PC-Compounds ::= { { id { id cid 71195 }, 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 { s, o, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 10, 12, 5, 32, 17, 23, 11, 21, 22, 6, 7, 8, 9, 24, 25, 10, 13, 12, 14, 11, 26, 27, 15, 28, 29, 16, 17, 30, 18, 31, 19, 33, 20, 34, 19, 20, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 8, parity any, type tetrahedral } }, 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 { { 6093, 10, -4 }, { -3246, 10, -4 }, { 43165, 10, -4 }, { -24365, 10, -4 }, { -2863, 10, -4 }, { -9975, 10, -4 }, { 1189, 10, -3 }, { -10475, 10, -4 }, { -24374, 10, -4 }, { 16676, 10, -4 }, { -31262, 10, -4 }, { -723, 10, -3 }, { 21078, 10, -4 }, { -21613, 10, -4 }, { 30267, 10, -4 }, { -14789, 10, -4 }, { 34569, 10, -4 }, { -29042, 10, -4 }, { 39174, 10, -4 }, { -256, 10, -2 }, { -30759, 10, -4 }, { -24119, 10, -4 }, { 568, 10, -2 }, { -4503, 10, -4 }, { -9795, 10, -4 }, { -30238, 10, -4 }, { -25289, 10, -4 }, { -31177, 10, -4 }, { -41787, 10, -4 }, { 17765, 10, -4 }, { -24611, 10, -4 }, { -3811, 10, -4 }, { 3407, 10, -3 }, { -12356, 10, -4 }, { -37492, 10, -4 }, { 49489, 10, -4 }, { -31351, 10, -4 }, { -25231, 10, -4 }, { -41132, 10, -4 }, { -30707, 10, -4 }, { -17317, 10, -4 }, { -34081, 10, -4 }, { -20216, 10, -4 }, { 57853, 10, -4 }, { 61407, 10, -4 }, { 62199, 10, -4 } }, y { { 22439, 10, -4 }, { -2486, 10, -4 }, { -15819, 10, -4 }, { -34821, 10, -4 }, { 1379, 10, -4 }, { -9331, 10, -4 }, { 204, 10, -3 }, { 14599, 10, -4 }, { -11219, 10, -4 }, { 10973, 10, -4 }, { -22079, 10, -4 }, { 24396, 10, -4 }, { -7024, 10, -4 }, { 16951, 10, -4 }, { 10916, 10, -4 }, { 36213, 10, -4 }, { -6989, 10, -4 }, { 28732, 10, -4 }, { 202, 10, -3 }, { 38391, 10, -4 }, { -45219, 10, -4 }, { -38778, 10, -4 }, { -15282, 10, -4 }, { -18795, 10, -4 }, { -6638, 10, -4 }, { -2226, 10, -4 }, { -1309, 10, -3 }, { -19116, 10, -4 }, { -22808, 10, -4 }, { -14366, 10, -4 }, { 9709, 10, -4 }, { -12172, 10, -4 }, { 17806, 10, -4 }, { 43871, 10, -4 }, { 30327, 10, -4 }, { 2625, 10, -4 }, { 47571, 10, -4 }, { -54648, 10, -4 }, { -47031, 10, -4 }, { -4243, 10, -3 }, { -32598, 10, -4 }, { -38591, 10, -4 }, { -48981, 10, -4 }, { -17713, 10, -4 }, { -5674, 10, -4 }, { -22993, 10, -4 } }, z { { 17291, 10, -4 }, { -18775, 10, -4 }, { -8883, 10, -4 }, { 5571, 10, -4 }, { -4925, 10, -4 }, { 3548, 10, -4 }, { -958, 10, -4 }, { -3848, 10, -4 }, { -1041, 10, -4 }, { 8769, 10, -4 }, { 7206, 10, -4 }, { 5682, 10, -4 }, { -6681, 10, -4 }, { -12198, 10, -4 }, { 12341, 10, -4 }, { 6525, 10, -4 }, { -3115, 10, -4 }, { -1133, 10, -3 }, { 6382, 10, -4 }, { -198, 10, -3 }, { 13652, 10, -4 }, { -8522, 10, -4 }, { -471, 10, -3 }, { 2625, 10, -4 }, { 14192, 10, -4 }, { 1072, 10, -4 }, { -11779, 10, -4 }, { 17774, 10, -4 }, { 4162, 10, -4 }, { -13994, 10, -4 }, { -19737, 10, -4 }, { -19354, 10, -4 }, { 19859, 10, -4 }, { 13864, 10, -4 }, { -17962, 10, -4 }, { 9672, 10, -4 }, { -1241, 10, -4 }, { 12881, 10, -4 }, { 10607, 10, -4 }, { 24248, 10, -4 }, { -14455, 10, -4 }, { -13094, 10, -4 }, { -9524, 10, -4 }, { 5917, 10, -4 }, { -7245, 10, -4 }, { -10304, 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 "0001161B00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 820669, 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 { 35549, 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 { "107951 10 18124597474761318341", "11578080 2 15982530210187303929", "12293681 160 17555440735521303888", "12293681 25 17978763999536368975", "12549972 3 17987499469237404714", "12553582 1 17906452482367831134", "12643181 29 17977954484776483606", "12788726 201 18336815416967466123", "13140716 1 18265335182444964115", "13681431 1 17610632190539899921", "13690498 29 18269294464156958110", "13941206 138 17834118545891611808", "13955234 65 17112431454950952931", "14251757 5 18409172095052235959", "14955137 171 17329433255503968528", "15163728 17 17031058295337776789", "15420108 30 16467536059119960449", "15422964 175 18123744519962826058", "15927050 60 17908143179570532015", "16945 1 18267861692446071624", "19427546 20 18336560356482088452", "200 152 15696569076049413884", "20645476 183 18191585238006254420", "20739085 24 17332510780044185128", "21033648 29 18121207680814850440", "22182313 1 17988917899641337176", "2255824 54 17112981223411728823", "22849339 104 18195828292285729854", "23466295 7 18339375084315669290", "23493267 7 18267580204858395552", "23557571 272 18338502132196952400", "23559900 14 18128807553025829120", "24941158 1 16745403465386823787", "2748010 2 18058996372274689920", "3091708 16 9346925790909017275", "3380486 145 17487879297953053376", "3759504 43 18193559956599943804", "4058900 60 17547303202587624040", "4409770 3 18336831892514215431", "44802255 64 17606967192057049318", "59755656 520 18119811309283146572", "7097593 13 17695636538358936043", "7364860 26 17183910705740067379", "81228 2 18334289894597885577", "9709674 26 18200577147483467648" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46046, 10, -2 }, { 737, 10, -2 }, { 562, 10, -2 }, { 139, 10, -2 }, { 1055, 10, -2 }, { 261, 10, -2 }, { -7, 10, -2 }, { 535, 10, -2 }, { 69, 10, -2 }, { -884, 10, -2 }, { -118, 10, -2 }, { -19, 10, -2 }, { -8, 10, -2 }, { 238, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 971035, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2612, 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 { 4, 12, 6, 3, 15, 8, 5, 14, 9, 1, 13, 11, 10, 2, 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 { "29", "1 -0.2", "10 0.1", "11 0.27", "12 0.1", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.27", "22 0.27", "23 0.28", "3 -0.36", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.81", "5 0.57", "7 -0.14", "8 -0.14" } }, { 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 { 54, 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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "6 1 5 7 8 10 12 rings", "6 7 10 13 15 17 19 rings", "6 8 12 14 16 18 20 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }