PC-Compounds ::= { { id { id cid 388029 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 6, 8, 20, 5, 11, 14, 28, 29, 18, 30, 31, 6, 7, 10, 8, 12, 13, 10, 11, 16, 21, 17, 15, 22, 14, 23, 15, 24, 19, 25, 18, 26, 19, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, 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, 28, 29, 30, 31 }, conformers { { x { { -14558, 10, -4 }, { 7175, 10, -4 }, { -5942, 10, -3 }, { 54498, 10, -4 }, { -3389, 10, -4 }, { -1956, 10, -4 }, { -17312, 10, -4 }, { -24076, 10, -4 }, { 2163, 10, -3 }, { 10643, 10, -4 }, { 1938, 10, -3 }, { -24845, 10, -4 }, { -38043, 10, -4 }, { -45297, 10, -4 }, { -38819, 10, -4 }, { 3473, 10, -3 }, { 30491, 10, -4 }, { 4352, 10, -3 }, { 45648, 10, -4 }, { -16595, 10, -4 }, { 11793, 10, -4 }, { -19927, 10, -4 }, { -43, 10, -1 }, { -44557, 10, -4 }, { 36524, 10, -4 }, { 28987, 10, -4 }, { 55711, 10, -4 }, { -64761, 10, -4 }, { -6419, 10, -3 }, { 63935, 10, -4 }, { 52944, 10, -4 } }, y { { -17772, 10, -4 }, { 9925, 10, -4 }, { 2781, 10, -4 }, { 16571, 10, -4 }, { 1438, 10, -4 }, { -1236, 10, -3 }, { 4404, 10, -4 }, { -7814, 10, -4 }, { -957, 10, -3 }, { -18254, 10, -4 }, { 4389, 10, -4 }, { 16319, 10, -4 }, { -8708, 10, -4 }, { 3239, 10, -4 }, { 15573, 10, -4 }, { -14632, 10, -4 }, { 12758, 10, -4 }, { 7715, 10, -4 }, { -6002, 10, -4 }, { -27671, 10, -4 }, { -29045, 10, -4 }, { 26005, 10, -4 }, { -18367, 10, -4 }, { 24814, 10, -4 }, { -25364, 10, -4 }, { 23553, 10, -4 }, { -10101, 10, -4 }, { 11369, 10, -4 }, { -6137, 10, -4 }, { 12934, 10, -4 }, { 26564, 10, -4 } }, z { { -17, 10, -4 }, { -22, 10, -4 }, { 41, 10, -4 }, { 16, 10, -4 }, { -17, 10, -4 }, { -12, 10, -4 }, { -13, 10, -4 }, { -7, 10, -4 }, { 2, 10, -4 }, { -6, 10, -4 }, { -11, 10, -4 }, { -9, 10, -4 }, { 3, 10, -4 }, { 1, 10, -3 }, { 3, 10, -4 }, { 18, 10, -4 }, { -11, 10, -4 }, { 7, 10, -4 }, { 25, 10, -4 }, { -17, 10, -4 }, { 0, 10, 0 }, { -12, 10, -4 }, { 1, 10, -3 }, { 12, 10, -4 }, { 29, 10, -4 }, { -22, 10, -4 }, { 41, 10, -4 }, { 18, 10, -4 }, { 19, 10, -4 }, { 14, 10, -4 }, { -12, 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 "0005EBBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 700663, 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 { 56054, 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 { "10 15 18188206611031798392", "10411042 1 17329992391701023687", "10608611 8 18410572868528694868", "11471102 20 18411980248002556126", "11578080 2 13828482378975073881", "12107183 9 17689997830044997681", "12236239 1 18060419101808172925", "12390115 104 18129116545336220609", "12403259 415 18188206503198491653", "12916748 109 18410860949180924593", "13081056 2 18410575058935583708", "14341114 176 18335146383911583147", "15196674 1 18410856542459926886", "15536298 74 18341613689973847278", "17834072 33 18343580750319074999", "1813 80 16732986405653886628", "18186145 218 18113897126690232190", "18522853 276 18412263926118167561", "200 152 18060697286855772083", "20510252 161 18343303622086956729", "20645477 56 18409447020098240728", "20645477 70 18271808965254821678", "21267235 1 18339088102811148143", "21652331 79 18409166601804836693", "23402539 116 18341887515745575463", "23402655 69 18272650142788289822", "23559900 14 18272085045916060816", "245318 6 16882181539646840876", "296302 2 18412265038335329662", "3004659 81 18335706006072607998", "335352 9 18410856551989092558", "34797466 226 17417818373918060788", "34934 24 18411132567276438038", "350125 39 18410576210166576249", "3545911 37 18410857668010507236", "4214541 1 18410855434506310917", "4340502 62 16950286191618401099", "474 4 17822015354132537012", "495365 180 17418081157750617114", "4990 188 18060707165069621662", "5104073 3 18408887308565803899", "542803 24 17275388694291421209", "69090 78 18341891892016829287", "7364860 26 18268711606592360134", "77779 3 18410856542481058370", "9709674 26 18412269436450958334" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37109, 10, -2 }, { 1098, 10, -2 }, { 186, 10, -2 }, { 6, 10, -1 }, { 138, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { -334, 10, -2 }, { 1, 10, -2 }, { -59, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 856668, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 192, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 0.03", "10 -0.15", "11 0.31", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.57", "20 0.27", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.4", "3 -0.9", "30 0.4", "31 0.4", "4 -0.9", "5 0.26", "6 -0.15", "8 -0.15" } }, { 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 { 0, 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 { "11", "1 1 cation", "1 1 donor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "5 1 5 6 7 8 rings", "6 2 5 6 9 10 11 rings", "6 7 8 12 13 14 15 rings", "6 9 11 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 58 } } }