PC-Compounds ::= { { id { id cid 11595259 }, 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 }, element { o, o, o, o, o, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 23, 23, 24, 25 }, aid2 { 21, 24, 18, 22, 8, 8, 7, 18, 35, 22, 36, 24, 12, 13, 14, 11, 13, 16, 15, 17, 18, 26, 27, 28, 15, 29, 30, 19, 31, 20, 32, 20, 33, 34, 22, 23, 25, 37, 25, 38 }, order { single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 41475, 10, -4 }, { -1259, 10, -4 }, { 18294, 10, -4 }, { 71885, 10, -4 }, { 55399, 10, -4 }, { 5298, 10, -4 }, { 17563, 10, -4 }, { 60524, 10, -4 }, { -28187, 10, -4 }, { -43082, 10, -4 }, { -49781, 10, -4 }, { -16718, 10, -4 }, { -32301, 10, -4 }, { -34776, 10, -4 }, { -45503, 10, -4 }, { -47355, 10, -4 }, { -60561, 10, -4 }, { -3457, 10, -4 }, { -58085, 10, -4 }, { -64676, 10, -4 }, { 36792, 10, -4 }, { 23585, 10, -4 }, { 45084, 10, -4 }, { 53581, 10, -4 }, { 56262, 10, -4 }, { -16567, 10, -4 }, { -17898, 10, -4 }, { -27068, 10, -4 }, { -31659, 10, -4 }, { -50503, 10, -4 }, { -42351, 10, -4 }, { -65858, 10, -4 }, { -61292, 10, -4 }, { -73027, 10, -4 }, { 3291, 10, -4 }, { 21797, 10, -4 }, { 436, 10, -2 }, { 6514, 10, -3 } }, y { { 576, 10, -4 }, { 20968, 10, -4 }, { -18526, 10, -4 }, { 4341, 10, -4 }, { 18406, 10, -4 }, { 5255, 10, -4 }, { 3292, 10, -4 }, { 6894, 10, -4 }, { 11206, 10, -4 }, { -5973, 10, -4 }, { 3816, 10, -4 }, { 15137, 10, -4 }, { -2114, 10, -4 }, { 20833, 10, -4 }, { 17178, 10, -4 }, { -19336, 10, -4 }, { -44, 10, -4 }, { 14306, 10, -4 }, { -22993, 10, -4 }, { -13366, 10, -4 }, { -104, 10, -2 }, { -9177, 10, -4 }, { -20962, 10, -4 }, { -3081, 10, -4 }, { -16235, 10, -4 }, { 8939, 10, -4 }, { 25456, 10, -4 }, { -9577, 10, -4 }, { 31241, 10, -4 }, { 24869, 10, -4 }, { -2703, 10, -3 }, { 7312, 10, -4 }, { -33361, 10, -4 }, { -16219, 10, -4 }, { -85, 10, -4 }, { 11207, 10, -4 }, { -30868, 10, -4 }, { -21784, 10, -4 } }, z { { 1236, 10, -4 }, { -195, 10, -4 }, { -17193, 10, -4 }, { 18038, 10, -4 }, { 14273, 10, -4 }, { -15963, 10, -4 }, { -10076, 10, -4 }, { 13074, 10, -4 }, { -8972, 10, -4 }, { -319, 10, -4 }, { 7399, 10, -4 }, { -17663, 10, -4 }, { -8451, 10, -4 }, { -1383, 10, -4 }, { 6755, 10, -4 }, { 328, 10, -4 }, { 15532, 10, -4 }, { -10296, 10, -4 }, { 8462, 10, -4 }, { 16047, 10, -4 }, { -4806, 10, -4 }, { -11146, 10, -4 }, { -4082, 10, -4 }, { 6203, 10, -4 }, { 3198, 10, -4 }, { -26711, 10, -4 }, { -21202, 10, -4 }, { -14408, 10, -4 }, { -1688, 10, -4 }, { 12604, 10, -4 }, { -5514, 10, -4 }, { 2155, 10, -3 }, { 8869, 10, -4 }, { 22377, 10, -4 }, { -24357, 10, -4 }, { -5335, 10, -4 }, { -8133, 10, -4 }, { 5888, 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 "00B0EDFB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 55043, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 57473, 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 18059856164175261516", "10029044 110 15194179120238811393", "10378564 45 8935002564562167908", "10753850 27 17313107475463962775", "11088757 655 18189334739852555251", "11809386 21 16805319973142622029", "1200032 147 11527409107554179263", "12124843 1 8358259207585154363", "12166972 35 15719400554916220087", "12390115 104 12967127220754664005", "12596602 18 16988568996085689575", "12708847 88 15358554106746686140", "13782708 43 17750787745867250002", "14251751 18 18334863818303271081", "14428016 204 14836135330052867659", "14840074 17 14836126546280504555", "15183329 4 8646776599083529724", "15188451 53 17312817178097035534", "15326921 28 17828765037432175021", "15348495 7 18342455902874418080", "16110190 28 18342179998628753975", "16120349 67 12902364835339398367", "16126227 98 17985256633506587408", "17349148 13 15936981730010476116", "17780758 139 18410859828885582701", "190975 80 18335984271674682723", "19377110 9 18337677511129076436", "20028762 73 17894917325640218362", "20621476 91 18186796993584089252", "21315759 148 18342181016335594790", "21315763 87 18408891728134961570", "21585480 29 18271803583460827055", "21623969 137 18202562869746023738", "21637258 2 16805324413874880223", "23389318 12 14129061384268816754", "2838139 119 11383835918216985087", "312425 54 18336830788412150305", "3383291 50 17822300127876883803", "38570 142 11455902364319432997", "3882209 13 17622991805397268999", "397830 11 18411979165665685132", "4258327 124 15554438592703995857", "50009960 94 17973726076356560963", "5104073 3 18341048502326549802", "5364581 5 18343300400951571321", "559249 180 17967540043791626733", "57724786 102 14261083034178856701", "59682541 35 18334852862158437848", "59682541 52 11386357162640363736", "6443934 186 18261114136163755796", "9689198 14 16343425107027886064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4702, 10, -1 }, { 1956, 10, -2 }, { 243, 10, -2 }, { 164, 10, -2 }, { 1339, 10, -2 }, { 18, 10, -2 }, { -12, 10, -2 }, { 729, 10, -2 }, { -1245, 10, -2 }, { -175, 10, -2 }, { 9, 10, -2 }, { 92, 10, -2 }, { -21, 10, -2 }, { 21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1029371, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2542, 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, 69, 73, 55, 14, 47, 45, 54, 39, 71, 46, 41, 62, 15, 3, 29, 59, 66, 44, 72, 63, 31, 19, 23, 37, 65, 57, 50, 70, 26, 17, 60, 35, 33, 28, 11, 67, 6, 24, 52, 48, 56, 53, 36, 68, 13, 42, 32, 61, 22, 34, 20, 16, 49, 12, 64, 8, 43, 51, 25, 40, 18, 5, 58, 2, 4, 9, 30, 21, 27, 38, 7, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.28", "12 0.2", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.05", "22 0.71", "23 -0.15", "24 0.22", "25 -0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.37", "37 0.15", "38 0.15", "4 -0.52", "5 -0.52", "6 -0.43", "7 -0.43", "8 0.96", "9 -0.14" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 21 23 24 25 rings", "6 10 11 16 17 19 20 rings", "6 9 10 11 13 14 15 rings" } } }, count { heavy-atom 25, 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 4 } } }