PC-Compounds ::= { { id { id cid 21229396 }, 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 }, element { br, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 19, 21, 10, 11, 12, 9, 10, 11, 11, 12, 26, 10, 12, 13, 15, 16, 14, 25, 19, 20, 17, 27, 18, 28, 21, 29, 21, 30, 22, 23, 31, 24, 32, 24, 33, 34 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 10, lbottom 12, right 13, rtop 14, rbottom 25, parity same, 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 }, conformers { { x { { 30161, 10, -4 }, { -5324, 10, -3 }, { 4547, 10, -4 }, { -26175, 10, -4 }, { 1801, 10, -3 }, { -11549, 10, -4 }, { -4193, 10, -4 }, { 12231, 10, -4 }, { -22381, 10, -4 }, { 1583, 10, -4 }, { -14899, 10, -4 }, { 9321, 10, -4 }, { 25073, 10, -4 }, { 29831, 10, -4 }, { -22593, 10, -4 }, { -32592, 10, -4 }, { -33022, 10, -4 }, { -43017, 10, -4 }, { 32471, 10, -4 }, { 31688, 10, -4 }, { -43235, 10, -4 }, { 36971, 10, -4 }, { 36182, 10, -4 }, { 38826, 10, -4 }, { 33136, 10, -4 }, { -6626, 10, -4 }, { -14744, 10, -4 }, { -32522, 10, -4 }, { -33202, 10, -4 }, { -50959, 10, -4 }, { 29692, 10, -4 }, { 39084, 10, -4 }, { 37627, 10, -4 }, { 42326, 10, -4 } }, y { { 3186, 10, -4 }, { 27542, 10, -4 }, { 7187, 10, -4 }, { -27648, 10, -4 }, { -38032, 10, -4 }, { -9498, 10, -4 }, { -32147, 10, -4 }, { -14906, 10, -4 }, { 127, 10, -4 }, { -452, 10, -3 }, { -23245, 10, -4 }, { -29368, 10, -4 }, { -11036, 10, -4 }, { 2869, 10, -4 }, { 10027, 10, -4 }, { -511, 10, -4 }, { 19285, 10, -4 }, { 8749, 10, -4 }, { 10331, 10, -4 }, { 8566, 10, -4 }, { 18646, 10, -4 }, { 23488, 10, -4 }, { 21725, 10, -4 }, { 29184, 10, -4 }, { -18332, 10, -4 }, { -41998, 10, -4 }, { 10607, 10, -4 }, { -8115, 10, -4 }, { 26984, 10, -4 }, { 8268, 10, -4 }, { 2902, 10, -4 }, { 29467, 10, -4 }, { 26161, 10, -4 }, { 39429, 10, -4 } }, z { { -26674, 10, -4 }, { -894, 10, -4 }, { 4532, 10, -4 }, { -3221, 10, -4 }, { 1019, 10, -4 }, { 475, 10, -4 }, { 222, 10, -4 }, { 1563, 10, -4 }, { 12, 10, -3 }, { 2147, 10, -4 }, { -783, 10, -4 }, { 967, 10, -4 }, { 1722, 10, -4 }, { 2266, 10, -4 }, { -9707, 10, -4 }, { 9603, 10, -4 }, { -10052, 10, -4 }, { 9258, 10, -4 }, { -9219, 10, -4 }, { 14863, 10, -4 }, { -569, 10, -4 }, { -8108, 10, -4 }, { 15978, 10, -4 }, { 449, 10, -3 }, { 1366, 10, -4 }, { -398, 10, -4 }, { -17204, 10, -4 }, { 17369, 10, -4 }, { -17709, 10, -4 }, { 16651, 10, -4 }, { 23931, 10, -4 }, { -16938, 10, -4 }, { 25785, 10, -4 }, { 5357, 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 "0143EF5400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 891541, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40597, 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 { "10165383 225 18337128790354619372", "10411042 1 17402892220214494811", "10498660 4 18342742956787299848", "10670039 82 18118692243181124364", "11582403 64 17057485337068886664", "11640471 11 17243578891382620996", "12107183 9 18264187220008716352", "12173636 292 18338794649202018479", "12390115 104 18197510712342593920", "12730499 353 18338806628493586945", "12788726 201 17831584545156635086", "13134695 92 17907568134604102870", "13140716 1 18409441484202148090", "13583140 156 16661184984671497545", "13878862 14 17974553712132685701", "13965767 371 18114449107365894132", "14178342 30 18263358251763723778", "14341114 328 16443357514830710573", "14468879 13 18260554428709839081", "14848178 96 18341612594588882209", "151778 21 18336834103974142488", "15342168 16 18410011001482285565", "15961568 22 16539885024098165784", "17134986 127 18410580569700488326", "17980427 23 17982697876026260538", "18186145 218 18272098214016530856", "18785283 64 18263645065342715427", "19784866 34 18342733035444429688", "20510252 161 18126850636079870146", "21860390 5 17840867369690304271", "21864079 5 18042695077200245612", "22149856 69 18335718122433780897", "23557571 272 18055364779846695004", "23558518 356 18261384598243342178", "23559900 14 18045221544609661627", "283562 15 18123178271881430843", "469060 322 17975146640757022411", "474 4 18340481179948968377", "49207404 50 18187656781891768633", "495365 180 18339351955769048001", "5048184 11 18409731797926076388", "5104073 3 18262805034965701945", "5252454 2 18337403676893637485", "633830 44 17845947238254960641", "7064713 232 18334852861377969276", "7808743 9 18119535585779952036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46501, 10, -2 }, { 898, 10, -2 }, { 399, 10, -2 }, { 147, 10, -2 }, { 513, 10, -2 }, { 269, 10, -2 }, { -69, 10, -2 }, { -913, 10, -2 }, { 32, 10, -2 }, { 22, 10, -2 }, { 17, 10, -2 }, { -165, 10, -2 }, { -66, 10, -2 }, { 66, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1009762, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2571, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "34", "1 -0.11", "10 0.62", "11 0.69", "12 0.62", "13 -0.18", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.11", "2 -0.19", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.24", "7 -0.49", "8 0.03", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 14 19 20 22 23 24 rings", "6 6 7 8 10 11 12 rings", "6 9 15 16 17 18 21 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }