PC-Compounds ::= { { id { id cid 49795338 }, 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 }, element { cl, o, n, n, 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, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20 }, aid2 { 21, 5, 34, 6, 7, 23, 6, 11, 6, 9, 22, 8, 11, 10, 12, 13, 14, 15, 16, 24, 17, 25, 19, 26, 20, 27, 18, 28, 29, 30, 31, 18, 32, 33, 21, 35, 21, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 9, below 22, parity any, 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, 36 }, conformers { { x { { -57417, 10, -4 }, { -2131, 10, -3 }, { 7407, 10, -4 }, { 326, 10, -4 }, { -1551, 10, -3 }, { -2798, 10, -4 }, { 17691, 10, -4 }, { 30259, 10, -4 }, { -26139, 10, -4 }, { 30744, 10, -4 }, { 13086, 10, -4 }, { 42029, 10, -4 }, { -25914, 10, -4 }, { -36041, 10, -4 }, { 43, 10, -1 }, { 18341, 10, -4 }, { 54286, 10, -4 }, { 54772, 10, -4 }, { -35593, 10, -4 }, { -45721, 10, -4 }, { -45497, 10, -4 }, { -13621, 10, -4 }, { 7352, 10, -4 }, { 18263, 10, -4 }, { 41861, 10, -4 }, { -18248, 10, -4 }, { -36364, 10, -4 }, { 4356, 10, -3 }, { 20732, 10, -4 }, { 11935, 10, -4 }, { 12738, 10, -4 }, { 63452, 10, -4 }, { 64315, 10, -4 }, { -14716, 10, -4 }, { -3529, 10, -3 }, { -5336, 10, -3 } }, y { { 25106, 10, -4 }, { -28706, 10, -4 }, { -6451, 10, -4 }, { -20117, 10, -4 }, { -15493, 10, -4 }, { -14266, 10, -4 }, { -7378, 10, -4 }, { -419, 10, -4 }, { -5209, 10, -4 }, { 13504, 10, -4 }, { -15864, 10, -4 }, { -7858, 10, -4 }, { 7566, 10, -4 }, { -8613, 10, -4 }, { 19987, 10, -4 }, { 21812, 10, -4 }, { -1373, 10, -4 }, { 12549, 10, -4 }, { 16936, 10, -4 }, { 756, 10, -4 }, { 1353, 10, -3 }, { -14154, 10, -4 }, { -1053, 10, -4 }, { -19152, 10, -4 }, { -1872, 10, -3 }, { 10341, 10, -4 }, { -18446, 10, -4 }, { 30825, 10, -4 }, { 32346, 10, -4 }, { 18632, 10, -4 }, { 2136, 10, -3 }, { -7164, 10, -4 }, { 17596, 10, -4 }, { -34996, 10, -4 }, { 26854, 10, -4 }, { -2022, 10, -4 } }, z { { -6844, 10, -4 }, { 7873, 10, -4 }, { 6132, 10, -4 }, { -9875, 10, -4 }, { 8845, 10, -4 }, { 1473, 10, -4 }, { -2817, 10, -4 }, { -1241, 10, -4 }, { 4872, 10, -4 }, { -543, 10, -4 }, { -12606, 10, -4 }, { -416, 10, -4 }, { 10468, 10, -4 }, { -4344, 10, -4 }, { 977, 10, -4 }, { -1392, 10, -4 }, { 1104, 10, -4 }, { 1801, 10, -4 }, { 6852, 10, -4 }, { -7959, 10, -4 }, { -2362, 10, -4 }, { 19583, 10, -4 }, { 14689, 10, -4 }, { -21506, 10, -4 }, { -913, 10, -4 }, { 17654, 10, -4 }, { -8951, 10, -4 }, { 1558, 10, -4 }, { -3256, 10, -4 }, { -9684, 10, -4 }, { 7999, 10, -4 }, { 1752, 10, -4 }, { 2991, 10, -4 }, { 11276, 10, -4 }, { 11289, 10, -4 }, { -15177, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D10A00000013" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 486061, 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 { 35522, 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 { "10498660 4 18342742901237398961", "11089746 13 18409160026705622730", "11552529 35 14129636522047103601", "12077114 3 18340773748889423498", "12107183 9 18116703024677669258", "12403259 118 18264483065481495568", "12403259 415 18336840722787731927", "12507557 5 18335140946298422080", "12596602 18 13984674641472404693", "12633257 1 18113889451678490106", "12769317 202 18266728092100567661", "13103583 49 12396582876042805773", "13402501 40 18335699408280726653", "13544653 18 9943807802444554850", "13583140 156 17749395887908889363", "14123255 352 18410856555376633237", "14251732 17 18410011026850870516", "14251764 38 18336830917229942717", "14790565 3 17685786018550864540", "15061688 2 18408603630677298199", "15188451 53 15719966851139295019", "15196674 1 18411138056186607080", "15238133 3 18041003951471181204", "17780758 139 12324229572978982005", "17834072 32 18410294688082115641", "1813 80 12463564076155525963", "20281475 54 8718824284315622027", "20715895 44 18338515240236971937", "21033648 144 18336255846862897100", "21033648 29 18335414698882087640", "21298829 104 18270401573360782217", "21421861 104 17532075139105802034", "22950370 63 8718827608646468486", "23227448 37 18411419514695384485", "23402539 116 18341888588996788854", "23402655 69 18059855030620452005", "235170 7 14333135139222706584", "23559900 14 18199473177595541222", "2838139 119 18411130338098825261", "2916195 48 18335139774326134185", "3268164 11 14764361422056107114", "335352 9 18410294671345202478", "3472631 163 18339358549134697949", "351380 180 18411135835725243412", "4017518 198 17203329980254383414", "4028521 119 18412825772555059641", "4325135 7 18342454864288930679", "474 4 18340207393195559667", "5104073 3 17967530168591234282", "5486654 36 8502373360625814111", "56616090 46 18333735693255534342", "57724786 102 17458637734541076252", "6328613 192 18261683662023389324", "83771 10 8646771083944796318", "9981440 41 18409448102778646835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41821, 10, -2 }, { 1268, 10, -2 }, { 27, 10, -1 }, { 96, 10, -2 }, { 53, 10, -2 }, { 1, 10, -1 }, { -4, 10, -2 }, { 841, 10, -2 }, { -109, 10, -2 }, { -132, 10, -2 }, { -6, 10, -2 }, { -55, 10, -2 }, { -21, 10, -2 }, { 72, 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 { 905864, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2307, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 19, 59, 61, 57, 62, 54, 33, 46, 36, 68, 42, 53, 51, 43, 37, 31, 50, 40, 66, 17, 13, 47, 67, 32, 48, 55, 69, 16, 41, 52, 26, 64, 45, 21, 1, 60, 29, 56, 65, 12, 58, 5, 24, 25, 28, 44, 2, 30, 27, 34, 39, 7, 14, 22, 4, 6, 35, 10, 8, 15, 9, 23, 38, 20, 18, 49, 11, 63, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.14", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.18", "23 0.27", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.03", "32 0.15", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "4 -0.57", "5 0.6", "6 0.01", "7 -0.2", "8 0.05", "9 -0.14" } }, { 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 { 3, 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 { "7", "1 2 acceptor", "1 2 donor", "1 3 donor", "3 3 4 6 cation", "5 3 4 6 7 11 rings", "6 8 10 12 15 17 18 rings", "6 9 13 14 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }