57398408 -OEChem-05092413393D 58 62 0 0 0 0 0 0 0999 V2000 -7.1057 -0.4593 -0.3642 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 1.1455 -0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -0.5326 -0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 -0.7980 -0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6363 -2.3802 0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 1.9665 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 3.1835 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 2.3845 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 4.2061 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 3.4094 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8273 4.6186 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 -0.1941 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 0.4836 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 -0.8107 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5820 0.1554 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7800 -1.1355 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4122 -0.0565 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0176 -1.1852 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -0.6945 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -1.0183 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 -2.1316 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -0.4958 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 -1.0551 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.6579 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 -1.2172 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4329 -0.2555 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0686 -2.9684 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5029 -1.0524 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3041 -2.4542 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 1.4350 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 2.8674 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 3.6744 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 2.8250 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 1.5152 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 3.7998 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 5.0928 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 3.7386 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 2.9410 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 5.1727 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 5.2998 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 1.6610 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 1.4665 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 0.5552 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 -1.6710 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 0.0578 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0149 0.9648 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6174 -0.7536 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 -2.0966 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3535 -1.2501 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4332 -0.3470 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 0.8824 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -0.1999 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 -1.2288 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -0.5002 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 -1.5016 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5191 0.7950 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -4.0138 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1753 -3.0891 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 18 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 29 58 1 0 0 0 0 M END > 57398408 > 0.8 > 1 39 36 41 37 7 28 32 43 40 34 15 9 30 3 35 31 27 21 19 10 45 11 17 16 20 25 4 33 13 5 29 14 18 22 12 44 38 24 42 8 6 23 2 26 > 29 1 -0.14 12 -0.07 13 0.37 14 0.37 18 0.17 19 0.1 2 -0.85 20 0.05 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.18 27 -0.11 28 0.14 29 -0.15 3 -0.84 4 0.33 41 0.4 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.37 > 6.4 > 9 1 2 cation 1 2 donor 1 3 cation 3 4 5 21 cation 5 4 5 12 18 21 rings 6 19 20 22 23 24 25 rings 6 3 13 14 15 16 17 rings 6 4 21 26 27 28 29 rings 6 6 7 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036BD48800000001 > 74.8518 > 45.79 > 10050765 1 18195246607954247910 102385 1 17981046306345054015 10595046 47 18260830389544750410 10670039 82 18339658763222350996 10930396 42 18125410190401805898 10940486 97 17986389104196201119 11101153 10 18336833095543441044 11421498 54 18113892737038659499 11578080 2 17201382675233273236 11582403 64 15435365657749651133 12107183 9 17612863808946112978 12107698 1 18408884057977309776 12166972 35 17603586374126675110 12236239 1 17530962505493716470 12516196 113 18340486763649299495 12788726 201 18335415742616968147 13383665 225 18196959728400168412 13533116 47 17821439154616795930 13540713 4 17773322227893308342 13782708 43 17703238325841421766 14028597 1 17895188870483261771 140371 6 18339374010705512695 14068700 675 18334011730887999244 14068700 686 18272379620432547182 14118638 360 18335701608142349266 14294032 229 18267315230819553728 14713325 29 18271247110533443216 14955137 171 18197499743238504987 15131766 46 15480672473248905352 15419008 47 18060697308494523032 15775530 1 17626680297160649943 16087824 20 18337671907368113485 16090146 7 17168158823273161002 16994733 274 14851871540089796247 18336668 15 18259710008460062285 18681886 176 18269829977901639331 20238998 120 18342457067196235953 20600515 1 18341909518952846503 20642791 13 18200602389121940629 21033648 29 17561073731702123987 21033650 10 18191894261741640526 21049683 271 18043818799816813813 21285901 2 18059584550707584015 21304253 13 18342458171118550825 21304303 172 18343868818930564537 21641784 216 18337123305871585652 21796203 349 17903107708257335947 21927370 108 18263663864477640067 2297311 6 18413111679848686782 23402539 116 18411132567134351302 23557571 272 18342179946814716382 23559900 14 18263639735383207467 249057 25 17968103002313896932 249057 3 18271802480671986335 283562 15 18338234856503285699 3178227 256 18262532468083894443 335352 9 18408317814211435695 469060 322 18337685134564041176 497634 4 18114178601935786726 5219985 9 18411135879096935523 6700243 42 17914086241765709886 7226269 152 18334292055082492995 7808743 9 18194684765891405624 > 578.75 15.77 4.36 1.22 17.33 6.76 0.1 -9.19 -0.85 -6.54 0.46 0.92 0.47 -0.59 > 1246.023 > 319 > 2 5 10 $$$$