208921 -OEChem-04232407093D 42 44 0 0 0 0 0 0 0999 V2000 3.5650 -2.5571 0.4642 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 0.5516 0.5077 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 0.1766 0.0947 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1835 -0.5825 -0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4196 0.4458 0.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 0.1403 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -0.0218 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 0.6181 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 0.4518 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 0.1362 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 0.8017 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 0.1158 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2736 0.4098 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 -1.0850 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 1.2848 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8970 -0.6443 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2324 1.0531 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -1.1140 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 1.2555 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 0.0563 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2520 -1.4929 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 0.5827 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -0.9513 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 -1.1194 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 0.2873 2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 0.2130 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 1.7129 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 1.5285 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 -0.0614 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 -0.9565 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 0.4288 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 0.5249 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 1.8938 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 2.2331 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5566 -1.4171 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1360 1.9330 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3158 -2.0404 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 2.1668 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 0.0339 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0513 -0.9231 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8777 -2.2596 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6105 -1.9571 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 208921 > 0.8 > 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 > 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 > 5.2 > 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 > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0003301900000001 > 54.0037 > 30.449 > 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 > 414.12 19.29 1.53 1.08 18.03 0.87 0.25 3.24 -3.86 -1.25 -0.03 0.12 -0.06 -1.19 > 862.544 > 236 > 2 5 10 $$$$