PC-Compounds ::= { { id { id cid 51359072 }, 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 }, element { f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 22, 14, 25, 5, 6, 11, 6, 8, 7, 8, 9, 12, 27, 28, 14, 10, 15, 13, 16, 13, 29, 17, 18, 30, 21, 19, 31, 20, 32, 22, 33, 23, 34, 20, 35, 36, 24, 37, 26, 26, 38, 25, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 58146, 10, -4 }, { 24477, 10, -4 }, { -11141, 10, -4 }, { -11937, 10, -4 }, { 147, 10, -3 }, { -18927, 10, -4 }, { 12731, 10, -4 }, { 714, 10, -4 }, { -33034, 10, -4 }, { -38023, 10, -4 }, { -16109, 10, -4 }, { 22551, 10, -4 }, { -28984, 10, -4 }, { 11889, 10, -4 }, { -4149, 10, -3 }, { -51442, 10, -4 }, { 36115, 10, -4 }, { 17991, 10, -4 }, { -54864, 10, -4 }, { -59814, 10, -4 }, { 11119, 10, -4 }, { 4512, 10, -3 }, { 26994, 10, -4 }, { 24065, 10, -4 }, { 31824, 10, -4 }, { 40558, 10, -4 }, { 18062, 10, -4 }, { 937, 10, -3 }, { -9379, 10, -4 }, { -32922, 10, -4 }, { -37829, 10, -4 }, { -55504, 10, -4 }, { 39839, 10, -4 }, { 7498, 10, -4 }, { -61461, 10, -4 }, { -70241, 10, -4 }, { 2389, 10, -4 }, { 23449, 10, -4 }, { 27334, 10, -4 }, { 42193, 10, -4 }, { 47571, 10, -4 } }, y { { 12403, 10, -4 }, { -20043, 10, -4 }, { 4738, 10, -4 }, { -15493, 10, -4 }, { -512, 10, -4 }, { -474, 10, -3 }, { 6622, 10, -4 }, { -12925, 10, -4 }, { -1754, 10, -4 }, { 10784, 10, -4 }, { 17019, 10, -4 }, { 12874, 10, -4 }, { 20309, 10, -4 }, { -22399, 10, -4 }, { -10802, 10, -4 }, { 14003, 10, -4 }, { 9704, 10, -4 }, { 21782, 10, -4 }, { -7445, 10, -4 }, { 489, 10, -3 }, { -34811, 10, -4 }, { 15441, 10, -4 }, { 27521, 10, -4 }, { -40443, 10, -4 }, { -31071, 10, -4 }, { 24348, 10, -4 }, { -386, 10, -4 }, { 14524, 10, -4 }, { 23908, 10, -4 }, { 29869, 10, -4 }, { -20452, 10, -4 }, { 2355, 10, -3 }, { 2828, 10, -4 }, { 24472, 10, -4 }, { -14465, 10, -4 }, { 7412, 10, -4 }, { -39351, 10, -4 }, { 34473, 10, -4 }, { -5012, 10, -3 }, { -30736, 10, -4 }, { 28817, 10, -4 } }, z { { -2754, 10, -4 }, { 5633, 10, -4 }, { 7137, 10, -4 }, { -232, 10, -3 }, { 8209, 10, -4 }, { 666, 10, -4 }, { 14562, 10, -4 }, { 233, 10, -3 }, { -1852, 10, -4 }, { 2501, 10, -4 }, { 11378, 10, -4 }, { 4766, 10, -4 }, { 9337, 10, -4 }, { 1085, 10, -4 }, { -8311, 10, -4 }, { 281, 10, -4 }, { 5506, 10, -4 }, { -4952, 10, -4 }, { -10457, 10, -4 }, { -6185, 10, -4 }, { -4796, 10, -4 }, { -3471, 10, -4 }, { -13928, 10, -4 }, { -3797, 10, -4 }, { 2623, 10, -4 }, { -1319, 10, -3 }, { 21123, 10, -4 }, { 21368, 10, -4 }, { 16323, 10, -4 }, { 12596, 10, -4 }, { -11712, 10, -4 }, { 3525, 10, -4 }, { 13049, 10, -4 }, { -5668, 10, -4 }, { -15478, 10, -4 }, { -7902, 10, -4 }, { -9279, 10, -4 }, { -21482, 10, -4 }, { -7316, 10, -4 }, { 5631, 10, -4 }, { -20175, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FAD6000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 512043, 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 { 35656, 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 { "10190108 129 17979922936833506879", "10693767 8 18130793300784961390", "10759866 29 18342455937513776935", "11045515 52 17760091709570254310", "11963148 33 18194108841179997195", "12422481 6 18047445878545144720", "12788726 201 17417818292930809201", "13009979 54 17771910428480997955", "133893 2 18194705699202628248", "13540713 5 18058454201657519905", "13583140 156 16877940589926954105", "15475509 35 12391229470002376405", "15961568 22 17676482848282030237", "16752209 62 18051971725655000674", "167882 2 18336271171749105990", "17492 89 18341327787255723639", "17818456 19 17556301661726076905", "1813 80 18047748196355038346", "18681886 176 18265607865724340544", "19591789 44 17691688209304508795", "20554085 129 18058996394181836016", "20612939 158 18338794516559191847", "21033648 144 17678448877866826333", "21344244 246 18412549791042526718", "22149856 69 18343027701410165691", "22393880 68 17845644975662566871", "23366157 5 18262237707533672723", "23522609 53 17988380204375392953", "23559900 14 18199172998215169579", "25147074 1 18059300847069900177", "266924 1 18130232558043413393", "312423 11 18201163144415613139", "350125 39 18198340655006825281", "38695281 34 18410575123719049158", "397830 11 17968395476844648105", "4017518 198 18201446905017026582", "4280585 95 17905040357546068434", "46194498 28 18189046517581975319", "474 4 18260266364804785961", "59554788 191 17983569707152764359", "59755656 215 18411700984707175788", "633830 44 18041836208869609945", "67856867 119 18340761555271548483", "9981440 41 18265052607756159618" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51196, 10, -2 }, { 1118, 10, -2 }, { 409, 10, -2 }, { 113, 10, -2 }, { 881, 10, -2 }, { 367, 10, -2 }, { -3, 10, -2 }, { -451, 10, -2 }, { -337, 10, -2 }, { -562, 10, -2 }, { -85, 10, -2 }, { -15, 10, -2 }, { -53, 10, -2 }, { -167, 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 { 1160491, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2693, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 37, 34, 3, 47, 44, 21, 56, 49, 33, 55, 43, 24, 46, 38, 7, 16, 27, 6, 25, 48, 23, 36, 32, 54, 42, 28, 31, 9, 15, 5, 17, 8, 39, 29, 19, 30, 10, 11, 22, 13, 26, 4, 40, 20, 14, 52, 45, 51, 53, 50, 41, 2, 18, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 0.03", "11 -0.18", "12 -0.14", "13 -0.18", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.01", "26 -0.15", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.33", "6 0.13", "7 0.32", "8 0.23", "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 { 3, 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 { "7", "1 2 acceptor", "3 3 4 6 cation", "5 2 14 21 24 25 rings", "5 3 4 5 6 8 rings", "6 12 17 18 22 23 26 rings", "6 3 6 9 10 11 13 rings", "6 9 10 15 16 19 20 rings" } } }, count { heavy-atom 26, 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 1 } } }