, 97, 60, 95, 175, 140, 91, 79, 50, 176, 179, 162, 100, 90, 77, 146, 114, 136, 5, 158, 29, 67, 126, 15, 201, 122, 157, 38, 27, 149, 111, 107, 85, 116, 135, 209, 142, 199, 58, 134, 39, 81, 101, 143, 75, 151, 204, 148, 224, 181, 197, 147, 190, 89, 51, 118, 139, 99, 36, 183, 18, 221, 212, 62, 138, 53, 42, 103, 121, 144, 76, 192, 153, 66, 133, 191, 217, 154, 68, 109, 215, 3, 7, 166, 220, 16, 132, 10, 198, 186, 127, 119, 80, 156, 150, 35, 22, 194, 182, 222, 184, 155, 28, 64, 180, 189, 6, 93, 63, 169, 41, 71, 203, 37, 24, 34, 61, 9, 165, 44, 52, 96, 225, 33, 113, 152, 128, 70, 218, 145, 196, 43, 185, 65, 31, 98, 123, 12, 202, 88, 226, 223, 74, 125, 49, 55, 187, 59, 120, 73, 46, 211, 30, 110, 4, 45, 40, 82, 25, 137, 104, 19, 13, 26, 11, 23, 108, 69, 47, 8, 20, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.22", "10 0.28", "12 0.3", "13 0.36", "14 0.06", "15 0.3", "16 0.57", "17 0.54", "18 0.09", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.62", "31 -0.12", "32 0.28", "33 0.14", "34 -0.3", "4 -0.36", "42 0.37", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.37", "59 0.15", "6 -0.66", "60 0.15", "7 -0.51", "8 -0.8", "9 -0.55" } }, { 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 { 92, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 7 10 14 15 rings", "5 6 10 11 12 13 rings", "6 18 20 21 24 25 26 rings", "6 19 22 23 27 28 29 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }