PC-Compounds ::= { { id { id cid 91531 }, 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 }, element { p, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 22 }, aid2 { 4, 5, 6, 8, 13, 16, 14, 30, 17, 34, 35, 21, 13, 18, 19, 18, 22, 32, 19, 20, 21, 22, 15, 23, 15, 16, 24, 25, 26, 17, 27, 28, 29, 20, 31, 21, 33 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 2, top 9, bottom 15, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 15, bottom 16, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 14, bottom 17, below 27, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -44635, 10, -4 }, { -10035, 10, -4 }, { -13056, 10, -4 }, { -34898, 10, -4 }, { -36376, 10, -4 }, { -56464, 10, -4 }, { 46963, 10, -4 }, { -49231, 10, -4 }, { 11155, 10, -4 }, { 33113, 10, -4 }, { 18151, 10, -4 }, { 51562, 10, -4 }, { 2029, 10, -4 }, { -15482, 10, -4 }, { -2168, 10, -4 }, { -21244, 10, -4 }, { -30114, 10, -4 }, { 24696, 10, -4 }, { 7644, 10, -4 }, { 28866, 10, -4 }, { 43036, 10, -4 }, { 46488, 10, -4 }, { 6896, 10, -4 }, { -21939, 10, -4 }, { -3571, 10, -4 }, { 5253, 10, -4 }, { -26706, 10, -4 }, { -24434, 10, -4 }, { -38575, 10, -4 }, { -8566, 10, -4 }, { -2667, 10, -4 }, { 30168, 10, -4 }, { 53112, 10, -4 }, { -40014, 10, -4 }, { -64242, 10, -4 } }, y { { -15403, 10, -4 }, { 9006, 10, -4 }, { 38513, 10, -4 }, { -3407, 10, -4 }, { -22444, 10, -4 }, { -7554, 10, -4 }, { -25175, 10, -4 }, { -24629, 10, -4 }, { 2239, 10, -4 }, { 1248, 10, -3 }, { -18801, 10, -4 }, { -2828, 10, -4 }, { 13468, 10, -4 }, { 26285, 10, -4 }, { 20278, 10, -4 }, { 15998, 10, -4 }, { 5748, 10, -4 }, { 2309, 10, -4 }, { -10858, 10, -4 }, { -10512, 10, -4 }, { -13746, 10, -4 }, { 9034, 10, -4 }, { 20516, 10, -4 }, { 28519, 10, -4 }, { 12919, 10, -4 }, { 27619, 10, -4 }, { 20681, 10, -4 }, { 202, 10, -4 }, { 1073, 10, -3 }, { 36557, 10, -4 }, { -14005, 10, -4 }, { 22048, 10, -4 }, { 17659, 10, -4 }, { -30556, 10, -4 }, { -12623, 10, -4 } }, z { { 1365, 10, -4 }, { 9257, 10, -4 }, { 695, 10, -4 }, { 6209, 10, -4 }, { -10623, 10, -4 }, { -6378, 10, -4 }, { -3122, 10, -4 }, { 12273, 10, -4 }, { 1013, 10, -4 }, { 3443, 10, -4 }, { -2677, 10, -4 }, { 1096, 10, -4 }, { 2825, 10, -4 }, { -6226, 10, -4 }, { -10122, 10, -4 }, { 3445, 10, -4 }, { -3488, 10, -4 }, { 1362, 10, -4 }, { -1482, 10, -4 }, { -888, 10, -4 }, { -1123, 10, -4 }, { 3147, 10, -4 }, { 9668, 10, -4 }, { -14759, 10, -4 }, { -18128, 10, -4 }, { -13407, 10, -4 }, { 11712, 10, -4 }, { -11024, 10, -4 }, { -8321, 10, -4 }, { 9088, 10, -4 }, { -2368, 10, -4 }, { 5093, 10, -4 }, { 4893, 10, -4 }, { -14767, 10, -4 }, { -9545, 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 "0001658B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 166408, 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 { 71238, 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 { "10616163 171 18339643313412785279", "11045515 52 18040714770954461221", "11265709 11 18409452501136010361", "11552529 35 17988639675379518779", "11806522 49 18408604777148638656", "12403259 226 18339076000226473288", "12403260 363 18260828155845121992", "12623949 98 17988660587496838054", "12916754 54 18341051813815114496", "13004483 165 18338786845752824015", "13103583 49 17131282367181808387", "13544653 18 18411141363632977033", "14787075 74 18261393416100766208", "14790565 3 17329147386675857388", "15196674 1 18412262813542205346", "15352361 1 18409449219664847715", "17349148 13 17603590711953927194", "17357779 13 18335126627299333701", "17492 89 18339078169053283714", "19141452 34 18339649936774757689", "200 152 18130217173249058029", "20261772 1 18059852899995283927", "21673915 165 18413670222875408102", "221490 88 18340770334743818550", "22393880 68 18116428138027575254", "23402539 116 18113615681461619089", "23557571 272 18409166576198634877", "23559900 14 18338226068794859448", "2871803 45 18334571326355819995", "314194 84 18268994365837625555", "3421961 26 18267025153592522113", "350125 39 18341610452080280512", "46194498 28 17460023201397254775", "474229 33 18411417341067561410", "5104073 3 18271239405541423962", "5283173 99 18041828516283087357", "9709674 26 18053945056615407894" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39559, 10, -2 }, { 1112, 10, -2 }, { 326, 10, -2 }, { 84, 10, -2 }, { 92, 10, -2 }, { 13, 10, -1 }, { 1, 10, -2 }, { -825, 10, -2 }, { -39, 10, -2 }, { 205, 10, -2 }, { 25, 10, -2 }, { 59, 10, -2 }, { -6, 10, -2 }, { 66, 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 { 837596, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2234, 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 { 1, 11, 36, 38, 25, 19, 13, 31, 5, 8, 29, 6, 15, 35, 34, 23, 22, 17, 3, 20, 30, 32, 9, 27, 4, 33, 37, 10, 2, 21, 28, 7, 14, 24, 18, 26, 16, 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 { "27", "1 1.51", "10 -0.53", "11 -0.57", "12 -0.66", "13 0.54", "14 0.28", "16 0.28", "17 0.28", "18 -0.07", "19 0.04", "2 -0.56", "20 0.14", "21 0.87", "22 0.44", "3 -0.68", "30 0.4", "31 0.15", "32 0.4", "33 0.06", "34 0.5", "35 0.5", "4 -0.55", "5 -0.77", "6 -0.77", "7 -0.57", "8 -0.7", "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 { 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 { "14", "1 10 donor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 9 11 19 cation", "4 1 5 6 8 anion", "5 2 13 14 15 16 rings", "5 9 11 18 19 20 rings", "6 10 12 18 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }