PC-Compounds ::= { { id { id cid 65558 }, 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 }, element { cl, 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, c, 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, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29, 32, 33, 33, 34, 35 }, aid2 { 32, 30, 31, 10, 12, 44, 11, 13, 45, 12, 14, 13, 15, 22, 30, 54, 23, 31, 55, 14, 36, 37, 15, 38, 39, 16, 17, 40, 41, 42, 43, 18, 19, 20, 21, 24, 46, 25, 47, 26, 48, 27, 49, 24, 25, 26, 27, 50, 51, 52, 53, 30, 32, 33, 31, 34, 35, 34, 35, 56, 57, 58 }, order { single, double, double, single, single, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 15619, 10, -4 }, { 32325, 10, -4 }, { -32898, 10, -4 }, { 96102, 10, -4 }, { -97206, 10, -4 }, { 98255, 10, -4 }, { -99283, 10, -4 }, { 34949, 10, -4 }, { -35824, 10, -4 }, { 11017, 10, -3 }, { -111305, 10, -4 }, { 90204, 10, -4 }, { -91248, 10, -4 }, { 111717, 10, -4 }, { -112802, 10, -4 }, { 75957, 10, -4 }, { -76957, 10, -4 }, { 67808, 10, -4 }, { 70439, 10, -4 }, { -68827, 10, -4 }, { -71378, 10, -4 }, { 4883, 10, -3 }, { -49538, 10, -4 }, { 5414, 10, -3 }, { 5677, 10, -3 }, { -55117, 10, -4 }, { -57667, 10, -4 }, { 13292, 10, -4 }, { -13865, 10, -4 }, { 27622, 10, -4 }, { -28505, 10, -4 }, { 6895, 10, -4 }, { 5952, 10, -4 }, { -684, 10, -3 }, { -7784, 10, -4 }, { 115992, 10, -4 }, { 113122, 10, -4 }, { -11443, 10, -3 }, { -11701, 10, -3 }, { 118643, 10, -4 }, { 115543, 10, -4 }, { -116776, 10, -4 }, { -119588, 10, -4 }, { 91636, 10, -4 }, { -9276, 10, -3 }, { 71653, 10, -4 }, { 76547, 10, -4 }, { -7272, 10, -3 }, { -77469, 10, -4 }, { 47875, 10, -4 }, { 53262, 10, -4 }, { -48899, 10, -4 }, { -54105, 10, -4 }, { 29782, 10, -4 }, { -30904, 10, -4 }, { 10771, 10, -4 }, { -11829, 10, -4 }, { -13015, 10, -4 } }, y { { 37567, 10, -4 }, { 17235, 10, -4 }, { 19463, 10, -4 }, { -18464, 10, -4 }, { -18917, 10, -4 }, { -3895, 10, -4 }, { -1707, 10, -4 }, { 154, 10, -3 }, { 1163, 10, -4 }, { -19332, 10, -4 }, { -19174, 10, -4 }, { -9624, 10, -4 }, { -8873, 10, -4 }, { -9593, 10, -4 }, { -7634, 10, -4 }, { -6736, 10, -4 }, { -6277, 10, -4 }, { -13099, 10, -4 }, { 2385, 10, -4 }, { -1419, 10, -3 }, { 4116, 10, -4 }, { -126, 10, -3 }, { -1315, 10, -4 }, { -10339, 10, -4 }, { 5143, 10, -4 }, { -11708, 10, -4 }, { 6597, 10, -4 }, { 1086, 10, -3 }, { 10997, 10, -4 }, { 10295, 10, -4 }, { 11062, 10, -4 }, { 22737, 10, -4 }, { -949, 10, -4 }, { 22806, 10, -4 }, { -879, 10, -4 }, { -16126, 10, -4 }, { -29488, 10, -4 }, { -28698, 10, -4 }, { -17352, 10, -4 }, { -1493, 10, -4 }, { -14721, 10, -4 }, { -11192, 10, -4 }, { 36, 10, -4 }, { -23828, 10, -4 }, { -25463, 10, -4 }, { -20262, 10, -4 }, { 7487, 10, -4 }, { -22378, 10, -4 }, { 10438, 10, -4 }, { -15346, 10, -4 }, { 12307, 10, -4 }, { -17955, 10, -4 }, { 14813, 10, -4 }, { -3524, 10, -4 }, { -4866, 10, -4 }, { -10306, 10, -4 }, { 32076, 10, -4 }, { -10364, 10, -4 } }, z { { -1808, 10, -4 }, { 14979, 10, -4 }, { -11917, 10, -4 }, { -9344, 10, -4 }, { 6908, 10, -4 }, { 7869, 10, -4 }, { -7674, 10, -4 }, { -2263, 10, -4 }, { 2551, 10, -4 }, { -6812, 10, -4 }, { 4415, 10, -4 }, { -761, 10, -4 }, { -178, 10, -4 }, { 49, 10, -2 }, { -5535, 10, -4 }, { -1148, 10, -4 }, { 527, 10, -4 }, { -10513, 10, -4 }, { 7846, 10, -4 }, { 8643, 10, -4 }, { -6916, 10, -4 }, { -1882, 10, -4 }, { 1873, 10, -4 }, { -10882, 10, -4 }, { 7477, 10, -4 }, { 9317, 10, -4 }, { -6243, 10, -4 }, { 3225, 10, -4 }, { -1565, 10, -4 }, { 5844, 10, -4 }, { -4139, 10, -4 }, { -323, 10, -4 }, { 4349, 10, -4 }, { -2745, 10, -4 }, { 1926, 10, -4 }, { -15499, 10, -4 }, { -4023, 10, -4 }, { 38, 10, -4 }, { 13569, 10, -4 }, { 2382, 10, -4 }, { 13788, 10, -4 }, { -15101, 10, -4 }, { -1658, 10, -4 }, { -16668, 10, -4 }, { 13213, 10, -4 }, { -17699, 10, -4 }, { 15248, 10, -4 }, { 14603, 10, -4 }, { -13323, 10, -4 }, { -18212, 10, -4 }, { 14752, 10, -4 }, { 15681, 10, -4 }, { -12296, 10, -4 }, { -9426, 10, -4 }, { 9084, 10, -4 }, { 7079, 10, -4 }, { -5445, 10, -4 }, { 2524, 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 "0001001600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1285102, 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 { 65974, 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 { "10 15 11600008747765222237", "10076449 9 18412266117184673176", "11061554 47 10015592701063244379", "11408170 108 17775291529879369542", "11409948 41 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"20156587 128 15719382898125940774", "2026 5 18340768143709754407", "20771845 65 18201719582904325800", "21057603 192 18336260139018405933", "21267235 1 18410009939992471065", "21792961 116 17967255295928588841", "232437 2 18411699885074371371", "23569917 315 18044380664167863651", "3991529 128 13182737061932196410", "4339292 15 18333167262939427325", "44389302 135 17203330009295494807", "54039377 194 18409449184793419828", "5719381 82 18334858324644791923", "57828716 8 17418086651768630927", "58902169 19 15575007199458242334", "5937810 71 12180109957604909639", "59521270 166 17676764298385202711", "636775 8 17458069283578235939", "6673363 416 11530480039747396719", "9663363 56 18410571786133476840", "9937071 3 18202568379714863134", "9962374 69 18059847411037382285" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68053, 10, -2 }, { 4578, 10, -2 }, { 239, 10, -2 }, { 99, 10, -2 }, { 785, 10, -2 }, { 18, 10, -1 }, { 0, 10, 0 }, { -3931, 10, -2 }, { 205, 10, -2 }, { -65, 10, -2 }, { 16, 10, -2 }, { -43, 10, -2 }, { -6, 10, -2 }, { 256, 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 { 1492181, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3693, 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 "2010.05.05" }, value ivec { 1, 4, 3, 2, 5, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.18", "10 0.37", "11 0.37", "12 0.41", "13 0.41", "14 0.25", "15 0.25", "16 0.09", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.09", "29 0.09", "3 -0.57", "30 0.54", "31 0.54", "32 0.18", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.82", "44 0.4", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.82", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "6 -0.7", "7 -0.7", "8 -0.55", "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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 8 donor", "1 9 donor", "3 4 6 12 cation", "3 5 7 13 cation", "5 4 6 10 12 14 rings", "5 5 7 11 13 15 rings", "6 16 18 19 22 24 25 rings", "6 17 20 21 23 26 27 rings", "6 28 29 32 33 34 35 rings" } } }, count { heavy-atom 35, 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 9 } } }