PC-Compounds ::= { { id { id cid 661336 }, 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 }, element { 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, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 5, 6, 9, 10, 13, 27, 9, 16, 11, 16, 7, 19, 20, 8, 21, 22, 8, 23, 24, 25, 26, 10, 11, 12, 13, 14, 15, 17, 28, 18, 29, 30, 18, 31, 32 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, 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 }, conformers { { x { { 24908, 10, -4 }, { -3954, 10, -4 }, { 15975, 10, -4 }, { -8009, 10, -4 }, { 24774, 10, -4 }, { 37902, 10, -4 }, { 39495, 10, -4 }, { 45196, 10, -4 }, { 14115, 10, -4 }, { 1148, 10, -4 }, { -9616, 10, -4 }, { -2157, 10, -3 }, { -17732, 10, -4 }, { -35315, 10, -4 }, { -27001, 10, -4 }, { 4943, 10, -4 }, { -44687, 10, -4 }, { -40571, 10, -4 }, { 19695, 10, -4 }, { 20458, 10, -4 }, { 43195, 10, -4 }, { 36972, 10, -4 }, { 40888, 10, -4 }, { 44287, 10, -4 }, { 56063, 10, -4 }, { 42688, 10, -4 }, { 1206, 10, -4 }, { -3867, 10, -3 }, { -2381, 10, -3 }, { 6759, 10, -4 }, { -55296, 10, -4 }, { -48019, 10, -4 } }, y { { -126, 10, -3 }, { -10216, 10, -4 }, { 20672, 10, -4 }, { 24741, 10, -4 }, { -14791, 10, -4 }, { 2079, 10, -4 }, { -18845, 10, -4 }, { -11324, 10, -4 }, { 7308, 10, -4 }, { 2485, 10, -4 }, { 1128, 10, -3 }, { 3569, 10, -4 }, { -9857, 10, -4 }, { 6693, 10, -4 }, { -20332, 10, -4 }, { 28471, 10, -4 }, { -3687, 10, -4 }, { -16987, 10, -4 }, { -2171, 10, -3 }, { -15322, 10, -4 }, { 9117, 10, -4 }, { 6455, 10, -4 }, { -29668, 10, -4 }, { -15381, 10, -4 }, { -10195, 10, -4 }, { -16585, 10, -4 }, { -18842, 10, -4 }, { 17018, 10, -4 }, { -30694, 10, -4 }, { 39153, 10, -4 }, { -1329, 10, -4 }, { -24897, 10, -4 } }, z { { 152, 10, -4 }, { -445, 10, -4 }, { 957, 10, -4 }, { 92, 10, -3 }, { 5658, 10, -4 }, { -563, 10, -3 }, { 5723, 10, -4 }, { -6178, 10, -4 }, { 405, 10, -4 }, { 104, 10, -4 }, { 368, 10, -4 }, { -41, 10, -4 }, { -546, 10, -4 }, { -31, 10, -4 }, { -1042, 10, -4 }, { 1176, 10, -4 }, { -526, 10, -4 }, { -1023, 10, -4 }, { -1106, 10, -4 }, { 15702, 10, -4 }, { 892, 10, -4 }, { -15624, 10, -4 }, { 4999, 10, -4 }, { 1496, 10, -3 }, { -5708, 10, -4 }, { -15469, 10, -4 }, { -899, 10, -4 }, { 354, 10, -4 }, { -1429, 10, -4 }, { 1619, 10, -4 }, { -521, 10, -4 }, { -1402, 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 "000A175800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 512542, 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 { 40922, 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 { "10062212 137 18343017800835418431", "10616163 171 18339645516873751230", "10618630 7 18409729547658235678", "10967382 1 18266457792058529291", "11543360 7 16153716452359556855", "11578080 2 17605529134085765660", "11680986 33 18193839468850212873", "12032990 46 18411139160214488363", "12403259 327 15051733118239396974", "12553582 1 18410285900299661018", "13140716 1 18341617031542773945", "13288520 33 18413111636661455294", "138480 1 14663860132244000328", "13862211 1 18411695461574788503", "14115302 16 17895205423366341230", "14178342 30 17975397037587411546", "14790565 3 17763469409117306561", "14866123 147 17837777729241952347", "15042514 8 18122907525547798696", "15099037 51 18410006599187870805", "15196674 1 18410856568229730670", "15352361 1 18411418401703060878", "15375462 189 18259985950711592298", "15442244 35 18412546539546184753", "15536298 74 18270679891008165136", "16752209 62 18191853531670116465", "16945 1 18410004403985062505", "17492 89 18124311872722845927", "17804303 29 18413109459308032957", "18186145 218 17749659796764738263", "18222031 100 18202557393314821815", "19141452 34 18131350813061540647", "200 152 18187365407020910018", "20028762 73 18059011817325889703", "20281475 54 18410013225758126736", "20291156 8 18410573985320373122", "20510252 161 18128253377015483888", "20645477 70 18268144438959604583", "20871998 22 18411975897090155960", "20871999 31 18261391113655177060", "21029758 27 18334584533622887277", "21250096 35 18411134731945203978", "21267235 1 18410583880782929615", "21296965 67 18412261731353014472", "221490 88 18191311691528570827", "2255824 54 18191588759926708572", "2297311 6 18271536290950748766", "23366157 5 18042964470349621212", "23402539 116 18200585904894891045", "23463225 33 18411701010566591719", "23557571 272 18058455301147872956", "23559900 14 18412538795925871864", "2748010 2 18339067311059045621", "2871803 45 18334575724761150630", "3004659 81 18114463375442488742", "3091708 16 9138052700683608496", "314173 41 18410300232721390470", "335352 9 18411419480335743645", "34934 24 18341045328424852116", "352729 6 17473815130867732921", "465052 167 18343027726309959695", "5104073 3 18412826893082530465", "7364860 26 18198059390093303720", "8809292 202 18334297595442650907", "8863177 126 17897742083187566187", "9709674 26 18120372318180764939", "9981440 41 17329984111019512337" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35051, 10, -2 }, { 828, 10, -2 }, { 262, 10, -2 }, { 68, 10, -2 }, { 124, 10, -2 }, { 124, 10, -2 }, { -1, 10, -2 }, { -517, 10, -2 }, { -68, 10, -2 }, { 2, 10, -1 }, { 2, 10, -1 }, { 28, 10, -2 }, { -9, 10, -2 }, { -29, 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 { 787818, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1833, 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 { "21", "1 -0.84", "10 -0.15", "11 0.26", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.47", "17 -0.15", "18 -0.15", "2 0.03", "27 0.27", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 0.37", "6 0.37", "9 0.41" } }, { 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 { 2, 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 { "8", "1 2 cation", "1 2 donor", "3 1 3 9 cation", "3 3 4 16 cation", "5 1 5 6 7 8 rings", "5 2 10 11 12 13 rings", "6 12 13 14 15 17 18 rings", "6 3 4 9 10 11 16 rings" } } }, count { heavy-atom 18, 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 3 } } }