PC-Compounds ::= { { id { id cid 68977055 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 9, 16, 7, 9, 29, 14, 38, 39, 24, 26, 9, 10, 11, 14, 15, 12, 13, 16, 12, 27, 13, 28, 30, 31, 17, 18, 32, 20, 19, 33, 19, 34, 35, 21, 36, 22, 37, 23, 24, 25, 40, 41, 26, 42, 43 }, order { double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single } }, stereo { planar { left 20, ltop 16, lbottom 36, right 21, rtop 22, rbottom 37, parity any, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 31497, 10, -4 }, { -26984, 10, -4 }, { 38112, 10, -4 }, { 53921, 10, -4 }, { -69202, 10, -4 }, { 15253, 10, -4 }, { 51875, 10, -4 }, { -109, 10, -2 }, { 28885, 10, -4 }, { 12852, 10, -4 }, { 4578, 10, -4 }, { -224, 10, -4 }, { -8497, 10, -4 }, { 59598, 10, -4 }, { 57686, 10, -4 }, { -24532, 10, -4 }, { 73132, 10, -4 }, { 7122, 10, -3 }, { 78941, 10, -4 }, { -35601, 10, -4 }, { -48285, 10, -4 }, { -5976, 10, -3 }, { -71631, 10, -4 }, { -5906, 10, -3 }, { -8229, 10, -3 }, { -80582, 10, -4 }, { 20835, 10, -4 }, { 6228, 10, -4 }, { 34597, 10, -4 }, { -1895, 10, -4 }, { -16472, 10, -4 }, { 52471, 10, -4 }, { 79269, 10, -4 }, { 75762, 10, -4 }, { 89479, 10, -4 }, { -32934, 10, -4 }, { -50725, 10, -4 }, { 59773, 10, -4 }, { 44249, 10, -4 }, { -72738, 10, -4 }, { -50276, 10, -4 }, { -91637, 10, -4 }, { -88592, 10, -4 } }, y { { 1645, 10, -3 }, { -25363, 10, -4 }, { -1028, 10, -4 }, { -17581, 10, -4 }, { 21302, 10, -4 }, { 1126, 10, -4 }, { 1626, 10, -4 }, { -8583, 10, -4 }, { 6186, 10, -4 }, { -12427, 10, -4 }, { 9824, 10, -4 }, { -1728, 10, -3 }, { 4969, 10, -4 }, { -6476, 10, -4 }, { 12543, 10, -4 }, { -13644, 10, -4 }, { -3664, 10, -4 }, { 15358, 10, -4 }, { 7255, 10, -4 }, { -4469, 10, -4 }, { -8805, 10, -4 }, { -618, 10, -4 }, { -6543, 10, -4 }, { 1322, 10, -3 }, { 1438, 10, -4 }, { 15184, 10, -4 }, { -19655, 10, -4 }, { 20414, 10, -4 }, { -888, 10, -3 }, { -27878, 10, -4 }, { 12024, 10, -4 }, { 19273, 10, -4 }, { -9894, 10, -4 }, { 23847, 10, -4 }, { 9445, 10, -4 }, { 5465, 10, -4 }, { -18988, 10, -4 }, { -23297, 10, -4 }, { -20162, 10, -4 }, { -17355, 10, -4 }, { 1869, 10, -3 }, { -2961, 10, -4 }, { 21849, 10, -4 } }, z { { 13509, 10, -4 }, { 1011, 10, -3 }, { -681, 10, -4 }, { -17694, 10, -4 }, { -6135, 10, -4 }, { 6993, 10, -4 }, { -2732, 10, -4 }, { 6913, 10, -4 }, { 7025, 10, -4 }, { 4724, 10, -4 }, { 9222, 10, -4 }, { 4685, 10, -4 }, { 9182, 10, -4 }, { -11055, 10, -4 }, { 372, 10, -3 }, { 6863, 10, -4 }, { -12924, 10, -4 }, { 1849, 10, -4 }, { -6473, 10, -4 }, { 2481, 10, -4 }, { 2014, 10, -4 }, { -2282, 10, -4 }, { -6441, 10, -4 }, { -2313, 10, -4 }, { -10448, 10, -4 }, { -10113, 10, -4 }, { 3331, 10, -4 }, { 11036, 10, -4 }, { -6026, 10, -4 }, { 2942, 10, -4 }, { 11311, 10, -4 }, { 10362, 10, -4 }, { -19381, 10, -4 }, { 6877, 10, -4 }, { -7926, 10, -4 }, { -889, 10, -4 }, { 4939, 10, -4 }, { -23651, 10, -4 }, { -16458, 10, -4 }, { -6632, 10, -4 }, { 95, 10, -3 }, { -13731, 10, -4 }, { -13137, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041C819F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1001735, 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 { 45674, 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 11891334248842999225", "106641 1 8790881878590641062", "10669705 176 18407759240333920407", "10670039 82 18410009906450514209", "10835480 77 18271528714749952896", "10951579 204 18190754041823782708", "11135609 127 18266177413391269124", "11386260 185 18130782408152143560", "11456790 92 12901817351341352028", "11973863 73 13829865612691396967", "12670543 26 18342741805746250107", "13177829 20 11963394042067745533", "13540713 4 17983009243774346523", "14150022 121 11602809182581158719", "14251757 52 17603585222737984852", "14294032 229 17531805736470602268", "14849402 71 13262978332872363575", "15183329 4 18342177739090691603", "15188451 53 13614524052102562690", "15198563 99 18342466893834067356", "15461852 350 18410853309341706855", "15510800 12 12391231677425818229", "15706992 2 15719685285340601037", "1577012 14 18040989627807951003", "1818759 1 14045745949769488861", "190975 80 8646480813143757489", "19841028 212 13613978664096901284", "21095123 293 16370728123322445988", "21130935 74 9222969070391949180", "21150785 3 17489870444437797447", "21344244 246 16630255714161381030", "21585482 111 18042398025237587021", "21792961 116 18412832386905260643", "22149856 69 10737556160280135063", "2215653 11 18059861679488458130", "22224240 67 12179843905602128753", "23559900 14 18059573658643868440", "23576562 1 18265891548572223709", "3009799 131 18343585157203427560", "3092352 35 16660361501949167082", "3633792 109 18201723946331537616", "3711267 37 16805328773235583781", "4073 2 17676489441436728675", "474113 269 18339643314484209470", "5104073 3 8141548802485639471", "5219985 9 14764630815332018851", "5758199 1 16949999227704913521", "5937810 71 18271810065336616361", "59682541 35 8502368923645093758", "59682541 52 17989208127450063206", "5969126 39 15626227892681767801", "59755656 215 18410575067557283706", "6081469 158 18335709317655787726", "68570916 9 11747522551714630019", "9953998 17 10881399829804367461" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50839, 10, -2 }, { 2711, 10, -2 }, { 188, 10, -2 }, { 121, 10, -2 }, { 1018, 10, -2 }, { 17, 10, -2 }, { -21, 10, -2 }, { -1024, 10, -2 }, { -1364, 10, -2 }, { 106, 10, -2 }, { 13, 10, -2 }, { -8, 10, -1 }, { 11, 10, -2 }, { 224, 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 { 1107235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2736, 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 { 2, 57, 90, 86, 10, 9, 48, 88, 5, 55, 6, 74, 51, 91, 98, 47, 4, 59, 22, 65, 101, 79, 62, 38, 17, 32, 63, 37, 53, 45, 61, 56, 78, 24, 31, 69, 42, 12, 72, 68, 60, 49, 13, 14, 44, 64, 87, 73, 70, 58, 41, 11, 67, 77, 26, 36, 19, 85, 35, 21, 34, 28, 27, 83, 8, 3, 66, 29, 16, 81, 7, 82, 71, 52, 46, 39, 25, 33, 50, 96, 99, 89, 97, 76, 18, 20, 80, 84, 23, 92, 40, 100, 1, 95, 93, 30, 75, 15, 54, 94, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.15", "16 0.47", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.18", "22 0.03", "23 -0.15", "24 0.16", "25 -0.15", "26 0.16", "27 0.15", "28 0.15", "29 0.37", "3 -0.55", "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 0.4", "39 0.4", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.62", "6 0.09", "7 0.12", "8 0.09", "9 0.54" } }, { 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 { 6, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 5 22 23 24 25 26 rings", "6 6 8 10 11 12 13 rings", "6 7 14 15 17 18 19 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }