PC-Compounds ::= { { id { id cid 43518552 }, 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 }, element { cl, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 16, 4, 5, 7, 12, 19, 8, 9, 10, 25, 26, 8, 11, 9, 10, 13, 13, 20, 14, 15, 21, 16, 22, 17, 23, 18, 18, 24, 27 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 41483, 10, -4 }, { -34702, 10, -4 }, { 6063, 10, -4 }, { -21204, 10, -4 }, { -40237, 10, -4 }, { -41767, 10, -4 }, { -5789, 10, -4 }, { -1814, 10, -3 }, { -30238, 10, -4 }, { -30379, 10, -4 }, { -6152, 10, -4 }, { 19708, 10, -4 }, { -17934, 10, -4 }, { 23428, 10, -4 }, { 29444, 10, -4 }, { 36887, 10, -4 }, { 42902, 10, -4 }, { 46625, 10, -4 }, { 4583, 10, -4 }, { 2871, 10, -4 }, { -17176, 10, -4 }, { 15953, 10, -4 }, { 26658, 10, -4 }, { 50484, 10, -4 }, { -42164, 10, -4 }, { -505, 10, -2 }, { 5715, 10, -3 } }, y { { 2144, 10, -3 }, { -19395, 10, -4 }, { -10268, 10, -4 }, { -19835, 10, -4 }, { -7036, 10, -4 }, { 21921, 10, -4 }, { -2789, 10, -4 }, { -7727, 10, -4 }, { 409, 10, -4 }, { 13747, 10, -4 }, { 10557, 10, -4 }, { -6732, 10, -4 }, { 1848, 10, -3 }, { 432, 10, -3 }, { -14303, 10, -4 }, { 7802, 10, -4 }, { -10821, 10, -4 }, { 231, 10, -4 }, { -20251, 10, -4 }, { 15228, 10, -4 }, { 28713, 10, -4 }, { 10182, 10, -4 }, { -22932, 10, -4 }, { -16716, 10, -4 }, { 29645, 10, -4 }, { 18046, 10, -4 }, { 2825, 10, -4 } }, z { { -15587, 10, -4 }, { -894, 10, -3 }, { 3802, 10, -4 }, { -5897, 10, -4 }, { -6065, 10, -4 }, { 3342, 10, -4 }, { 3512, 10, -4 }, { -1076, 10, -4 }, { -1183, 10, -4 }, { 3296, 10, -4 }, { 794, 10, -3 }, { 2642, 10, -4 }, { 7837, 10, -4 }, { -5011, 10, -4 }, { 9157, 10, -4 }, { -6149, 10, -4 }, { 8017, 10, -4 }, { 364, 10, -4 }, { 2549, 10, -4 }, { 11874, 10, -4 }, { 11515, 10, -4 }, { -10303, 10, -4 }, { 15153, 10, -4 }, { 13091, 10, -4 }, { 9874, 10, -4 }, { -5, 10, -4 }, { -433, 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 "02980A5800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 652916, 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 { 45845, 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 { "10062212 137 18409444773898702555", "10498660 4 18202289095514241288", "10616163 171 18343018891288015958", "12107183 9 17832982754880815370", "12173636 292 18128532674443911581", "12236239 1 18334573525315733074", "12403814 3 18113900408298622741", "12553582 1 18057032739007617567", "12616971 3 18260269620632784344", "13167823 11 18408322181333273826", "13583140 156 17314796187674562881", "14386348 63 16271927116704874350", "14739800 52 18125708227316183344", "14790565 3 17913782621975687177", "15342168 16 17458926914699483236", "15669948 3 18272085011060346167", "16752209 62 18201425987418362335", "17492 89 18410576167254352810", "17959699 21 18040708165120277245", "1813 80 12678643982814522320", "18186145 218 16805042908754309690", "19050596 39 18335983095191163026", "19433438 15 18335704918654526244", "200 152 18335977640419478306", "20279233 1 16200144370530231286", "20300324 65 18343582962221912099", "20645477 70 16298655097984221714", "20715895 44 17903631878882592741", "20871999 31 18272927233152004373", "21033648 29 15574707010812469084", "21267235 1 18411143536485898474", "21709351 56 18259981544639363126", "22079108 93 17313398807253793177", "2255824 54 18040998415295532714", "23402539 116 18271518728565438694", "23402655 69 18408325467273119788", "23557571 272 17846498136561401706", "23559900 14 17916872288224568174", "2838139 119 17387679515304115133", "3082319 5 18408604773053884674", "312423 11 18336275591143872578", "4214541 1 18341610382743469402", "4409770 3 16028450897016054246", "474 4 17749957773211625980", "495365 180 14707745382350987368", "5104073 3 18409445873674088202", "57096353 35 18338517551039614582", "573450 72 18339913844807564202", "633830 44 17821736009396113410", "67856867 119 18336820987961724136", "7615 1 18407757032488205928", "77492 1 18334574629306970498", "9709674 26 18341618092226265558", "9971528 1 18261388907070686842", "9981440 41 17612875207668237552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34651, 10, -2 }, { 969, 10, -2 }, { 22, 10, -1 }, { 104, 10, -2 }, { 286, 10, -2 }, { 52, 10, -2 }, { -12, 10, -2 }, { 153, 10, -2 }, { -134, 10, -2 }, { -54, 10, -2 }, { -28, 10, -2 }, { 36, 10, -2 }, { 16, 10, -2 }, { -241, 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 { 749818, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1898, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 17, 23, 13, 12, 26, 10, 6, 21, 3, 20, 7, 25, 2, 15, 19, 28, 8, 4, 14, 18, 22, 11, 27, 16, 9, 24 } } } } }, 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 -0.18", "10 0.1", "11 -0.15", "12 0.1", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "17 -0.15", "18 -0.15", "19 0.4", "2 0.24", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.15", "3 -0.6", "4 -0.41", "5 -0.41", "6 -0.9", "7 0.1", "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 { 2, 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 3 cation", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 2 4 5 8 9 rings", "6 12 14 15 16 17 18 rings", "6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 18, 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 6 } } }