PC-Compounds ::= { { id { id cid 70680608 }, 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, 46 }, element { o, o, o, n, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 22, 16, 18, 41, 5, 7, 11, 6, 10, 8, 9, 9, 16, 12, 15, 28, 13, 29, 14, 30, 17, 18, 14, 31, 19, 32, 21, 20, 33, 34, 35, 20, 36, 37, 38, 39, 40, 23, 24, 25, 42, 26, 43, 27, 44, 27, 45, 46 }, order { single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -22184, 10, -4 }, { 40127, 10, -4 }, { -5219, 10, -4 }, { 1719, 10, -3 }, { 883, 10, -3 }, { 16294, 10, -4 }, { 29816, 10, -4 }, { 10973, 10, -4 }, { 29523, 10, -4 }, { -4813, 10, -4 }, { 12812, 10, -4 }, { 5572, 10, -4 }, { -9074, 10, -4 }, { -52, 10, -4 }, { 11251, 10, -4 }, { 4119, 10, -3 }, { 449, 10, -4 }, { 5098, 10, -4 }, { 6127, 10, -4 }, { 727, 10, -4 }, { 55392, 10, -4 }, { -31826, 10, -4 }, { -30813, 10, -4 }, { -42685, 10, -4 }, { -40658, 10, -4 }, { -52529, 10, -4 }, { -51516, 10, -4 }, { 37929, 10, -4 }, { -11424, 10, -4 }, { 19813, 10, -4 }, { -3837, 10, -4 }, { 15418, 10, -4 }, { -3815, 10, -4 }, { 14648, 10, -4 }, { 2948, 10, -4 }, { 6339, 10, -4 }, { -3267, 10, -4 }, { 58541, 10, -4 }, { 55561, 10, -4 }, { 62288, 10, -4 }, { -5165, 10, -4 }, { -22596, 10, -4 }, { -43525, 10, -4 }, { -39894, 10, -4 }, { -60985, 10, -4 }, { -59187, 10, -4 } }, y { { -22289, 10, -4 }, { -29927, 10, -4 }, { 11397, 10, -4 }, { -14884, 10, -4 }, { -3942, 10, -4 }, { 7522, 10, -4 }, { -10247, 10, -4 }, { 20794, 10, -4 }, { 3532, 10, -4 }, { -6573, 10, -4 }, { -28093, 10, -4 }, { 2748, 10, -3 }, { -19322, 10, -4 }, { -30562, 10, -4 }, { 26992, 10, -4 }, { -1854, 10, -3 }, { 40366, 10, -4 }, { 21165, 10, -4 }, { 39879, 10, -4 }, { 46566, 10, -4 }, { -13832, 10, -4 }, { -15176, 10, -4 }, { -13098, 10, -4 }, { -9992, 10, -4 }, { -5835, 10, -4 }, { -273, 10, -3 }, { -652, 10, -4 }, { 10059, 10, -4 }, { 184, 10, -3 }, { -3619, 10, -3 }, { -40674, 10, -4 }, { 21933, 10, -4 }, { 45713, 10, -4 }, { 16495, 10, -4 }, { 28584, 10, -4 }, { 44706, 10, -4 }, { 56597, 10, -4 }, { -619, 10, -3 }, { -981, 10, -3 }, { -22306, 10, -4 }, { 7411, 10, -4 }, { -17214, 10, -4 }, { -11575, 10, -4 }, { -4256, 10, -4 }, { 1307, 10, -4 }, { 4994, 10, -4 } }, z { { -10968, 10, -4 }, { 9032, 10, -4 }, { 21401, 10, -4 }, { -1822, 10, -4 }, { -3806, 10, -4 }, { -2106, 10, -4 }, { 1105, 10, -4 }, { -3389, 10, -4 }, { 995, 10, -4 }, { -6973, 10, -4 }, { -2796, 10, -4 }, { 7597, 10, -4 }, { -7918, 10, -4 }, { -5775, 10, -4 }, { -1588, 10, -3 }, { 3775, 10, -4 }, { 609, 10, -3 }, { 21143, 10, -4 }, { -17387, 10, -4 }, { -6402, 10, -4 }, { 303, 10, -4 }, { -4404, 10, -4 }, { 9351, 10, -4 }, { -11458, 10, -4 }, { 16054, 10, -4 }, { -4759, 10, -4 }, { 8998, 10, -4 }, { 2959, 10, -4 }, { -8781, 10, -4 }, { -1286, 10, -4 }, { -668, 10, -3 }, { -2456, 10, -3 }, { 14537, 10, -4 }, { 23768, 10, -4 }, { 28916, 10, -4 }, { -27114, 10, -4 }, { -7579, 10, -4 }, { 7452, 10, -4 }, { -9862, 10, -4 }, { 806, 10, -4 }, { 3027, 10, -3 }, { 15152, 10, -4 }, { -22175, 10, -4 }, { 26772, 10, -4 }, { -10252, 10, -4 }, { 14216, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436802000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 859556, 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 { 45773, 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 { "10162869 55 18201720644841694763", "10165383 225 17543655461404083165", "10688039 33 18261956223982461910", "10764073 3 17774144851501237984", "10940486 97 17986386905141355686", "11456790 92 18261398794169636587", "11513181 2 16913697588857339253", "12156800 1 17541340619823031737", "12166972 35 18271519892686646911", "12788726 201 18189046496065486474", "13004483 165 18336818694058642130", "13134695 92 18335421287535518503", "13140716 1 18338513032718207540", "13540713 4 17696743369233762622", "13590594 115 18408885118317358197", "13965767 371 17321516699070042757", "14790565 3 17832145300831025116", "14955137 171 18338813289439853758", "151778 21 18121514706814943553", "15238133 3 18261971643326654231", "15276724 80 18342178835404793062", "17980427 23 17489867167725962207", "1813 80 18340217310190988334", "18336668 15 18343585135665450225", "20600515 1 18272375295236559718", "20739085 24 18411143554008392630", "21133410 38 16907499552040564481", "21133410 90 17417513737032595185", "21641784 216 18189634756440050916", "21860390 5 18272657865535374599", "23419403 2 17558515120350775840", "23558518 356 17907570681351300558", "23559900 14 18264478654756239583", "283562 15 18265890264335199826", "345986 75 17970608719729582450", "4409770 3 18049426059456337292", "469060 322 18264217915474984680", "474 4 18267302217648349655", "5048184 11 17762626492194871125", "513202 73 17977113361916338850", "5252454 2 17692833883525274545", "5895379 119 15840733866538561009", "6086070 43 18043505336219575191", "79837 15 17329417355909227848", "86090 222 15023087172845576417", "9981440 41 17259326199409216795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53306, 10, -2 }, { 836, 10, -2 }, { 539, 10, -2 }, { 153, 10, -2 }, { 576, 10, -2 }, { 605, 10, -2 }, { -43, 10, -2 }, { -717, 10, -2 }, { -124, 10, -2 }, { -358, 10, -2 }, { 116, 10, -2 }, { 65, 10, -2 }, { 97, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1185555, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2844, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 38, 45, 32, 15, 33, 30, 27, 42, 14, 37, 44, 47, 17, 28, 24, 49, 50, 29, 40, 13, 23, 11, 46, 41, 20, 22, 36, 43, 48, 6, 8, 31, 39, 26, 35, 12, 9, 5, 34, 2, 19, 25, 21, 10, 3, 16, 4, 18, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.16", "10 -0.11", "11 -0.18", "12 -0.14", "13 0.08", "14 -0.15", "15 -0.15", "16 0.59", "17 -0.15", "18 0.42", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.06", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "4 0.33", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.2", "6 -0.05", "7 -0.24", "8 0.05", "9 -0.15" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 cation", "5 4 5 6 7 9 rings", "6 22 23 24 25 26 27 rings", "6 4 5 10 11 13 14 rings", "6 8 12 15 17 19 20 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 2 } } }