PC-Compounds ::= { { id { id cid 71228 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 9, 10, 10, 10, 10, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 12, 7, 11, 13, 8, 12, 15, 6, 9, 23, 8, 8, 9, 14, 11, 12, 21, 22, 16, 17, 24, 25, 26, 27, 28, 29, 18, 30, 19, 31, 20, 32, 20, 33, 34 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, 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, 32, 33, 34 }, conformers { { x { { -239, 10, -3 }, { 34763, 10, -4 }, { -3083, 10, -4 }, { 28553, 10, -4 }, { 9872, 10, -4 }, { 21335, 10, -4 }, { 4456, 10, -4 }, { 18512, 10, -4 }, { -484, 10, -4 }, { 16655, 10, -4 }, { 2862, 10, -4 }, { 27344, 10, -4 }, { -17237, 10, -4 }, { -13813, 10, -4 }, { 40831, 10, -4 }, { -22248, 10, -4 }, { -25826, 10, -4 }, { -35961, 10, -4 }, { -39537, 10, -4 }, { -44603, 10, -4 }, { 17103, 10, -4 }, { 18791, 10, -4 }, { 9813, 10, -4 }, { -12424, 10, -4 }, { -19221, 10, -4 }, { -19951, 10, -4 }, { 47445, 10, -4 }, { 4619, 10, -3 }, { 38228, 10, -4 }, { -1586, 10, -3 }, { -22381, 10, -4 }, { -39875, 10, -4 }, { -46285, 10, -4 }, { -55273, 10, -4 } }, y { { 27844, 10, -4 }, { 22188, 10, -4 }, { 4501, 10, -4 }, { -206, 10, -4 }, { -2869, 10, -3 }, { -22805, 10, -4 }, { -7425, 10, -4 }, { -9649, 10, -4 }, { -20066, 10, -4 }, { 16889, 10, -4 }, { 17032, 10, -4 }, { 13345, 10, -4 }, { 3642, 10, -4 }, { -25097, 10, -4 }, { -4783, 10, -4 }, { -6622, 10, -4 }, { 13088, 10, -4 }, { -7447, 10, -4 }, { 12264, 10, -4 }, { 1996, 10, -4 }, { 10273, 10, -4 }, { 26939, 10, -4 }, { -38757, 10, -4 }, { -33226, 10, -4 }, { -29776, 10, -4 }, { -17868, 10, -4 }, { 3559, 10, -4 }, { -11511, 10, -4 }, { -10059, 10, -4 }, { -13279, 10, -4 }, { 20929, 10, -4 }, { -15241, 10, -4 }, { 19554, 10, -4 }, { 1384, 10, -4 } }, z { { -976, 10, -4 }, { 4623, 10, -4 }, { -2031, 10, -4 }, { 3338, 10, -4 }, { -3384, 10, -4 }, { 7, 10, -4 }, { -2219, 10, -4 }, { 201, 10, -4 }, { -4877, 10, -4 }, { -9682, 10, -4 }, { -3756, 10, -4 }, { 275, 10, -4 }, { 47, 10, -3 }, { -8743, 10, -4 }, { 988, 10, -3 }, { 8426, 10, -4 }, { -5078, 10, -4 }, { 10856, 10, -4 }, { -2649, 10, -4 }, { 5318, 10, -4 }, { -18408, 10, -4 }, { -13541, 10, -4 }, { -4462, 10, -4 }, { -16021, 10, -4 }, { -471, 10, -4 }, { -14169, 10, -4 }, { 12372, 10, -4 }, { 3111, 10, -4 }, { 1911, 10, -3 }, { 14175, 10, -4 }, { -11748, 10, -4 }, { 17329, 10, -4 }, { -7042, 10, -4 }, { 7252, 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 "0001163C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 878192, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35575, 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 { "10493431 412 18196654218612518824", "10608611 8 18263082128648586309", "10967382 1 18410856538196627725", "10980938 120 18408892862032376221", "11132069 177 18343012307276678754", "11578080 2 16911673456512454769", "11680986 33 18336551490952287719", "12011746 2 18337956667050008038", "12382932 28 18411982481026743568", "12592029 89 18338244846570855595", "12633257 1 18114475504324248475", "13140716 1 18338509846089941962", "13583140 156 17241586403775848858", "14026960 21 18408608080041559009", "14178342 30 17762604488976946760", "14223421 5 18264489490220047709", "14790565 3 17974300008071703876", "15196674 1 18409167744192122025", "15219456 202 18334298639319929857", "15309172 13 18341618139544005273", "15375358 24 18335136441442133409", "16945 1 18340763750347872854", "19591789 44 18411143571014435542", "20261772 1 18339365278551768050", "204376 136 18342739662520477184", "20645477 70 18337104571650936373", "22182313 1 18123460580286986350", "23184049 59 18410572872770752232", "2334 1 18194679495860414678", "23463225 33 18333452066368300580", "23558518 356 17400926791518405236", "23559900 14 18119243969825838074", "2748010 2 17835511631724855174", "350125 39 17907864251250562161", "44154327 71 18409453617521396412", "484985 159 14788509738423816554", "495365 180 18198886059908332241", "5104073 3 18334581248131396169", "58807428 26 18338781399845374842", "6438718 38 17700980108681652390", "7064713 232 18273491286358217691", "7364860 26 18340774736478544639", "7832392 63 18340487897425258894", "81228 2 17401219875970681753", "84936 31 17488464070329441870", "9709674 26 18335145250404447731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37993, 10, -2 }, { 679, 10, -2 }, { 294, 10, -2 }, { 91, 10, -2 }, { 207, 10, -2 }, { 6, 10, -1 }, { 6, 10, -2 }, { -156, 10, -2 }, { 216, 10, -2 }, { -113, 10, -2 }, { -67, 10, -2 }, { 12, 10, -2 }, { 11, 10, -2 }, { 14, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 835308, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2034, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 0.12", "11 0.57", "12 0.57", "13 0.12", "14 0.18", "15 0.3", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "23 0.27", "3 -0.24", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.42", "5 0.3", "6 -0.71", "7 0.06", "8 0.35", "9 -0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 16, 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 acceptor", "1 10 anion", "1 2 acceptor", "1 5 donor", "5 5 6 7 8 9 rings", "6 13 16 17 18 19 20 rings", "7 3 4 7 8 10 11 12 rings" } } }, count { heavy-atom 20, 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 } } }