PC-Compounds ::= { { id { id cid 7543 }, 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 }, element { cl, cl, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15 }, aid2 { 12, 13, 16, 26, 27, 17, 28, 29, 6, 7, 18, 19, 8, 10, 9, 11, 12, 20, 13, 21, 14, 22, 15, 23, 16, 17, 16, 24, 17, 25 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { -36989, 10, -4 }, { 36955, 10, -4 }, { -47752, 10, -4 }, { 47718, 10, -4 }, { -11, 10, -4 }, { -12512, 10, -4 }, { 12696, 10, -4 }, { -18368, 10, -4 }, { 18344, 10, -4 }, { -18353, 10, -4 }, { 18335, 10, -4 }, { -30063, 10, -4 }, { 30038, 10, -4 }, { -30045, 10, -4 }, { 30028, 10, -4 }, { -359, 10, -2 }, { 35881, 10, -4 }, { 44, 10, -4 }, { 44, 10, -4 }, { -13801, 10, -4 }, { 13744, 10, -4 }, { -13903, 10, -4 }, { 13857, 10, -4 }, { -34489, 10, -4 }, { 3447, 10, -3 }, { -52117, 10, -4 }, { -51826, 10, -4 }, { 52107, 10, -4 }, { 51823, 10, -4 } }, y { { 24922, 10, -4 }, { 24929, 10, -4 }, { -283, 10, -4 }, { -273, 10, -4 }, { -7174, 10, -4 }, { -5278, 10, -4 }, { -5246, 10, -4 }, { 7352, 10, -4 }, { 7354, 10, -4 }, { -16143, 10, -4 }, { -16142, 10, -4 }, { 9116, 10, -4 }, { 912, 10, -3 }, { -1438, 10, -3 }, { -14377, 10, -4 }, { -175, 10, -3 }, { -1747, 10, -4 }, { -353, 10, -4 }, { -17167, 10, -4 }, { 15808, 10, -4 }, { 15778, 10, -4 }, { -2604, 10, -3 }, { -26016, 10, -4 }, { -22938, 10, -4 }, { -22934, 10, -4 }, { 8808, 10, -4 }, { -8272, 10, -4 }, { 8809, 10, -4 }, { -8272, 10, -4 } }, z { { -644, 10, -4 }, { -653, 10, -4 }, { -13885, 10, -4 }, { -13899, 10, -4 }, { 16369, 10, -4 }, { 8463, 10, -4 }, { 8339, 10, -4 }, { 7581, 10, -4 }, { 7584, 10, -4 }, { 1949, 10, -4 }, { 1957, 10, -4 }, { 185, 10, -4 }, { 187, 10, -4 }, { -5446, 10, -4 }, { -5438, 10, -4 }, { -6328, 10, -4 }, { -6322, 10, -4 }, { 24987, 10, -4 }, { 20944, 10, -4 }, { 12676, 10, -4 }, { 12686, 10, -4 }, { 2558, 10, -4 }, { 2592, 10, -4 }, { -10467, 10, -4 }, { -10461, 10, -4 }, { -14651, 10, -4 }, { -18559, 10, -4 }, { -14627, 10, -4 }, { -18529, 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 "00001D7700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 633393, 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 { 30446, 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 18040987445526857709", "11543360 7 18272086132025516487", "11715629 250 18333443253100573489", "12173636 292 18409161108947840711", "12346177 29 12679187068338250491", "12363563 72 14979953649039891450", "12553582 1 12103563112591396737", "12670546 177 18273497887701774501", "12707595 3 15841545275648938707", "12892183 10 11097858509998974846", "13296908 3 14836401419512809395", "13464514 151 18260556584836090810", "13675066 3 12468636149306723074", "13705890 14 17418097633092157482", "14123260 362 17530971288732783879", "14250199 8 18410016558563175152", "14251764 38 18263644133752101996", "15239191 94 13901913322985683318", "17804303 29 9366805020978671049", "1813 80 13686304607617064522", "18186145 218 17676771985057961282", "193927 3 13470404539115907543", "19862831 5 18202283597618167603", "200 152 17346883351113298970", "20361792 2 14764626425843650643", "20645477 70 17203613687821828118", "20671657 53 15985104123842119138", "20871999 31 18272086080955264393", "21713013 43 17704069629239794767", "21864079 5 18260825947820962561", "22079108 93 17531259327100291089", "221357 26 18343019991073553965", "22393880 68 18344150293553905926", "22646028 28 13183017427847014487", "231179 274 17167859768630680102", "23402539 116 18259987059514507980", "23402655 69 18339647732976272336", "23557571 272 17971475349508388763", "23559900 14 17988075591919014226", "25 1 18114189588124688514", "26918003 58 9799403391508278795", "3082319 5 18342738507211327755", "4028521 119 18186515510239009685", "4280585 95 17339863876231263078", "4371632 12 12387008651370272696", "474 4 17531251685614810972", "5161694 15 17988925530964512317", "5281201 14 18342746212540834436", "59027123 10 18343023285144528628", "633830 44 17823422587171308923", "7832392 63 18409167671172702089", "90316 7 9223232992296334771", "93112 12 18341896294236799930", "9981440 41 18044085989668858608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34363, 10, -2 }, { 917, 10, -2 }, { 221, 10, -2 }, { 119, 10, -2 }, { 3, 10, -2 }, { 117, 10, -2 }, { -6, 10, -2 }, { 289, 10, -2 }, { 43, 10, -1 }, { 0, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 }, { -18, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 72101, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 196, 10, 0 } } } } }, 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 { 1, 4, 7, 8, 10, 11, 5, 6, 9, 3, 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 { "27", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.18", "13 0.18", "14 -0.15", "15 -0.15", "16 0.1", "17 0.1", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "28 0.4", "29 0.4", "3 -0.9", "4 -0.9", "5 0.29", "6 -0.14", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "6", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "6 6 8 10 12 14 16 rings", "6 7 9 11 13 15 17 rings" } } }, count { heavy-atom 17, 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 } } }