PC-Compounds ::= { { id { id cid 70692265 }, 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 }, element { o, o, o, o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 14, 19, 16, 20, 18, 21, 12, 6, 12, 26, 7, 8, 22, 9, 23, 24, 10, 25, 13, 27, 11, 28, 14, 15, 13, 29, 17, 16, 30, 18, 18, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 22, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 25, right 10, rtop 28, rbottom 11, parity opposite, 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 }, conformers { { x { { 18449, 10, -4 }, { 25202, 10, -4 }, { 47104, 10, -4 }, { -50195, 10, -4 }, { -37293, 10, -4 }, { -29563, 10, -4 }, { -36714, 10, -4 }, { -15892, 10, -4 }, { -43022, 10, -4 }, { -4677, 10, -4 }, { 8938, 10, -4 }, { -44885, 10, -4 }, { -46551, 10, -4 }, { 19935, 10, -4 }, { 10749, 10, -4 }, { 23555, 10, -4 }, { 3274, 10, -3 }, { 34552, 10, -4 }, { 1632, 10, -3 }, { 13451, 10, -4 }, { 57796, 10, -4 }, { -28831, 10, -4 }, { -29725, 10, -4 }, { -44648, 10, -4 }, { -15361, 10, -4 }, { -36079, 10, -4 }, { -44878, 10, -4 }, { -5412, 10, -4 }, { -51293, 10, -4 }, { 2026, 10, -4 }, { 40868, 10, -4 }, { 14986, 10, -4 }, { 7322, 10, -4 }, { 25007, 10, -4 }, { 866, 10, -3 }, { 6535, 10, -4 }, { 16615, 10, -4 }, { 67035, 10, -4 }, { 58876, 10, -4 }, { 5682, 10, -3 } }, y { { 27104, 10, -4 }, { -26943, 10, -4 }, { -9836, 10, -4 }, { -18412, 10, -4 }, { 661, 10, -4 }, { 10649, 10, -4 }, { 14962, 10, -4 }, { 5052, 10, -4 }, { 3327, 10, -4 }, { 10238, 10, -4 }, { 5134, 10, -4 }, { -9133, 10, -4 }, { -7918, 10, -4 }, { 13717, 10, -4 }, { -8518, 10, -4 }, { -13589, 10, -4 }, { 8647, 10, -4 }, { -5006, 10, -4 }, { 35285, 10, -4 }, { -35025, 10, -4 }, { -396, 10, -4 }, { 1935, 10, -3 }, { 20039, 10, -4 }, { 22162, 10, -4 }, { -3489, 10, -4 }, { 131, 10, -4 }, { 4234, 10, -4 }, { 18956, 10, -4 }, { -16111, 10, -4 }, { -14941, 10, -4 }, { 15834, 10, -4 }, { 45606, 10, -4 }, { 32183, 10, -4 }, { 34869, 10, -4 }, { -35006, 10, -4 }, { -32274, 10, -4 }, { -45326, 10, -4 }, { -5963, 10, -4 }, { 4308, 10, -4 }, { 6955, 10, -4 } }, z { { 5942, 10, -4 }, { -2767, 10, -4 }, { -2773, 10, -4 }, { 10717, 10, -4 }, { 10726, 10, -4 }, { 3467, 10, -4 }, { -9361, 10, -4 }, { 89, 10, -3 }, { -16378, 10, -4 }, { 6127, 10, -4 }, { 38, 10, -2 }, { 4659, 10, -4 }, { -10046, 10, -4 }, { 3807, 10, -4 }, { 1585, 10, -4 }, { -622, 10, -4 }, { 1599, 10, -4 }, { -615, 10, -4 }, { -5538, 10, -4 }, { -2614, 10, -4 }, { -2606, 10, -4 }, { 10108, 10, -4 }, { -16117, 10, -4 }, { -6992, 10, -4 }, { -582, 10, -3 }, { 20797, 10, -4 }, { -27038, 10, -4 }, { 12586, 10, -4 }, { -15323, 10, -4 }, { 1918, 10, -4 }, { 174, 10, -3 }, { -2184, 10, -4 }, { -10942, 10, -4 }, { -12185, 10, -4 }, { 7237, 10, -4 }, { -10651, 10, -4 }, { -4562, 10, -4 }, { -4491, 10, -4 }, { 7228, 10, -4 }, { -10668, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436ADA900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 799971, 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 { 35527, 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 { "11089746 13 13840263719238808150", "11806522 49 18272089375132110872", "12553582 1 18124038931592399203", "12596602 18 16558742464510421931", "12916754 54 18336549425674580617", "13083527 12 17901370213924284426", "13402501 40 18262526995689196715", "13583140 156 18409442575424216543", "13675066 3 11671790403113175833", "13862211 1 18340764854571381138", "14576447 43 18272362049504469830", "14844126 61 16389585516644296098", "15961568 22 16734106932399218461", "18186145 218 17968089833385374849", "19433438 38 18260267425893848971", "200 152 18202562865161042737", "20028762 73 18059571438236220030", "20645477 70 18335419118582620705", "21054139 6 18271514369042323518", "21709351 56 18410008840607320733", "221490 88 18409168835309033073", "2255824 54 18412263977726548196", "23402539 116 18338797819172914160", "23557571 272 17603585232034755973", "23559900 14 18408876356884917233", "23598288 3 17489591130600393817", "2838139 119 16081955727231191454", "3060560 45 18411412930283659812", "312423 11 18271258200223975697", "314194 84 18130785642393697398", "46194498 28 18040996280306390317", "4921388 177 17458350724026344419", "5104073 3 18342736278102183512", "5281201 14 18260828232812018837", "7495541 125 18259989309586884088", "9709674 26 18335421279373209155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40371, 10, -2 }, { 1123, 10, -2 }, { 315, 10, -2 }, { 101, 10, -2 }, { 422, 10, -2 }, { 2, 10, -1 }, { -14, 10, -2 }, { 296, 10, -2 }, { -14, 10, -1 }, { -221, 10, -2 }, { -29, 10, -2 }, { 127, 10, -2 }, { -6, 10, -2 }, { 83, 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 { 846325, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2275, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 26, 6, 14, 16, 49, 32, 22, 19, 27, 34, 7, 21, 4, 29, 15, 8, 18, 5, 2, 36, 46, 40, 48, 12, 10, 23, 13, 17, 51, 9, 35, 11, 44, 31, 20, 25, 28, 47, 43, 3, 50, 24, 41, 37, 42, 39, 30, 38, 45, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 -0.18", "11 0.03", "12 0.62", "13 -0.14", "14 0.08", "15 -0.15", "16 0.08", "17 -0.15", "18 0.08", "19 0.28", "2 -0.36", "20 0.28", "21 0.28", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.57", "5 -0.73", "6 0.44", "7 0.14", "8 -0.29", "9 -0.29" } }, { 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 { 56, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 11 14 15 16 17 18 rings", "6 5 6 7 9 12 13 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }