PC-Compounds ::= { { id { id cid 208921 }, 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 }, element { cl, n, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 14, 6, 7, 10, 8, 9, 12, 5, 16, 21, 17, 8, 22, 23, 9, 24, 25, 26, 27, 28, 29, 11, 30, 31, 13, 32, 33, 14, 15, 16, 17, 18, 19, 34, 35, 36, 20, 37, 20, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 3565, 10, -3 }, { -5419, 10, -4 }, { 22595, 10, -4 }, { -61835, 10, -4 }, { -64196, 10, -4 }, { -329, 10, -4 }, { 2947, 10, -4 }, { 14066, 10, -4 }, { 17444, 10, -4 }, { -19345, 10, -4 }, { -28344, 10, -4 }, { 36467, 10, -4 }, { -42736, 10, -4 }, { 43747, 10, -4 }, { 43633, 10, -4 }, { -4897, 10, -3 }, { -52324, 10, -4 }, { 57576, 10, -4 }, { 57462, 10, -4 }, { 64433, 10, -4 }, { -7252, 10, -3 }, { -5996, 10, -4 }, { -79, 10, -3 }, { 2634, 10, -4 }, { -803, 10, -4 }, { 17789, 10, -4 }, { 1432, 10, -3 }, { 18104, 10, -4 }, { 23487, 10, -4 }, { -20315, 10, -4 }, { -22866, 10, -4 }, { -25595, 10, -4 }, { -27474, 10, -4 }, { 3842, 10, -3 }, { -45566, 10, -4 }, { -5136, 10, -3 }, { 63158, 10, -4 }, { 62805, 10, -4 }, { 752, 10, -2 }, { -80513, 10, -4 }, { -68777, 10, -4 }, { -76105, 10, -4 } }, y { { -25571, 10, -4 }, { 5516, 10, -4 }, { 1766, 10, -4 }, { -5825, 10, -4 }, { 4458, 10, -4 }, { 1403, 10, -4 }, { -218, 10, -4 }, { 6181, 10, -4 }, { 4518, 10, -4 }, { 1362, 10, -4 }, { 8017, 10, -4 }, { 1158, 10, -4 }, { 4098, 10, -4 }, { -1085, 10, -3 }, { 12848, 10, -4 }, { -6443, 10, -4 }, { 10531, 10, -4 }, { -1114, 10, -3 }, { 12555, 10, -4 }, { 563, 10, -4 }, { -14929, 10, -4 }, { 5827, 10, -4 }, { -9513, 10, -4 }, { -11194, 10, -4 }, { 2873, 10, -4 }, { 213, 10, -3 }, { 17129, 10, -4 }, { 15285, 10, -4 }, { -614, 10, -4 }, { -9565, 10, -4 }, { 4288, 10, -4 }, { 5249, 10, -4 }, { 18938, 10, -4 }, { 22331, 10, -4 }, { -14171, 10, -4 }, { 1933, 10, -3 }, { -20404, 10, -4 }, { 21668, 10, -4 }, { 339, 10, -4 }, { -9231, 10, -4 }, { -22596, 10, -4 }, { -19571, 10, -4 } }, z { { 4642, 10, -4 }, { 5077, 10, -4 }, { 947, 10, -4 }, { -3455, 10, -4 }, { 487, 10, -3 }, { -8062, 10, -4 }, { 15693, 10, -4 }, { -10129, 10, -4 }, { 14419, 10, -4 }, { 6716, 10, -4 }, { -3728, 10, -4 }, { -791, 10, -4 }, { -2113, 10, -4 }, { 622, 10, -4 }, { -4084, 10, -4 }, { -7939, 10, -4 }, { 5632, 10, -4 }, { -1185, 10, -4 }, { -5888, 10, -4 }, { -4437, 10, -4 }, { -6809, 10, -4 }, { -16291, 10, -4 }, { -9187, 10, -4 }, { 15377, 10, -4 }, { 25526, 10, -4 }, { -1962, 10, -3 }, { -10865, 10, -4 }, { 16442, 10, -4 }, { 22, 10, -1 }, { 6116, 10, -4 }, { 16697, 10, -4 }, { -13955, 10, -4 }, { -3038, 10, -4 }, { -5211, 10, -4 }, { -14695, 10, -4 }, { 11829, 10, -4 }, { -92, 10, -4 }, { -8407, 10, -4 }, { -5839, 10, -4 }, { -11612, 10, -4 }, { -13639, 10, -4 }, { 2412, 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 "0003301900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 540037, 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 { 30449, 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 { "10299344 5 18344148094630759831", "10595046 47 18411139112732789656", "106641 1 16558741335255711506", "10688039 33 11815902241046586786", "11045977 3 12175609694496487134", "11315181 36 18272934938829982465", "11524674 6 15769774680785940519", "11646440 116 16877954823090227405", "11719270 70 17132116805664066319", "11796584 16 18131917061112151415", "11963148 33 17203603783205940167", "12091667 2 18114184129806817289", "12107183 9 17547011827742354072", "12166972 35 18341615940242064993", "12236239 1 18343022176900521820", "12516196 113 18413669114768707544", "12616971 3 15482661412342602065", "12730499 353 17894354363223271186", "12916748 109 16805324375120239892", "13288520 33 18272368685988532253", "13533116 47 18410856521586691746", "13668630 136 17989492900755851206", "13685833 64 16845291665749808147", "1420 363 17240206521194371497", "14251764 18 18131915970875844455", "14251764 46 18407759243995482189", "15183329 4 18260828193930329963", "15348495 7 12750941269938724135", "15537594 2 16272205271518891605", "15716309 27 18343585149088253103", "17834072 33 18409729551932142908", "17844677 252 18335424534499801981", "20157964 124 18260270767921906196", "20645477 70 18335702681509633286", "21150785 3 18113898290647377307", "21267235 1 16056889030912877508", "21285901 2 17240765022004825342", "220451 1 18272371962426132387", "221357 26 18040995137739815132", "22224240 67 18261390075291033960", "23035841 295 18272370880210333827", "23081809 10 18412827971430771713", "23198884 109 18408044013855674361", "23402539 116 18411980243945290597", "23516275 137 17986696816912494247", "23522609 53 17986418704910618017", "23536379 177 18412265012623658609", "23559900 14 18261111936475764608", "23569943 247 17461152163147021970", "2767999 5 14634867552369758189", "3004659 81 18343303643909822514", "335352 9 18259991471042260486", "3472631 163 15357994390639718102", "34797466 226 18040438801771850124", "351380 3 17632572747260925439", "3545911 37 16370728136444717417", "397830 11 13757488115907911807", "4073 2 18041005084625395546", "4325135 7 18410011044167766447", "4340502 62 18342170073370750330", "465052 167 17489870436248679268", "5104073 3 14835541679209418943", "59755656 215 16660359272940046642", "7495541 125 17918270982483317937", "8863177 126 17416677145716173719", "999808 66 18335429015110794219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41412, 10, -2 }, { 1929, 10, -2 }, { 153, 10, -2 }, { 108, 10, -2 }, { 1803, 10, -2 }, { 87, 10, -2 }, { 25, 10, -2 }, { 324, 10, -2 }, { -386, 10, -2 }, { -125, 10, -2 }, { -3, 10, -2 }, { 12, 10, -2 }, { -6, 10, -2 }, { -119, 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 { 862544, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 236, 10, 0 } } } } }, 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, 28, 27, 83, 3, 63, 24, 82, 19, 49, 80, 32, 25, 81, 23, 85, 22, 12, 38, 64, 55, 75, 15, 30, 18, 39, 48, 70, 68, 53, 78, 8, 21, 67, 69, 51, 56, 73, 13, 84, 74, 17, 86, 14, 62, 16, 11, 35, 34, 41, 40, 79, 71, 2, 77, 5, 44, 26, 33, 50, 20, 65, 29, 9, 43, 6, 7, 52, 58, 42, 10, 66, 45, 61, 36, 4, 72, 60, 47, 59, 57, 31, 46, 37, 76, 54 } } } } }, 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 0.27", "11 0.18", "12 0.1", "13 -0.18", "14 0.18", "15 -0.15", "16 -0.3", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 0.26", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.31", "5 -0.71", "6 0.27", "7 0.27", "8 0.37", "9 0.37" } }, { 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 { 52, 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 { "6", "1 2 cation", "1 3 cation", "1 5 acceptor", "5 4 5 13 16 17 rings", "6 12 14 15 18 19 20 rings", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 21, 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 } } }