57394873 -OEChem-04252406423D 57 61 0 0 0 0 0 0 0999 V2000 7.1314 -0.4794 0.6856 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2949 -0.1226 0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -0.3677 0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -2.2303 -0.7153 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 -0.6420 -0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 2.0102 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 3.0806 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 2.6211 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 4.2585 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 3.7999 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 0.8689 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 4.8576 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 -1.2478 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 -0.8119 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 -1.9756 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -1.0924 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 -0.3111 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 -0.7932 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -2.6950 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 -1.0726 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -0.9628 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 0.5769 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3261 -1.2430 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 -0.9230 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 -0.8130 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 -1.0398 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5813 0.3411 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7814 -1.3810 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4346 -2.2108 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 1.6267 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 2.6438 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 3.4447 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 2.9599 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 1.8722 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 5.0287 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 3.9241 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 3.4392 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 4.2491 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 0.5867 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 1.1340 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 5.6537 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 5.3205 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 0.6001 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 -3.6059 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -1.2059 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 -0.9771 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 0.8899 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 1.3882 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 -0.5972 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 -2.2357 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 -0.9056 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 -0.7261 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0432 1.2780 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6886 -0.3848 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8902 -2.1174 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3915 -1.7199 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3181 -2.7668 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 13 2 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 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 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 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 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 26 2 0 0 0 0 17 43 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 29 2 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 57394873 > 0.8 > 1 22 5 20 19 11 6 18 3 16 14 12 15 24 23 21 17 9 8 13 2 7 10 4 > 30 1 -0.18 11 0.26 13 0.13 14 -0.15 15 0.23 16 0.05 17 -0.15 18 0.1 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 0.37 23 0.37 24 -0.15 25 -0.15 26 0.18 27 0.28 28 0.28 29 -0.15 3 0.05 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 51 0.15 52 0.15 57 0.15 > 6.4 > 8 1 2 acceptor 1 5 cation 3 3 4 13 cation 5 3 4 13 14 15 rings 6 14 15 17 19 26 29 rings 6 16 18 20 21 24 25 rings 6 2 5 22 23 27 28 rings 6 6 7 8 9 10 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036BC6B900000001 > 74.8084 > 40.706 > 10162869 55 18201429321188716807 102385 1 17833549372710504874 10673678 19 17823998916343470812 10688039 33 18338518530439831300 10763959 59 18410568475521066773 10940486 97 17988071322389479398 11045977 3 18113900494451052979 11421498 54 13912591719764061685 11545043 162 17749116616878324259 11578080 2 15359131324375592420 12156800 1 17769404654419537324 12166972 35 18201999937025336529 12236239 1 16988841661662677791 12516196 113 18410013217263488522 12741549 16 17822284674357205380 12788726 201 18262513668410263418 13004483 165 18267855108783225322 13590594 115 18412260602072339513 13782708 43 17822864181547086139 13911987 19 18116173176438189406 14028597 1 17750223713206972138 140371 6 18338529577185543474 14170010 4 18343861130084601354 14849402 71 18263369242632864469 14955137 171 18412263943118584734 15021287 119 18343015606339251959 15081414 286 18411977000875918248 151778 21 18120654897038040733 15198563 99 18265621970581622396 15419008 47 18040995121076683677 15439362 3 18194400232982519096 15775530 1 17610351811001786218 15840311 113 17632292414682186336 15849732 13 17989204845615105278 15975801 100 16517924001916101813 17357779 13 18270948052092575948 17899979 19 18410017676093702048 17980427 23 17560532715898094297 1813 80 18200329740192364174 18336668 15 18131636664335600473 18365409 1 17905051348214905341 18785283 64 18191871329866664116 19301679 30 18192988224008757642 20238998 120 18412824673149674312 20642791 13 18269559338736571824 21033648 29 17774140320114905723 21285901 2 17987521416499473758 21344244 181 11819268898574839656 21365058 113 18337122193374471949 21641784 216 18265633008900449244 21703447 108 18123182412820981986 21792961 116 18115858625696773046 23558518 356 17907001130476250194 23559900 14 18412821417701347779 24771293 8 18273498974956325944 24771750 20 17974302202736117316 249057 25 17917722331525441139 249057 3 18343297085658610575 3178227 256 18409457990041268915 340366 18 18201998867404711887 3411729 13 17970066853886537732 4015057 19 18339917242923332107 4144715 1 18261962942197458507 437815 12 18335421253376240133 44426699 302 17823137999251495164 46194498 28 18260545653817567293 469060 322 18263937535820709152 513202 73 18053112722477825398 58902169 19 18131056148862256789 > 577.86 15.39 4.54 1.19 15.43 8.37 0.02 -10.15 -0.83 -4.44 0.96 0.31 0.03 0.77 > 1244.922 > 319.2 > 2 5 10 $$$$