PC-Compounds ::= { { id { id cid 2837966 }, 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, 38, 39, 40, 41, 42, 43, 44, 45 }, element { o, o, o, o, o, n, n, n, n, c, c, c, 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 }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 8, value 1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 15, 8, 8, 9, 9, 10, 11, 14, 12, 13, 15, 22, 27, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 17, 18, 16, 19, 36, 37, 20, 38, 21, 39, 23, 24, 22, 40, 22, 41, 25, 42, 26, 43, 27, 44, 27, 45 }, order { double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 23473, 10, -4 }, { -87301, 10, -4 }, { -87951, 10, -4 }, { 87848, 10, -4 }, { 86425, 10, -4 }, { -25326, 10, -4 }, { 3573, 10, -4 }, { -81566, 10, -4 }, { 81171, 10, -4 }, { -18029, 10, -4 }, { -17654, 10, -4 }, { -4689, 10, -4 }, { -3553, 10, -4 }, { -39208, 10, -4 }, { 17463, 10, -4 }, { 2527, 10, -3 }, { -46204, 10, -4 }, { -469, 10, -2 }, { 39944, 10, -4 }, { -60111, 10, -4 }, { -60806, 10, -4 }, { -67411, 10, -4 }, { 47519, 10, -4 }, { 45948, 10, -4 }, { 61197, 10, -4 }, { 59626, 10, -4 }, { 6725, 10, -3 }, { -16293, 10, -4 }, { -23828, 10, -4 }, { -22479, 10, -4 }, { -17129, 10, -4 }, { 724, 10, -4 }, { -6337, 10, -4 }, { 2076, 10, -4 }, { -4006, 10, -4 }, { 2329, 10, -3 }, { 21982, 10, -4 }, { -40828, 10, -4 }, { -42101, 10, -4 }, { -64917, 10, -4 }, { -66172, 10, -4 }, { 4291, 10, -3 }, { 40102, 10, -4 }, { 6682, 10, -3 }, { 64, 10, -1 } }, y { { 6628, 10, -4 }, { 12072, 10, -4 }, { -984, 10, -3 }, { -5449, 10, -4 }, { 12632, 10, -4 }, { -455, 10, -4 }, { -609, 10, -4 }, { 961, 10, -4 }, { 2634, 10, -4 }, { 1058, 10, -3 }, { -11986, 10, -4 }, { 5712, 10, -4 }, { -7781, 10, -4 }, { -108, 10, -4 }, { 522, 10, -4 }, { -6342, 10, -4 }, { 12135, 10, -4 }, { -11984, 10, -4 }, { -3984, 10, -4 }, { 12482, 10, -4 }, { -11636, 10, -4 }, { 597, 10, -4 }, { -12841, 10, -4 }, { 7054, 10, -4 }, { -10645, 10, -4 }, { 9251, 10, -4 }, { 402, 10, -4 }, { 18472, 10, -4 }, { 14867, 10, -4 }, { -16589, 10, -4 }, { -19516, 10, -4 }, { 14057, 10, -4 }, { -1802, 10, -4 }, { -16632, 10, -4 }, { -999, 10, -4 }, { -17117, 10, -4 }, { -2633, 10, -4 }, { 21588, 10, -4 }, { -21693, 10, -4 }, { 22191, 10, -4 }, { -21088, 10, -4 }, { -21469, 10, -4 }, { 14025, 10, -4 }, { -17745, 10, -4 }, { 17963, 10, -4 } }, z { { -13119, 10, -4 }, { 3404, 10, -4 }, { 226, 10, -3 }, { -6865, 10, -4 }, { 5502, 10, -4 }, { -1876, 10, -4 }, { -3549, 10, -4 }, { 2371, 10, -4 }, { 32, 10, -4 }, { -8185, 10, -4 }, { 2901, 10, -4 }, { -13803, 10, -4 }, { 7048, 10, -4 }, { -809, 10, -4 }, { -4249, 10, -4 }, { 6689, 10, -4 }, { 352, 10, -4 }, { -875, 10, -4 }, { 4948, 10, -4 }, { 1387, 10, -4 }, { 158, 10, -4 }, { 129, 10, -3 }, { -267, 10, -3 }, { 10946, 10, -4 }, { -4299, 10, -4 }, { 9316, 10, -4 }, { 1694, 10, -4 }, { -77, 10, -3 }, { -16449, 10, -4 }, { 11609, 10, -4 }, { -5058, 10, -4 }, { -18387, 10, -4 }, { -21624, 10, -4 }, { 10119, 10, -4 }, { 15656, 10, -4 }, { 639, 10, -3 }, { 16466, 10, -4 }, { 584, 10, -4 }, { -1887, 10, -4 }, { 2284, 10, -4 }, { 21, 10, -4 }, { -7404, 10, -4 }, { 16891, 10, -4 }, { -10311, 10, -4 }, { 14125, 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 "002B4DCE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 912365, 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 { 55986, 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 17704071802719878983", "10050765 1 17243313878345583959", "10299344 5 18187082849833630138", "106641 1 18410292531649583461", "10670039 82 9943535098519589127", "11315181 36 18202566173171934673", "12236239 1 18186525415346035365", "12516196 113 18259702293838786509", "12838862 33 17385991901607941259", "13533116 47 17917428675521007142", "14123256 10 16732983119782403890", "14150022 121 18340767044620463761", "14251764 18 17676205766776637961", "14251764 46 18334294275838814066", "14933364 13 18273213097094804664", "15131766 46 17200213040250287832", "15247644 1 14707208816276638953", "15419008 47 18342451534719592488", "15461852 350 17489579083422357165", "15510794 2 18272937119639900910", "15840311 113 18334860554656283988", "15849732 13 18413107268563476094", "15980000 95 17458065962598683853", "16120349 18 17676209117204973156", "18335252 98 18411420596615829042", "21033648 29 18200859790980933650", "21150785 3 11818992985121197405", "21267235 1 17821449053634938188", "21792961 116 16702306715202416939", "22224240 67 18113053835309726170", "232437 2 18408604747822534250", "249057 3 8502366737227100186", "3092352 35 16487254374667140247", "335352 9 17603868927251303519", "33684 2 17275105024813327426", "4073 2 18334858376743926386", "4325135 7 18113337513773243710", "5219985 9 16660361484885413965", "5283156 175 12396295954984201268", "5758199 1 18040715857195655987", "59682541 35 17530685424247054753", "59755656 520 16415469459069802469", "67123 10 18413389843041310035", "8209 1 18410856559639802570", "9663363 56 16588019122073684637" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50638, 10, -2 }, { 2899, 10, -2 }, { 13, 10, -1 }, { 93, 10, -2 }, { 1, 10, -1 }, { 1, 10, -2 }, { -9, 10, -2 }, { -233, 10, -2 }, { 325, 10, -2 }, { 6, 10, -1 }, { 4, 10, -2 }, { -73, 10, -2 }, { -13, 10, -2 }, { 65, 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 { 1085076, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2789, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 38, 15, 21, 43, 54, 26, 36, 19, 25, 49, 5, 24, 57, 53, 55, 48, 42, 20, 41, 40, 10, 44, 27, 35, 23, 45, 39, 6, 52, 22, 9, 2, 28, 51, 11, 50, 7, 56, 8, 14, 16, 4, 46, 32, 34, 47, 12, 33, 3, 18, 29, 13, 37, 30, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.37", "11 0.37", "12 0.3", "13 0.3", "14 0.1", "15 0.57", "16 0.2", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.52", "20 -0.15", "21 -0.15", "22 0.13", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.13", "3 -0.52", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.52", "6 -0.84", "7 -0.66", "8 0.91", "9 0.91" } }, { 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 { 72, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 cation", "6 14 17 18 20 21 22 rings", "6 19 23 24 25 26 27 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 } } }