PC-Compounds ::= { { id { id cid 44668 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 7, 8, 31, 12, 13, 33, 4, 5, 6, 18, 7, 19, 20, 8, 21, 22, 9, 23, 24, 25, 26, 27, 28, 10, 29, 30, 11, 12, 13, 14, 32, 15, 16, 34, 17, 35, 17, 36, 37 }, order { 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, single, double, single, double, single, 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 }, conformers { { x { { 51906, 10, -4 }, { -30601, 10, -4 }, { 26732, 10, -4 }, { 28899, 10, -4 }, { 35932, 10, -4 }, { 12109, 10, -4 }, { 43704, 10, -4 }, { 5046, 10, -3 }, { 2996, 10, -4 }, { -11402, 10, -4 }, { -20662, 10, -4 }, { -17592, 10, -4 }, { -3276, 10, -3 }, { -20108, 10, -4 }, { -44376, 10, -4 }, { -3165, 10, -3 }, { -43586, 10, -4 }, { 29496, 10, -4 }, { 25077, 10, -4 }, { 23537, 10, -4 }, { 35246, 10, -4 }, { 32684, 10, -4 }, { 9027, 10, -4 }, { 10957, 10, -4 }, { 47258, 10, -4 }, { 44928, 10, -4 }, { 5659, 10, -3 }, { 54323, 10, -4 }, { 6115, 10, -4 }, { 3727, 10, -4 }, { 6169, 10, -3 }, { -14057, 10, -4 }, { -37611, 10, -4 }, { -10882, 10, -4 }, { -53674, 10, -4 }, { -3128, 10, -3 }, { -5243, 10, -3 } }, y { { -9703, 10, -4 }, { 18891, 10, -4 }, { 5284, 10, -4 }, { -8106, 10, -4 }, { 6218, 10, -4 }, { 7072, 10, -4 }, { -10424, 10, -4 }, { 3326, 10, -4 }, { 7257, 10, -4 }, { 9235, 10, -4 }, { -1004, 10, -4 }, { 21324, 10, -4 }, { 5341, 10, -4 }, { -15076, 10, -4 }, { -1711, 10, -4 }, { -22262, 10, -4 }, { -15661, 10, -4 }, { 13372, 10, -4 }, { -16353, 10, -4 }, { -8422, 10, -4 }, { 16213, 10, -4 }, { -924, 10, -4 }, { -945, 10, -4 }, { 16477, 10, -4 }, { -3129, 10, -4 }, { -20346, 10, -4 }, { 3408, 10, -4 }, { 11251, 10, -4 }, { 15271, 10, -4 }, { -2085, 10, -4 }, { -11158, 10, -4 }, { 31451, 10, -4 }, { 26007, 10, -4 }, { -20381, 10, -4 }, { 3418, 10, -4 }, { -33117, 10, -4 }, { -2144, 10, -3 } }, z { { -1792, 10, -4 }, { 115, 10, -4 }, { 145, 10, -4 }, { 7307, 10, -4 }, { -12095, 10, -4 }, { -3837, 10, -4 }, { 1032, 10, -3 }, { -8321, 10, -4 }, { 8435, 10, -4 }, { 474, 10, -3 }, { 1888, 10, -4 }, { 3624, 10, -4 }, { -1015, 10, -4 }, { 1446, 10, -4 }, { -4352, 10, -4 }, { -188, 10, -3 }, { -4729, 10, -4 }, { 7051, 10, -4 }, { 1152, 10, -4 }, { 16843, 10, -4 }, { -1655, 10, -3 }, { -19775, 10, -4 }, { -10674, 10, -4 }, { -9382, 10, -4 }, { 17704, 10, -4 }, { 14802, 10, -4 }, { -17401, 10, -4 }, { -1794, 10, -4 }, { 15256, 10, -4 }, { 14095, 10, -4 }, { 681, 10, -4 }, { 4968, 10, -4 }, { -1426, 10, -4 }, { 3624, 10, -4 }, { -6573, 10, -4 }, { -2242, 10, -4 }, { -7288, 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 "0000AE7C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 182533, 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 { 35614, 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 18411983554843011646", "11046707 91 18343584061891775931", "11315181 36 18412547609114360760", "11458722 379 18409165519599899659", "11552529 35 13038317338319503428", "12107183 9 17686333175423059536", "12236239 1 18040998427378295161", "12707595 3 17703790353328550592", "12757275 245 18411982468400388883", "13167823 11 18334296457318300914", "13288520 33 18343022189806418837", "13862211 1 18342171220301345159", "14252887 29 15913334576634667780", "14386348 63 17275109426854034798", "14576447 43 18333449872214791362", "15880784 105 15984814978027560639", "16752209 62 18411691089166089179", "17804303 29 18272650177575419537", "17834072 33 18334015004027436492", "17870717 6 18272100374115984439", "18186145 218 15357700799074975032", "18681886 176 18412544332539318170", "18915474 69 18334859441652475254", "19862831 5 17676200294925019009", "200 152 18260267464353421256", "20281475 54 18334852771710663466", "20300324 65 18410015437603084657", "20374829 77 18272086132473928951", "20432913 95 15770061626875758692", "20645477 70 15502367890717211088", "20871999 31 18408038516018135773", "21054139 6 18260828233260379090", "21267235 1 18410017667187041931", "21728266 224 18339068324808367266", "22646028 1 18334294258263331904", "22646028 28 18335419067185307778", "2297311 6 18202293510455460260", "23175994 123 16773795909332225377", "23402539 116 18341326726176814037", "23402655 69 17895195472275223972", "23403322 49 18342458170670021319", "23557571 272 17845945034530731125", "23559900 14 18341602763303136208", "3004659 81 18260826003713137166", "3082319 5 18113902671392628544", "4214541 1 18410292484610963876", "4921388 177 16153996849674029787", "5104073 3 18272933846879622512", "559249 180 18263075522572186242", "573450 72 18337104575513516904", "58051976 100 18335137596345198517", "633830 44 16370728080457310936", "67856867 119 18261951972672240124", "7062679 117 18411141350869316556", "76465 3 17987506186561194775", "9709674 26 18343308028570499486" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33989, 10, -2 }, { 1116, 10, -2 }, { 196, 10, -2 }, { 94, 10, -2 }, { 844, 10, -2 }, { 8, 10, -2 }, { 2, 10, -2 }, { 371, 10, -2 }, { 204, 10, -2 }, { -198, 10, -2 }, { -12, 10, -2 }, { 78, 10, -2 }, { 0, 10, 0 }, { -94, 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 { 725653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1875, 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, 31, 7, 19, 38, 5, 29, 18, 35, 9, 39, 36, 24, 6, 17, 37, 32, 21, 27, 25, 13, 15, 4, 30, 16, 26, 8, 10, 22, 2, 14, 20, 3, 23, 34, 12, 33, 11, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.9", "10 -0.18", "12 -0.3", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 0.03", "31 0.36", "32 0.15", "33 0.27", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "7 0.27", "8 0.27", "9 0.18" } }, { 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 { 42, 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 cation", "1 1 donor", "1 2 cation", "1 2 donor", "5 2 10 11 12 13 rings", "6 1 3 4 5 7 8 rings", "6 11 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 1 } } }