PC-Compounds ::= { { id { id cid 377410 }, 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 }, element { cl, o, o, o, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 9, 10, 16, 8, 16, 25, 7, 9, 12, 10, 13, 9, 11, 11, 14, 23, 15, 24, 15, 26, 27, 17, 18, 19, 20, 28, 21, 29, 22, 30, 22, 31, 32 }, order { single, double, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 1836, 10, -4 }, { 4745, 10, -4 }, { 30783, 10, -4 }, { -14582, 10, -4 }, { -10124, 10, -4 }, { 25394, 10, -4 }, { 32176, 10, -4 }, { 347, 10, -3 }, { 10713, 10, -4 }, { 24802, 10, -4 }, { 10033, 10, -4 }, { 32547, 10, -4 }, { 46115, 10, -4 }, { 46431, 10, -4 }, { 53204, 10, -4 }, { -18345, 10, -4 }, { -32886, 10, -4 }, { -42203, 10, -4 }, { -37215, 10, -4 }, { -5585, 10, -3 }, { -50862, 10, -4 }, { -6018, 10, -3 }, { 27499, 10, -4 }, { 51633, 10, -4 }, { -14398, 10, -4 }, { 51965, 10, -4 }, { 64015, 10, -4 }, { -39031, 10, -4 }, { -30252, 10, -4 }, { -63106, 10, -4 }, { -54238, 10, -4 }, { -70806, 10, -4 } }, y { { 31307, 10, -4 }, { -19042, 10, -4 }, { 2717, 10, -3 }, { -9244, 10, -4 }, { 3874, 10, -4 }, { -8226, 10, -4 }, { 3825, 10, -4 }, { 4519, 10, -4 }, { -8453, 10, -4 }, { 16595, 10, -4 }, { 16061, 10, -4 }, { -20257, 10, -4 }, { 3852, 10, -4 }, { -20187, 10, -4 }, { -8153, 10, -4 }, { -3005, 10, -4 }, { -2378, 10, -4 }, { -3708, 10, -4 }, { -443, 10, -4 }, { -3103, 10, -4 }, { 163, 10, -4 }, { -1168, 10, -4 }, { -29776, 10, -4 }, { 13103, 10, -4 }, { 11607, 10, -4 }, { -29525, 10, -4 }, { -8115, 10, -4 }, { -5173, 10, -4 }, { 42, 10, -3 }, { -4129, 10, -4 }, { 1621, 10, -4 }, { -706, 10, -4 } }, z { { -62, 10, -4 }, { -4722, 10, -4 }, { 2344, 10, -4 }, { 14764, 10, -4 }, { -3912, 10, -4 }, { -1663, 10, -4 }, { 178, 10, -4 }, { -2534, 10, -4 }, { -3105, 10, -4 }, { 72, 10, -3 }, { -765, 10, -4 }, { -2153, 10, -4 }, { 1529, 10, -4 }, { -801, 10, -4 }, { 1036, 10, -4 }, { 4872, 10, -4 }, { 1867, 10, -4 }, { 12163, 10, -4 }, { -11249, 10, -4 }, { 934, 10, -3 }, { -14073, 10, -4 }, { -3778, 10, -4 }, { -3576, 10, -4 }, { 2972, 10, -4 }, { -8965, 10, -4 }, { -1182, 10, -4 }, { 2086, 10, -4 }, { 22454, 10, -4 }, { -19544, 10, -4 }, { 17356, 10, -4 }, { -24292, 10, -4 }, { -5977, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0005C24200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 775288, 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 { 35545, 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 { "10411042 1 18195810666204300086", "10688039 33 18187366493473933252", "11471102 20 18410855473561657478", "11545043 162 17313111873536848145", "11578080 2 13047386115036967940", "11796584 16 16950282888688525170", "12011746 2 18409173199365142438", "12107183 9 17339016139453408403", "12166972 35 18060136561511119161", "12236239 1 17489586770775428551", "12403259 415 17822006519490167909", "12516196 113 18411979156722056347", "12596602 18 16630519652854965602", "12616971 3 17917714612946950789", "13134695 92 18341331175473119949", "13140716 1 18196083568420487184", "13402501 40 18187364320135623903", "13533116 47 18343865536699948160", "13544592 145 17967814959329896611", "13782708 43 17749963270970420611", "13862211 1 18340201904296355934", "13911852 28 18124314909269933950", "14170010 4 18410854378218558801", "14386348 63 18040156218872918531", "14573314 32 17749105561067813255", "14790565 3 17471018446303552292", "15081414 286 18334579095920737669", "15788980 27 18261109677670957463", "17349148 13 17988649596743572451", "17357779 13 18261947466581335300", "17844677 252 18409733954653708957", "1813 80 18130239146496547028", "18222031 100 18201720613848521718", "192875 21 18131073744351874425", "200 152 18202560662148651289", "20028762 73 18060413612287127454", "20511986 3 17631999893476838343", "20612939 158 18412543236600270141", "20645477 70 18408885152587230850", "20832881 197 18187925023815881523", "21033648 29 17894899746581259573", "21033650 10 15840177496195520563", "21065201 7 17022902384907950075", "21267235 1 18340492162976994142", "21279426 13 18044089060122166087", "21641784 216 18115326479096013580", "221357 26 18334849499040932469", "2215653 11 18187361026201721447", "22182313 1 18190437455542037700", "22224240 67 18130213948656800178", "23175994 123 18261115166739427509", "23184049 59 18342462551320242542", "23402539 116 18271806787800906121", "23557571 272 17167857531010780869", "23559900 14 17894352202274309780", "2871803 45 18260547775900468426", "3004659 81 17749109968189594346", "335352 9 18412263961232254342", "345986 75 18058442115155332146", "34797466 226 16443359679488687166", "4015057 19 18339075012573334305", "465052 167 18412549799358005102", "5104073 3 18341332313718309019", "5283173 99 17969496013861890189", "67856867 119 17846210115933479137", "7471813 234 17846212263296067713", "7495541 125 18114473352361087747", "8863177 126 17969236684100639259", "9709674 26 18043817691599414675", "9971528 1 18412821412710015392", "9981440 41 17190644097553129465" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43203, 10, -2 }, { 1277, 10, -2 }, { 23, 10, -1 }, { 99, 10, -2 }, { 997, 10, -2 }, { 163, 10, -2 }, { -4, 10, -2 }, { -399, 10, -2 }, { 16, 10, -2 }, { -306, 10, -2 }, { 0, 10, 0 }, { 137, 10, -2 }, { -14, 10, -2 }, { 46, 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 { 950604, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2321, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 1, 4, 3, 5, 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 { "32", "1 -0.14", "10 0.47", "11 0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.54", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.54", "6 0.09", "7 0.09", "8 0.12", "9 0.47" } }, { 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", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 17 18 19 20 21 22 rings", "6 6 7 12 13 14 15 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 22, 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 4 } } }