PC-Compounds ::= { { id { id cid 2737169 }, 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 { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 5, 11, 6, 8, 11, 9, 10, 29, 11, 12, 12, 7, 19, 20, 9, 21, 22, 10, 23, 24, 25, 26, 27, 28, 13, 14, 15, 16, 30, 17, 31, 18, 32, 18, 33, 34 }, order { single, single, single, single, single, single, single, single, double, single, double, 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 } }, 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 { { -4991, 10, -4 }, { -2165, 10, -3 }, { -47685, 10, -4 }, { 2304, 10, -4 }, { 11455, 10, -4 }, { -24544, 10, -4 }, { -29968, 10, -4 }, { -32549, 10, -4 }, { -44666, 10, -4 }, { -4653, 10, -3 }, { -8535, 10, -4 }, { 13135, 10, -4 }, { 26308, 10, -4 }, { 28682, 10, -4 }, { 36621, 10, -4 }, { 41442, 10, -4 }, { 4938, 10, -3 }, { 5179, 10, -3 }, { -15413, 10, -4 }, { -31484, 10, -4 }, { -23853, 10, -4 }, { -29062, 10, -4 }, { -32413, 10, -4 }, { -31241, 10, -4 }, { -51039, 10, -4 }, { -47414, 10, -4 }, { -53501, 10, -4 }, { -49838, 10, -4 }, { -57334, 10, -4 }, { 20838, 10, -4 }, { 35086, 10, -4 }, { 43326, 10, -4 }, { 57439, 10, -4 }, { 61725, 10, -4 } }, y { { -22838, 10, -4 }, { -1936, 10, -4 }, { 1485, 10, -4 }, { 1241, 10, -4 }, { -20089, 10, -4 }, { 12169, 10, -4 }, { 18888, 10, -4 }, { -11746, 10, -4 }, { 15723, 10, -4 }, { -5928, 10, -4 }, { -6283, 10, -4 }, { -7002, 10, -4 }, { -1211, 10, -4 }, { 11174, 10, -4 }, { -8019, 10, -4 }, { 16786, 10, -4 }, { -2407, 10, -4 }, { 9995, 10, -4 }, { 17411, 10, -4 }, { 13249, 10, -4 }, { 16156, 10, -4 }, { 29756, 10, -4 }, { -16944, 10, -4 }, { -19305, 10, -4 }, { 2008, 10, -3 }, { 208, 10, -2 }, { -14392, 10, -4 }, { 51, 10, -4 }, { 742, 10, -4 }, { 16676, 10, -4 }, { -1766, 10, -3 }, { 26435, 10, -4 }, { -7683, 10, -4 }, { 14363, 10, -4 } }, z { { -113, 10, -4 }, { 5128, 10, -4 }, { -9358, 10, -4 }, { 2902, 10, -4 }, { -1533, 10, -4 }, { 7724, 10, -4 }, { -4873, 10, -4 }, { 5442, 10, -4 }, { -7711, 10, -4 }, { 3219, 10, -4 }, { 2932, 10, -4 }, { 362, 10, -4 }, { -171, 10, -4 }, { 5743, 10, -4 }, { -6599, 10, -4 }, { 5225, 10, -4 }, { -7116, 10, -4 }, { -1204, 10, -4 }, { 10812, 10, -4 }, { 16142, 10, -4 }, { -13567, 10, -4 }, { -3687, 10, -4 }, { 15102, 10, -4 }, { -2396, 10, -4 }, { 87, 10, -4 }, { -17035, 10, -4 }, { 274, 10, -3 }, { 11797, 10, -4 }, { -12609, 10, -4 }, { 10878, 10, -4 }, { -11382, 10, -4 }, { 9839, 10, -4 }, { -12136, 10, -4 }, { -1609, 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 "0029C41100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 407019, 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 { 35744, 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 { "10498660 4 18335981986763085421", "10591671 39 18115038505300416230", "10608611 8 18271247248246716296", "10646746 165 18335702728189543892", "11128504 68 15841549708377058440", "11471102 20 18202005434831303754", "11595378 159 16588296142679166509", "12236239 1 17095241449664472768", "12403259 415 18412829100780427760", "12507557 5 17458628947190696109", "12596602 18 15502664827059676536", "12670546 177 17847056701015655927", "12670546 56 17385433298340537890", "12916748 109 18408890650229687954", "12969540 114 18337939156320571471", "13081056 2 18413111675374066184", "13533116 47 17676760981636859075", "13583140 156 17530687636176291968", "13740256 8 10159690313509587908", "14123255 352 18334293171383560948", "14123255 52 18409727370009875626", "14252887 29 11819268941334075152", "14528608 73 18413383233292454533", "14573314 32 18409452470706885468", "15196674 1 18410857642124736896", "15885798 251 9655575227285528799", "1813 80 12751237016975708522", "18186145 218 18201166485557206514", "193927 3 11743831508281083165", "19489759 90 17530682130365509795", "200 152 17275106124124391395", "20281475 54 9439104464735734955", "20645477 56 18270120244295830322", "20645477 70 17560533824184623814", "21033648 29 18412256268070543248", "21503847 285 17095250241636965316", "21524375 3 18411422812655618394", "221357 26 18131913745376267168", "231179 274 18333732399210511314", "23227448 37 18269552913011602020", "23402539 116 18340763831588397711", "23402655 69 18202563960192956775", "23557571 272 18260278442732948159", "23559900 14 18270116795432401418", "314173 85 10953735595308816258", "351380 180 18412543219299016528", "3545911 37 18334861601894411507", "4028521 119 18411981360161663465", "4214541 1 18411140238140529448", "441001 317 18334012783270978881", "4990 188 18060425690145703910", "5104073 3 18187931612791417307", "5281201 14 18131079203592846060", "542803 24 16298106492603915572", "633830 44 17774455883809083707", "69090 78 18131354145708242358", "9981440 41 18113337496878627643" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35436, 10, -2 }, { 1156, 10, -2 }, { 207, 10, -2 }, { 86, 10, -2 }, { 173, 10, -2 }, { 22, 10, -2 }, { 4, 10, -2 }, { -432, 10, -2 }, { 189, 10, -2 }, { -58, 10, -2 }, { 4, 10, -2 }, { -22, 10, -2 }, { -13, 10, -2 }, { 104, 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 { 740037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2011, 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 { 2, 5, 31, 22, 10, 15, 19, 1, 24, 28, 13, 17, 16, 8, 23, 21, 18, 3, 6, 9, 11, 20, 27, 7, 25, 29, 12, 26, 14, 4, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 0.18", "10 0.27", "11 0.46", "12 0.46", "13 0.05", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.82", "29 0.36", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.51", "6 0.37", "8 0.37", "9 0.27" } }, { 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 { 34, 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 3 cation", "1 3 donor", "3 2 4 11 cation", "3 4 5 12 cation", "5 1 4 5 11 12 rings", "6 13 14 15 16 17 18 rings", "7 2 3 6 7 8 9 10 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 1 } } }