PC-Compounds ::= { { id { id cid 54576973 }, 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 }, element { o, o, o, o, o, 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, 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, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 7, 9, 15, 52, 14, 25, 68, 29, 13, 14, 47, 9, 11, 16, 10, 12, 14, 15, 12, 35, 11, 13, 36, 17, 37, 18, 38, 19, 39, 20, 40, 41, 42, 43, 44, 45, 46, 21, 48, 22, 49, 50, 23, 51, 24, 53, 27, 28, 25, 54, 26, 55, 56, 29, 30, 29, 31, 57, 32, 58, 33, 59, 60, 61, 62, 63, 64, 65, 34, 66, 34, 67, 69 }, order { single, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 11, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 10, top 14, bottom 12, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 12, bottom 7, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 17, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 18, bottom 9, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 19, bottom 10, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 8, bottom 20, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 29, bottom 23, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 24, top 29, bottom 31, below 57, parity clockwise, type tetrahedral }, planar { left 18, ltop 12, lbottom 48, right 21, rtop 53, rbottom 24, parity opposite, type planar }, planar { left 20, ltop 15, lbottom 51, right 23, rtop 54, rbottom 25, parity opposite, type planar } }, 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 }, conformers { { x { { -1274, 10, -4 }, { 8693, 10, -4 }, { 163, 10, -3 }, { 37361, 10, -4 }, { 46911, 10, -4 }, { -19268, 10, -4 }, { -12639, 10, -4 }, { -76, 10, -3 }, { 552, 10, -4 }, { -14516, 10, -4 }, { -16236, 10, -4 }, { 8547, 10, -4 }, { -25666, 10, -4 }, { -553, 10, -3 }, { 5705, 10, -4 }, { -2328, 10, -3 }, { -29966, 10, -4 }, { 218, 10, -2 }, { -32376, 10, -4 }, { 17614, 10, -4 }, { 33719, 10, -4 }, { -4524, 10, -3 }, { 30119, 10, -4 }, { 46949, 10, -4 }, { 41863, 10, -4 }, { 5416, 10, -3 }, { -57263, 10, -4 }, { -45139, 10, -4 }, { 47628, 10, -4 }, { 52369, 10, -4 }, { 6886, 10, -3 }, { -69185, 10, -4 }, { -57059, 10, -4 }, { -69082, 10, -4 }, { 161, 10, -3 }, { -14868, 10, -4 }, { -9112, 10, -4 }, { 10937, 10, -4 }, { -33248, 10, -4 }, { -1904, 10, -4 }, { -19063, 10, -4 }, { -29388, 10, -4 }, { -29836, 10, -4 }, { -38155, 10, -4 }, { -30081, 10, -4 }, { -32255, 10, -4 }, { -24452, 10, -4 }, { 21552, 10, -4 }, { -34688, 10, -4 }, { -25706, 10, -4 }, { 15514, 10, -4 }, { 10714, 10, -4 }, { 34106, 10, -4 }, { 32306, 10, -4 }, { 45625, 10, -4 }, { 53107, 10, -4 }, { 53745, 10, -4 }, { -57469, 10, -4 }, { -3585, 10, -3 }, { 56008, 10, -4 }, { 48353, 10, -4 }, { 61013, 10, -4 }, { 69941, 10, -4 }, { 73913, 10, -4 }, { 74095, 10, -4 }, { -78545, 10, -4 }, { -56982, 10, -4 }, { 32295, 10, -4 }, { -78364, 10, -4 } }, y { { -39837, 10, -4 }, { 897, 10, -4 }, { 5733, 10, -4 }, { 32895, 10, -4 }, { 14706, 10, -4 }, { 3074, 10, -4 }, { -31124, 10, -4 }, { -4497, 10, -4 }, { -27101, 10, -4 }, { -9172, 10, -4 }, { -24593, 10, -4 }, { -16914, 10, -4 }, { -2115, 10, -4 }, { 1977, 10, -4 }, { 6477, 10, -4 }, { -35638, 10, -4 }, { -29078, 10, -4 }, { -13979, 10, -4 }, { 9068, 10, -4 }, { 13919, 10, -4 }, { -16256, 10, -4 }, { 13485, 10, -4 }, { 14005, 10, -4 }, { -13431, 10, -4 }, { 2106, 10, -3 }, { -1442, 10, -4 }, { 7331, 10, -4 }, { 23733, 10, -4 }, { 11746, 10, -4 }, { 2523, 10, -3 }, { -1095, 10, -4 }, { 11428, 10, -4 }, { 2783, 10, -3 }, { 21678, 10, -4 }, { -26576, 10, -4 }, { -5641, 10, -4 }, { -28012, 10, -4 }, { -21424, 10, -4 }, { -9108, 10, -4 }, { 14183, 10, -4 }, { -39777, 10, -4 }, { -43554, 10, -4 }, { -27397, 10, -4 }, { -2676, 10, -3 }, { -39913, 10, -4 }, { -24285, 10, -4 }, { 6957, 10, -4 }, { -9975, 10, -4 }, { 5641, 10, -4 }, { 17701, 10, -4 }, { 197, 10, -2 }, { 8252, 10, -4 }, { -2032, 10, -3 }, { 8072, 10, -4 }, { -11805, 10, -4 }, { -22454, 10, -4 }, { -2371, 10, -4 }, { -686, 10, -4 }, { 28636, 10, -4 }, { 1683, 10, -3 }, { 32808, 10, -4 }, { 29773, 10, -4 }, { -542, 10, -4 }, { 7639, 10, -4 }, { -1006, 10, -3 }, { 6633, 10, -4 }, { 35814, 10, -4 }, { 30396, 10, -4 }, { 24867, 10, -4 } }, z { { 1769, 10, -4 }, { -24983, 10, -4 }, { 19334, 10, -4 }, { 1387, 10, -4 }, { 17564, 10, -4 }, { 995, 10, -3 }, { 2214, 10, -4 }, { -2952, 10, -4 }, { 8055, 10, -4 }, { -9748, 10, -4 }, { -10785, 10, -4 }, { 143, 10, -4 }, { -1783, 10, -4 }, { 10147, 10, -4 }, { -12159, 10, -4 }, { 11532, 10, -4 }, { -15773, 10, -4 }, { 6871, 10, -4 }, { -9669, 10, -4 }, { -6563, 10, -4 }, { 1132, 10, -4 }, { -3224, 10, -4 }, { -11501, 10, -4 }, { 769, 10, -3 }, { -5191, 10, -4 }, { 1266, 10, -4 }, { -6713, 10, -4 }, { 6236, 10, -4 }, { 5597, 10, -4 }, { -15456, 10, -4 }, { 5423, 10, -4 }, { -74, 10, -3 }, { 12208, 10, -4 }, { 872, 10, -3 }, { 18802, 10, -4 }, { -20141, 10, -4 }, { -18436, 10, -4 }, { -9602, 10, -4 }, { 1791, 10, -4 }, { -13981, 10, -4 }, { 20768, 10, -4 }, { 7077, 10, -4 }, { 14467, 10, -4 }, { -8914, 10, -4 }, { -17425, 10, -4 }, { -25355, 10, -4 }, { 17767, 10, -4 }, { 16969, 10, -4 }, { -19842, 10, -4 }, { -10868, 10, -4 }, { 2392, 10, -4 }, { -3102, 10, -3 }, { -8946, 10, -4 }, { -20351, 10, -4 }, { 18461, 10, -4 }, { 6667, 10, -4 }, { -9638, 10, -4 }, { -14047, 10, -4 }, { 9024, 10, -4 }, { -21454, 10, -4 }, { -22287, 10, -4 }, { -10472, 10, -4 }, { 16312, 10, -4 }, { 1159, 10, -4 }, { 1944, 10, -4 }, { -3449, 10, -4 }, { 19571, 10, -4 }, { 9298, 10, -4 }, { 13372, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0340C74D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1021632, 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 { 55935, 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 { "10692045 39 18338238154663622590", "10906281 52 17489598844018246529", "1100329 8 18409444765514781962", "11115154 58 17693913587081303039", "1200032 147 17822304513286164892", "12107183 9 18334570231735167656", "12422481 6 17603301535942645141", "12633257 1 18041262349725539306", "12788726 201 17467939783437395631", "12925494 130 18339074999171857632", "131258 38 12111786425234540785", "13140716 1 18333449845849278487", "13583140 156 17914327129365126488", "13782708 43 13912322369854690681", "14020679 6 17530971275895615242", "144659 39 18340217357583308307", "14790565 3 18412262805458919865", "15131766 46 16228039134998390260", "15840311 113 18337675200900719285", "16090146 7 18058744519418537714", "16112460 7 18338797814613936609", "19319366 153 18269829836098880327", "20715895 44 18412825763849035272", "21033648 144 18113336402036129885", "21033648 29 18340477946096856592", "23559900 14 18272368655771241662", "249057 3 18411135797709120546", "335352 9 18408322169054812846", "350125 39 18337107973159974703", "397830 11 17459206186737844281", "404807 14 15404178019033434030", "4340502 62 18410858737652458463", "5104073 3 18042675273538281264", "513532 50 18059301955160724918", "563151 248 17967531285514605491", "57724786 102 17458912651667176260", "6086070 43 17703507809158223440" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66538, 10, -2 }, { 1497, 10, -2 }, { 414, 10, -2 }, { 152, 10, -2 }, { 452, 10, -2 }, { 257, 10, -2 }, { -24, 10, -2 }, { -1376, 10, -2 }, { 261, 10, -2 }, { 162, 10, -2 }, { 31, 10, -2 }, { -12, 10, -2 }, { -16, 10, -2 }, { -204, 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 { 1428719, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3639, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 4, 5, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.3", "11 0.09", "12 0.23", "13 0.3", "14 0.57", "15 0.42", "16 0.09", "18 -0.29", "19 0.14", "2 -0.68", "20 -0.29", "21 -0.29", "22 -0.14", "23 -0.29", "24 0.14", "25 0.48", "26 0.06", "27 -0.15", "28 -0.15", "29 0.45", "3 -0.57", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.1", "4 -0.68", "47 0.37", "48 0.15", "5 -0.57", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.73", "66 0.15", "67 0.15", "68 0.4", "69 0.15", "7 -0.04", "8 0.06", "9 -0.05" } }, { 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 { 36, 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 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "5 6 8 10 13 14 rings", "6 22 27 28 32 33 34 rings", "7 1 7 8 9 10 11 12 rings" } } }, count { heavy-atom 34, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }