PC-Compounds ::= { { id { id cid 2997571 }, 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, 44 }, element { cl, s, o, o, o, n, n, n, n, n, n, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 15, 15, 15, 17, 18, 18, 18, 20, 20, 20, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 25, 21, 24, 14, 16, 19, 12, 15, 17, 13, 16, 18, 14, 16, 20, 13, 17, 19, 21, 39, 21, 22, 13, 14, 19, 30, 31, 32, 33, 34, 35, 36, 37, 38, 23, 24, 25, 26, 40, 27, 28, 41, 29, 42, 29, 43, 44 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -44955, 10, -4 }, { -32016, 10, -4 }, { 2612, 10, -3 }, { 62633, 10, -4 }, { 711, 10, -4 }, { 25893, 10, -4 }, { 5277, 10, -3 }, { 44421, 10, -4 }, { 40392, 10, -4 }, { -8502, 10, -4 }, { -27415, 10, -4 }, { 34037, 10, -4 }, { 42813, 10, -4 }, { 34084, 10, -4 }, { 14888, 10, -4 }, { 53965, 10, -4 }, { 30112, 10, -4 }, { 61884, 10, -4 }, { 1638, 10, -4 }, { 45494, 10, -4 }, { -21988, 10, -4 }, { -40923, 10, -4 }, { -49778, 10, -4 }, { -45282, 10, -4 }, { -52325, 10, -4 }, { -55954, 10, -4 }, { -60983, 10, -4 }, { -64611, 10, -4 }, { -67125, 10, -4 }, { 14135, 10, -4 }, { 17142, 10, -4 }, { 25339, 10, -4 }, { 69152, 10, -4 }, { 67262, 10, -4 }, { 56084, 10, -4 }, { 37979, 10, -4 }, { 55478, 10, -4 }, { 44411, 10, -4 }, { -6211, 10, -4 }, { -55267, 10, -4 }, { -54112, 10, -4 }, { -6305, 10, -3 }, { -69392, 10, -4 }, { -73864, 10, -4 } }, y { { 2077, 10, -3 }, { -25147, 10, -4 }, { 1554, 10, -4 }, { 23822, 10, -4 }, { -4694, 10, -4 }, { -15043, 10, -4 }, { 6488, 10, -4 }, { 12856, 10, -4 }, { -12134, 10, -4 }, { -19738, 10, -4 }, { -6701, 10, -4 }, { -4752, 10, -4 }, { -3182, 10, -4 }, { 3119, 10, -4 }, { -20711, 10, -4 }, { 15038, 10, -4 }, { -19155, 10, -4 }, { 7778, 10, -4 }, { -13919, 10, -4 }, { 21551, 10, -4 }, { -16089, 10, -4 }, { -6454, 10, -4 }, { 2904, 10, -4 }, { -15704, 10, -4 }, { 15527, 10, -4 }, { -841, 10, -4 }, { 24335, 10, -4 }, { 7969, 10, -4 }, { 20556, 10, -4 }, { -31292, 10, -4 }, { -20268, 10, -4 }, { -27243, 10, -4 }, { 15782, 10, -4 }, { -166, 10, -3 }, { 1002, 10, -3 }, { 19375, 10, -4 }, { 20363, 10, -4 }, { 31939, 10, -4 }, { -27389, 10, -4 }, { -17383, 10, -4 }, { -10607, 10, -4 }, { 34185, 10, -4 }, { 503, 10, -3 }, { 27415, 10, -4 } }, z { { -17645, 10, -4 }, { -1841, 10, -3 }, { -21042, 10, -4 }, { -1739, 10, -4 }, { 7418, 10, -4 }, { 3843, 10, -4 }, { 10244, 10, -4 }, { -11581, 10, -4 }, { 20526, 10, -4 }, { -8161, 10, -4 }, { -893, 10, -4 }, { 76, 10, -4 }, { 10455, 10, -4 }, { -11826, 10, -4 }, { -3579, 10, -4 }, { -996, 10, -4 }, { 16222, 10, -4 }, { 21548, 10, -4 }, { -611, 10, -4 }, { -23249, 10, -4 }, { -8025, 10, -4 }, { -3773, 10, -4 }, { 2536, 10, -4 }, { -13028, 10, -4 }, { -2898, 10, -4 }, { 14499, 10, -4 }, { 3584, 10, -4 }, { 20981, 10, -4 }, { 15524, 10, -4 }, { -797, 10, -4 }, { -14269, 10, -4 }, { 21586, 10, -4 }, { 19952, 10, -4 }, { 22875, 10, -4 }, { 30553, 10, -4 }, { -3087, 10, -3 }, { -2758, 10, -3 }, { -19972, 10, -4 }, { -14456, 10, -4 }, { -16825, 10, -4 }, { 18925, 10, -4 }, { -524, 10, -4 }, { 3028, 10, -3 }, { 20574, 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 "002DBD4300000003" }, { 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 { 580188, 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 { 45787, 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 18410862045310163179", "10319926 262 14056992802733900159", "105312 117 17489584572026792015", "10554248 39 17987506018894063679", "11062273 29 17058098692300033199", "11135609 201 18336267954575963075", "11475781 23 16988562403289226346", "12390115 104 17704078383090356687", "12422481 6 17895748504727003813", "12616971 3 18187078442801805347", "12661589 4 8213556892910413721", "12975358 362 18051715260827801905", "13075007 39 14996281448695084702", "13627167 48 16271098008023798785", "13782708 43 13695580049170412472", "14211702 104 11314300629375196001", "14251764 75 17606700268466870092", "14747281 78 15840454518029636295", "14840074 17 18341908359465014737", "14950920 106 16515685524831628069", "15183329 4 18273493494356938649", "15188451 53 12252180814063483739", "15238133 3 18412261766250615208", "15338160 23 18338242673792644579", "15348495 7 16877665651900744313", "15513586 35 18117850021727717253", "15530120 55 12966258610827181145", "16989378 47 10375593775879304960", "1768 23 18335715965141814757", "18393751 57 18265624187512064611", "19377110 9 18114183077170824571", "20691028 202 18058737897269758345", "20982279 24 15865731139812493672", "21302155 148 18411982430067729029", "22061861 79 13110964210655061473", "2303208 19 14707201106841561090", "23559900 14 17774725238515621846", "23569914 152 14258009778999778845", "249057 25 18262786488442771222", "25269216 80 15984807273890382485", "2748736 6 18201715103542682969", "34797466 226 16558185046089736187", "3680242 22 18259983773516756796", "392239 28 16877948248037959915", "397830 11 16298391292128056027", "4258327 124 18413384342295980141", "42767 28 12895063012356389029", "437795 70 15051459271588341251", "44249763 50 17203032076029848579", "46194498 28 16198734955405707458", "5104073 3 17386005139055857178", "5219985 13 18201440225788726583", "5951187 136 18270693081665588948", "960060 61 13470687031499038255", "9849439 229 18272932692198479831" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55503, 10, -2 }, { 1972, 10, -2 }, { 285, 10, -2 }, { 221, 10, -2 }, { 361, 10, -2 }, { 2, 10, -2 }, { -4, 10, -2 }, { -1488, 10, -2 }, { 597, 10, -2 }, { 163, 10, -2 }, { -9, 10, -1 }, { -96, 10, -2 }, { -51, 10, -2 }, { -298, 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 { 1197303, 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 { 3097, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 173, 126, 177, 102, 115, 160, 70, 161, 46, 82, 179, 17, 163, 110, 73, 172, 170, 169, 185, 120, 165, 134, 119, 45, 42, 49, 108, 139, 183, 117, 180, 1, 47, 112, 76, 81, 61, 130, 77, 111, 178, 182, 84, 25, 150, 74, 39, 48, 146, 79, 166, 175, 184, 153, 75, 23, 124, 144, 62, 142, 83, 181, 167, 162, 107, 103, 106, 113, 187, 133, 151, 32, 148, 131, 78, 171, 101, 63, 67, 123, 114, 118, 138, 125, 27, 36, 29, 80, 157, 33, 135, 41, 92, 145, 50, 143, 55, 147, 96, 116, 66, 58, 21, 168, 59, 140, 44, 40, 30, 90, 22, 122, 89, 26, 159, 68, 53, 24, 99, 56, 98, 57, 54, 129, 43, 141, 149, 8, 132, 121, 128, 7, 65, 136, 109, 14, 69, 105, 176, 137, 28, 35, 152, 31, 174, 64, 13, 104, 154, 19, 15, 5, 127, 186, 51, 2, 158, 52, 16, 155, 6, 164, 20, 4, 38, 156, 37, 60, 85, 100, 72, 88, 18, 71, 34, 97, 87, 9, 91, 10, 95, 86, 93, 12, 11, 94 } } } } }, 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 { "36", "1 -0.18", "10 -0.49", "11 -0.57", "12 -0.24", "13 0.29", "14 0.71", "15 0.32", "16 0.69", "17 0.04", "18 0.3", "19 0.57", "2 -0.08", "20 0.3", "21 0.44", "22 0.17", "23 0.05", "24 -0.11", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "32 0.15", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 0.05", "7 -0.42", "8 -0.42", "9 -0.57" } }, { 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 { 5, 10, 0 } }, { 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 { "9", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 6 9 17 cation", "5 2 11 21 22 24 rings", "5 6 9 12 13 17 rings", "6 23 25 26 27 28 29 rings", "6 7 8 12 13 14 16 rings" } } }, count { heavy-atom 29, 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 3 } } }