PC-Compounds ::= { { id { id cid 64882133 }, 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 }, element { cl, o, o, o, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21 }, aid2 { 18, 14, 7, 7, 9, 14, 24, 10, 32, 33, 19, 9, 10, 12, 13, 22, 23, 14, 15, 18, 16, 25, 17, 26, 19, 27, 17, 28, 29, 20, 21, 21, 30, 31 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -12025, 10, -4 }, { 4832, 10, -4 }, { -50899, 10, -4 }, { -32279, 10, -4 }, { 10353, 10, -4 }, { 18186, 10, -4 }, { -38806, 10, -4 }, { 31748, 10, -4 }, { 24421, 10, -4 }, { 25027, 10, -4 }, { -12491, 10, -4 }, { 45596, 10, -4 }, { 30943, 10, -4 }, { 1555, 10, -4 }, { -18872, 10, -4 }, { 52118, 10, -4 }, { 44792, 10, -4 }, { -19546, 10, -4 }, { -32307, 10, -4 }, { -32983, 10, -4 }, { -39363, 10, -4 }, { 3244, 10, -3 }, { 18058, 10, -4 }, { 6131, 10, -4 }, { 51459, 10, -4 }, { 26036, 10, -4 }, { -13227, 10, -4 }, { 62899, 10, -4 }, { 49883, 10, -4 }, { -3862, 10, -3 }, { -49837, 10, -4 }, { 13904, 10, -4 }, { 10517, 10, -4 } }, y { { 33911, 10, -4 }, { 20192, 10, -4 }, { -18273, 10, -4 }, { -25515, 10, -4 }, { 1406, 10, -4 }, { -29709, 10, -4 }, { -16726, 10, -4 }, { -9268, 10, -4 }, { 609, 10, -4 }, { -19313, 10, -4 }, { 9164, 10, -4 }, { -9883, 10, -4 }, { 9873, 10, -4 }, { 1077, 10, -3 }, { -2698, 10, -4 }, { -617, 10, -4 }, { 926, 10, -3 }, { 19077, 10, -4 }, { -465, 10, -3 }, { 17127, 10, -4 }, { 5264, 10, -4 }, { -24211, 10, -4 }, { -14429, 10, -4 }, { -5623, 10, -4 }, { -17524, 10, -4 }, { 17777, 10, -4 }, { -10293, 10, -4 }, { -1099, 10, -4 }, { 16458, 10, -4 }, { 24757, 10, -4 }, { 4091, 10, -4 }, { -36356, 10, -4 }, { -25624, 10, -4 } }, z { { -10478, 10, -4 }, { 11918, 10, -4 }, { 2124, 10, -4 }, { 11224, 10, -4 }, { -1014, 10, -4 }, { -7234, 10, -4 }, { 5096, 10, -4 }, { -6135, 10, -4 }, { 447, 10, -4 }, { -14922, 10, -4 }, { 987, 10, -4 }, { -4579, 10, -4 }, { 8583, 10, -4 }, { 4554, 10, -4 }, { 4608, 10, -4 }, { 3559, 10, -4 }, { 10139, 10, -4 }, { -5834, 10, -4 }, { 1406, 10, -4 }, { -9035, 10, -4 }, { -5415, 10, -4 }, { -21356, 10, -4 }, { -21835, 10, -4 }, { -701, 10, -3 }, { -9615, 10, -4 }, { 14068, 10, -4 }, { 9981, 10, -4 }, { 4777, 10, -4 }, { 16484, 10, -4 }, { -14345, 10, -4 }, { -8072, 10, -4 }, { -13667, 10, -4 }, { -191, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03DE05D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 681, 10, -1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45752, 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 18269258215012528224", "10366900 7 18271795792305145012", "1100329 8 13727389401387416491", "12173636 292 17828196597966516429", "12236239 1 16226043362480126889", "12363563 72 18115035215566379619", "13402501 40 18412826914695068355", "13544653 18 18202845465456322325", "13911882 115 18273224109834433582", "14386348 63 18413672404803008623", "15099037 37 18335134306273694604", "15375358 24 18412258402827037694", "15961568 22 17967813907797172196", "17349148 13 16370728102063860552", "1813 80 18114759212784322037", "19141452 34 18271248326426315483", "200 152 17489296456518970500", "20261772 1 17988360472504259638", "20403669 9 18336548308671951211", "20645477 56 18190743025090093373", "20645477 70 17632006434622470420", "20693207 138 18126578829332791590", "21033650 10 17314804983698993828", "21065201 7 18261667070094862456", "21079973 296 18409446990159927304", "21728266 224 17895459372039791080", "221490 88 18128822945861765318", "22393880 68 18192152603529083982", "23402539 116 17967806146104640292", "23557571 272 18334857199352856469", "23559900 14 18266454322347563260", "2871803 45 18200592493480204990", "474229 33 18343299288981724470", "4921388 177 18187087222010143177", "5104073 3 18201716194432351602", "6913067 236 18269255972147951388", "7399639 24 18341599460879506376", "9709674 26 18269273456843671694" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40149, 10, -2 }, { 1024, 10, -2 }, { 302, 10, -2 }, { 112, 10, -2 }, { 289, 10, -2 }, { 13, 10, -2 }, { 1, 10, -1 }, { 359, 10, -2 }, { -63, 10, -2 }, { -226, 10, -2 }, { 54, 10, -2 }, { 31, 10, -2 }, { 0, 10, 0 }, { 241, 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 { 85407, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2239, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 11, 5, 6, 4, 8, 2, 7, 3, 9, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "10 0.41", "11 0.09", "12 -0.15", "13 -0.15", "14 0.54", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 0.13", "2 -0.57", "20 -0.15", "21 -0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.36", "33 0.36", "4 -0.52", "5 -0.55", "6 -0.99", "7 0.91", "8 -0.14", "9 0.12" } }, { 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 { 5, 10, 0 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 11 15 18 19 20 21 rings", "6 8 9 12 13 16 17 rings" } } }, count { heavy-atom 21, 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 2 } } }