11696480 -OEChem-04262411503D 41 45 0 0 0 0 0 0 0999 V2000 -5.1809 -4.1883 -0.0633 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -2.0739 0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 3.7687 0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 -1.2521 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 1.9539 -0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -0.3597 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 0.6224 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 0.0198 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 1.4792 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -1.7888 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 2.4080 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 0.1763 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -1.2432 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 -1.0232 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 1.9548 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 3.7824 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 1.0796 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 -1.7206 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8247 3.3257 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 4.2387 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4909 -1.4738 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -1.5392 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 0.6269 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 -0.8196 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 -2.4550 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 -2.5206 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 -2.9785 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -1.9830 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 -2.5219 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 2.6573 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 1.2685 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 4.5055 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 2.1453 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 -2.7641 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9791 5.3078 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1306 -1.0743 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 -1.1912 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 1.2992 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 -2.8021 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -2.9192 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 4.7412 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 19 1 0 0 0 0 3 41 1 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 23 2 0 0 0 0 17 33 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 36 1 0 0 0 0 22 26 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 M END > 11696480 > 0.6 > 1 > 38 1 -0.18 10 0.42 11 0.1 13 0.08 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.54 25 -0.15 26 -0.15 27 0.18 3 -0.53 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.45 5 -0.6 6 -0.14 7 0.1 8 -0.06 9 0.03 > 1.6 > 10 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 12 13 17 18 23 24 rings 6 14 21 22 25 26 27 rings 6 2 6 7 10 12 13 rings 6 5 6 7 8 9 11 rings 6 9 11 15 16 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 00B2796000000001 > 96.6088 > 50.828 > 10050765 1 18410575042837181486 10254770 206 16966038624286214658 10319926 262 18268411457862484946 10411042 1 18338799051754934847 10616163 171 18339361868780251646 1100329 8 17759799248136032410 11045515 52 18261666099321347543 11101153 10 18263931098087017652 12107183 9 17830727652649158474 12166972 35 17749950089251604286 12236239 1 17701548526598322587 12403259 226 18342452677765740968 12516196 113 18265894846500990659 12553582 1 18268142252504908550 12788726 201 18335972078806108563 13004483 165 18340758347094670879 13140716 1 18412268349887600992 13540713 5 18260559926537405756 13544653 18 18262238940299939374 138480 1 16104730615371598345 13911987 19 17250633434674117788 13955234 65 17403743740851885299 14844126 61 18410851040628277458 14866123 147 18337952273261657867 15042514 8 18410860936544254313 15250474 111 18188762830892974578 15927050 60 18050005498085334275 16087824 20 18338797807280198429 16728300 4 15946813317819895514 17492 89 18410573960200143446 1813 80 18056214676274882087 19301679 30 18410580573922557571 19427546 20 18335706018451186020 20028762 73 17549810102552762247 20101258 96 18410862091716124057 21033648 144 18336252445950737108 21041028 32 18337957916959181639 21049683 271 17755304809662698943 21133410 171 17472077052199012562 21236236 1 18411699864116278704 21267235 1 18339084895161973454 21478907 32 18338516451654697381 21641784 216 18041856115600357708 21703447 108 18267851939160431144 22033318 11 17837532818366962131 22182313 1 17845387561098170606 23227448 37 18267304240303652588 23558518 356 18260275114085996402 283562 15 18334573568529299762 3421961 26 18051412074167624515 3886686 26 17687428332207751290 4409770 3 18336262350202804269 463206 1 18047188832457144378 5104073 3 18410003309591088792 5171179 24 17987503970057753688 5309563 4 18266458896071619219 6004065 56 17905881831765109291 6058803 2 18187931608892243892 6700243 42 17842874163421416492 70251023 43 18193273216172604955 77188 2 18194682790164030453 7970288 3 18267020733718590902 9709674 26 18198062474132783214 > 534.93 10.74 5.54 0.85 10.97 5.15 -0.02 -10.36 0.13 -8.34 0.2 -0.68 -0.41 -0.53 > 1203.355 > 281.5 > 2 5 10 $$$$