PC-Compounds ::= { { id { id cid 55386683 }, 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 { br, s, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 18, 12, 14, 22, 16, 14, 16, 31, 15, 8, 9, 23, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 12, 13, 14, 15, 17, 18, 19, 20, 21, 32, 22, 33, 22, 34 }, order { single, single, single, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 3095, 10, -3 }, { -17296, 10, -4 }, { 65595, 10, -4 }, { 10242, 10, -4 }, { 2599, 10, -4 }, { -16206, 10, -4 }, { -58775, 10, -4 }, { -58005, 10, -4 }, { -47118, 10, -4 }, { -45097, 10, -4 }, { -34041, 10, -4 }, { -3332, 10, -3 }, { -21038, 10, -4 }, { -11041, 10, -4 }, { -1837, 10, -3 }, { 12408, 10, -4 }, { 26569, 10, -4 }, { 35799, 10, -4 }, { 30524, 10, -4 }, { 48982, 10, -4 }, { 43705, 10, -4 }, { 52935, 10, -4 }, { -68278, 10, -4 }, { -58596, 10, -4 }, { -58464, 10, -4 }, { -66679, 10, -4 }, { -46792, 10, -4 }, { -48901, 10, -4 }, { -43786, 10, -4 }, { -45989, 10, -4 }, { 6027, 10, -4 }, { 23479, 10, -4 }, { 5632, 10, -3 }, { 46791, 10, -4 } }, y { { -23092, 10, -4 }, { -14935, 10, -4 }, { 9938, 10, -4 }, { -19776, 10, -4 }, { 1877, 10, -4 }, { 34873, 10, -4 }, { 1478, 10, -4 }, { -10317, 10, -4 }, { 11288, 10, -4 }, { -1845, 10, -3 }, { 4144, 10, -4 }, { -9344, 10, -4 }, { 9932, 10, -4 }, { 674, 10, -4 }, { 23704, 10, -4 }, { -8034, 10, -4 }, { -3551, 10, -4 }, { -9191, 10, -4 }, { 6645, 10, -4 }, { -4633, 10, -4 }, { 11205, 10, -4 }, { 5565, 10, -4 }, { 6787, 10, -4 }, { -2387, 10, -4 }, { -6463, 10, -4 }, { -16878, 10, -4 }, { 1825, 10, -3 }, { 17209, 10, -4 }, { -25197, 10, -4 }, { -24638, 10, -4 }, { 11224, 10, -4 }, { 11114, 10, -4 }, { -8903, 10, -4 }, { 19136, 10, -4 } }, z { { 18534, 10, -4 }, { -3588, 10, -4 }, { -1798, 10, -4 }, { -5608, 10, -4 }, { -273, 10, -4 }, { 6854, 10, -4 }, { 4161, 10, -4 }, { -5645, 10, -4 }, { 2149, 10, -4 }, { -3784, 10, -4 }, { 675, 10, -4 }, { -225, 10, -3 }, { 1738, 10, -4 }, { -349, 10, -4 }, { 4563, 10, -4 }, { -2814, 10, -4 }, { -2244, 10, -4 }, { 6564, 10, -4 }, { -10903, 10, -4 }, { 6714, 10, -4 }, { -10752, 10, -4 }, { -1942, 10, -4 }, { 2899, 10, -4 }, { 14433, 10, -4 }, { -15913, 10, -4 }, { -4305, 10, -4 }, { 10606, 10, -4 }, { -6914, 10, -4 }, { -1232, 10, -3 }, { 5231, 10, -4 }, { 1831, 10, -4 }, { -17874, 10, -4 }, { 13502, 10, -4 }, { -17499, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034D223B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 482764, 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 { 35578, 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 { "10090160 65 18113054947706320475", "10366900 7 18412826905983425114", "10595046 47 18334012795796976763", "10670039 82 18340220600557962852", "10906281 52 18340506516361830959", "12107183 9 17614274464519548458", "12236239 1 18334293162756741966", "12390115 104 17631186182053571681", "12516196 113 18272932752337914981", "12596602 18 18040433282844350618", "12788726 201 18340768152747419545", "12916748 109 18343587339495200300", "13167823 11 18261388910316251395", "13533116 47 18187359900883574946", "13631057 29 18042969976624613955", "14341114 176 18334017155463342194", "14341114 328 18408603647461548259", "14787075 74 18334858342125198667", "15927050 60 17335058344196309525", "17349148 13 18186523189387333671", "17492 89 18265612074449587426", "18681886 176 18272088340192510124", "19377110 9 18408888408135486193", "200 152 18260827107493209135", "20511986 3 18261659437674155351", "20715895 44 17830162512088485565", "21033648 29 15769485439875511427", "21065198 48 18262234426594954698", "21267235 1 18342463694456964887", "22224240 67 17749666385803544840", "2297311 6 18059584589145861964", "23402539 116 18411978070459360127", "23557571 272 17774732965097963485", "23559900 14 18270956946801346281", "300161 21 18333728018212137055", "3004659 81 18333731286576962078", "312423 11 18188780418155855578", "335352 9 18342452665571493949", "34797466 226 17418102060728978444", "34934 24 18341330003548006087", "3545911 37 18333733520307790910", "3633792 109 17749656403714519159", "4325135 7 18408040723583639031", "4340502 62 17167864175009124682", "474 4 17749396996437582564", "5104073 3 18337675222090576683", "542803 24 18410292518775484551", "5486654 2 18341333365832308639", "5758199 1 18114180887275151480", "59755656 215 18341341020065540702", "67856867 119 18262801894474683156" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43944, 10, -2 }, { 1423, 10, -2 }, { 246, 10, -2 }, { 105, 10, -2 }, { 174, 10, -2 }, { 89, 10, -2 }, { 21, 10, -2 }, { 1, 10, -1 }, { -41, 10, -2 }, { -6, 10, -1 }, { 77, 10, -2 }, { 78, 10, -2 }, { -26, 10, -2 }, { -215, 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 { 926466, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2504, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 9, 7, 13, 12, 6, 4, 10, 14, 11, 2, 5, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.11", "10 0.18", "11 -0.18", "12 -0.14", "13 0.02", "14 0.1", "15 0.54", "16 0.54", "17 0.09", "18 0.11", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.19", "3 -0.19", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.49", "6 -0.56", "9 0.18" } }, { 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 { 38, 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 hydrophobe", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 2 11 12 13 14 rings", "6 17 18 19 20 21 22 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 22, 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 } } }