PC-Compounds ::= { { id { id cid 20885157 }, 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, 45, 46, 47 }, element { s, o, o, n, n, n, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 18, 21, 12, 22, 7, 8, 11, 9, 10, 12, 17, 22, 43, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 13, 35, 36, 14, 37, 38, 39, 15, 16, 17, 40, 19, 41, 18, 19, 42, 21, 22, 23, 24, 25, 44, 26, 45, 26, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 45, 46, 47 }, conformers { { x { { 35427, 10, -4 }, { -28075, 10, -4 }, { 3713, 10, -3 }, { -4916, 10, -3 }, { -32495, 10, -4 }, { 19435, 10, -4 }, { -34523, 10, -4 }, { -531, 10, -2 }, { -27959, 10, -4 }, { -46997, 10, -4 }, { -55323, 10, -4 }, { -2427, 10, -3 }, { -51864, 10, -4 }, { -981, 10, -3 }, { -1633, 10, -4 }, { -4232, 10, -4 }, { 12189, 10, -4 }, { 17853, 10, -4 }, { 9532, 10, -4 }, { 36981, 10, -4 }, { 39298, 10, -4 }, { 31418, 10, -4 }, { 40497, 10, -4 }, { 45071, 10, -4 }, { 4616, 10, -3 }, { 48449, 10, -4 }, { -31338, 10, -4 }, { -30606, 10, -4 }, { -49914, 10, -4 }, { -64013, 10, -4 }, { -17097, 10, -4 }, { -30711, 10, -4 }, { -51015, 10, -4 }, { -49611, 10, -4 }, { -52374, 10, -4 }, { -6623, 10, -3 }, { -58409, 10, -4 }, { -5336, 10, -3 }, { -41598, 10, -4 }, { -6131, 10, -4 }, { -10452, 10, -4 }, { 13701, 10, -4 }, { 14779, 10, -4 }, { 38814, 10, -4 }, { 47006, 10, -4 }, { 48803, 10, -4 }, { 52887, 10, -4 } }, y { { 16757, 10, -4 }, { 29848, 10, -4 }, { -4054, 10, -4 }, { -14545, 10, -4 }, { 8739, 10, -4 }, { 5422, 10, -4 }, { -15892, 10, -4 }, { -2332, 10, -4 }, { -3784, 10, -4 }, { 1001, 10, -3 }, { -26309, 10, -4 }, { 19348, 10, -4 }, { -38947, 10, -4 }, { 18096, 10, -4 }, { 1257, 10, -3 }, { 22456, 10, -4 }, { 1107, 10, -3 }, { 1586, 10, -3 }, { 21459, 10, -4 }, { -7535, 10, -4 }, { -446, 10, -4 }, { -1495, 10, -4 }, { -21109, 10, -4 }, { -7043, 10, -4 }, { -27591, 10, -4 }, { -20554, 10, -4 }, { -24621, 10, -4 }, { -1702, 10, -3 }, { -2819, 10, -4 }, { -1265, 10, -4 }, { -4823, 10, -4 }, { -3302, 10, -4 }, { 11322, 10, -4 }, { 18969, 10, -4 }, { -27464, 10, -4 }, { -25148, 10, -4 }, { -47109, 10, -4 }, { -37684, 10, -4 }, { -42276, 10, -4 }, { 918, 10, -3 }, { 26832, 10, -4 }, { 25303, 10, -4 }, { 6008, 10, -4 }, { -26799, 10, -4 }, { -1744, 10, -4 }, { -38102, 10, -4 }, { -25555, 10, -4 } }, z { { 799, 10, -3 }, { -6361, 10, -4 }, { -28363, 10, -4 }, { 195, 10, -3 }, { 2659, 10, -4 }, { -17461, 10, -4 }, { 214, 10, -3 }, { -5225, 10, -4 }, { 8808, 10, -4 }, { 1397, 10, -4 }, { -4171, 10, -4 }, { -1206, 10, -4 }, { 3521, 10, -4 }, { 1064, 10, -4 }, { -8788, 10, -4 }, { 13013, 10, -4 }, { -6738, 10, -4 }, { 5159, 10, -4 }, { 15003, 10, -4 }, { -5432, 10, -4 }, { 6372, 10, -4 }, { -17741, 10, -4 }, { -6207, 10, -4 }, { 17326, 10, -4 }, { 476, 10, -3 }, { 16532, 10, -4 }, { 7923, 10, -4 }, { -8058, 10, -4 }, { -15724, 10, -4 }, { -5126, 10, -4 }, { 8322, 10, -4 }, { 19417, 10, -4 }, { 11521, 10, -4 }, { -4329, 10, -4 }, { -14677, 10, -4 }, { -3972, 10, -4 }, { 259, 10, -4 }, { 14298, 10, -4 }, { 1714, 10, -4 }, { -18111, 10, -4 }, { 20777, 10, -4 }, { 24293, 10, -4 }, { -26494, 10, -4 }, { -15323, 10, -4 }, { 2663, 10, -3 }, { 4095, 10, -4 }, { 25089, 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 "013EAEA500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 882011, 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 { 40611, 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 { "10042902 136 18335144129449865902", "10928967 22 18337408061981920203", "10981352 41 17845374521920721391", "11135609 99 18339071576763826522", "11720765 8 12180382632314254808", "11796584 16 18263917756989875985", "12422481 6 17632306696145291111", "12633257 1 18058747826896302665", "14251751 18 18408316666325941747", "14341114 328 12895056410796072848", "14347332 77 18334011727236616231", "14848178 5 18408598149982510903", "14848178 96 7997702999254113351", "14910302 57 18260537901486149821", "14950920 106 14836136411620365151", "15510800 12 18202003200894994223", "17138139 8 18260835912266382714", "17857418 61 18408038494384816323", "17959699 21 9007061283248699949", "19438510 23 11526790091250798994", "1979834 28 16773801398004880926", "19958102 18 18042670738158259989", "20403669 9 18343584040554108919", "20626108 58 18260829272220172860", "20691028 202 10883049080151676351", "20775530 9 18198073675613472767", "21049683 118 15617500793471182952", "21223535 225 15068890928386566670", "21302155 148 10087639299673365391", "21781051 124 18040729043895241569", "23559900 14 18411417297759614604", "23572383 38 18200589194608166479", "25222932 49 18198617916425498230", "3004659 81 18114186298243010518", "316301 35 18339921636147179875", "3472631 163 10592049055113551379", "38570 142 13038898989219511090", "439807 62 18187086204636267779", "44062 13 18335984177755055937", "463206 1 18334579023153733219", "50009960 94 18120061083080690554", "5104073 3 18059860588656533761", "59682541 52 15357963573869821067", "613672 6 17989488502777820845", "633830 44 15575010411587332204", "66674814 147 17385719163006596970", "6823239 73 17845670200221793982", "7808743 9 9727629518757129281", "7970288 3 18050281471594080490", "960060 61 17603311457348850974" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51224, 10, -2 }, { 1347, 10, -2 }, { 371, 10, -2 }, { 165, 10, -2 }, { 956, 10, -2 }, { 196, 10, -2 }, { -66, 10, -2 }, { 1254, 10, -2 }, { 107, 10, -2 }, { 284, 10, -2 }, { 81, 10, -2 }, { -256, 10, -2 }, { 3, 10, -2 }, { 8, 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 { 1096779, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2833, 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, 5, 12, 15, 7, 9, 6, 18, 8, 4, 19, 2, 16, 10, 14, 11, 13, 20, 17, 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 { "33", "1 -0.2", "10 0.3", "11 0.27", "12 0.54", "14 0.09", "15 -0.15", "16 -0.15", "17 0.12", "18 0.1", "19 -0.15", "2 -0.57", "20 0.09", "21 0.1", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.66", "6 -0.55", "7 0.27", "8 0.27", "9 0.3" } }, { 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 { 46, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "6 14 15 16 17 18 19 rings", "6 20 21 23 24 25 26 rings", "6 4 5 7 8 9 10 rings", "7 1 6 17 18 20 21 22 rings" } } }, count { heavy-atom 26, 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 2 } } }