20485805 -OEChem-04252402223D 40 41 0 1 0 0 0 0 0999 V2000 0.2482 2.3744 -1.6036 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3385 -1.4419 -0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2388 -1.3527 -1.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 0.2460 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 -1.0310 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 0.8844 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -2.0191 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 -0.1069 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -1.3784 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 1.2398 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 0.8665 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 1.3366 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 0.0283 1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 0.1303 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 0.9682 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 -0.3397 1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 -0.2623 0.5283 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6513 0.9272 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0319 -1.0694 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 -0.0354 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 -1.5398 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 -0.7828 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 1.2526 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 1.7528 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 -2.8887 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -2.3880 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 -0.3647 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 0.3629 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 -2.0927 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8068 -1.1402 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 1.2982 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 2.2600 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 -0.3376 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 1.3378 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 -0.9908 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 -0.9325 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4056 1.5575 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6842 0.5842 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 1.5543 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 -1.9525 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 2 40 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > 20485805 > 0.8 > 1 43 45 39 34 27 48 24 40 44 17 33 9 25 47 42 31 30 38 41 26 11 46 13 7 15 16 23 28 37 2 5 32 3 29 12 14 20 36 35 6 18 22 21 4 8 19 10 > 16 1 -0.18 10 0.14 11 -0.14 12 0.18 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.2 19 0.66 2 -0.65 3 -0.57 33 0.15 34 0.15 35 0.15 40 0.5 > 5.2 > 6 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 19 anion 6 11 12 13 14 15 16 rings 6 4 5 6 7 8 9 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 013896AD00000001 > 36.3357 > 30.505 > 10498660 4 14996280305996367846 11046707 91 18060700593637802635 11132069 177 13254793538355551889 11796584 16 17775289356757337935 12251169 10 12895062995286964424 12553582 1 17967248693535349841 12596602 18 16988841687938494442 12633257 1 15769219504565471255 12644460 14 15122938655427152618 12670546 177 17096085917112079391 12892183 10 15195294071298243978 12969540 114 16950279632802516979 13140716 1 13182444642766735945 13167823 11 18130787884165892891 13288520 33 18060139851582323563 13533116 47 18128532859375028801 13583140 156 16414906444665451880 13675066 3 15195567887942246584 14178000 29 18408603694753635317 14178342 30 14404088845229606051 14251757 17 15791724217872293918 14341114 176 13183021809415445450 14576447 43 18412827971895001674 14911166 2 17385720339742751969 15163728 17 14201949048364247383 15848702 151 18335982047171929589 17349148 13 15410897387930168449 17357779 13 17821445763874937140 17834072 33 18202286922366070256 17959699 21 14562820988330073254 1813 80 18334010601090151637 18186145 218 16805042938581885673 19141452 34 18342177739544241961 193927 3 17846506966576728070 19489759 90 16128095547116326065 19784866 240 18060144240532562895 200 152 18410860941007630696 20281475 54 18342454811921095984 20374829 77 18334573508241261634 20645477 70 18187370951965925866 20871999 31 17458344108938159468 21069387 34 18338519745878691811 21637258 2 17846489340078197167 221357 26 17748818636125802853 22950370 63 18413392029163819949 23227448 37 14924808837518622774 23379529 103 17975136749442460747 23402539 116 18040436555709721436 235170 7 16588020182488099006 23557571 272 17967820388627793668 23559900 14 17632287999461250000 26918003 58 16845573088939010976 2748010 2 16808144790128694649 2838139 119 12901815151537711951 2871803 45 17967817120231248402 3004659 81 18343586226935309126 3286 77 18131346410603868408 3472631 163 14129068044845370102 351380 3 18131070445690637062 4028521 119 16081090372519112994 4072396 5 14908186348021351369 4259306 186 18408882923647033838 4325135 7 18272930562194945804 46194498 28 17459746119787199831 463206 1 18410575055037028546 465052 167 17632300115558638943 474 4 8935000377933268718 5104073 3 17060340772945410475 559249 180 18060419080375846319 58807428 26 12679463088295317932 633830 44 17749107781629319209 6913067 236 18261943138056075888 76465 3 18343860009266831530 7970288 3 17630901404500354734 960060 61 18333454252880876038 9709674 26 18041852688490598890 > 381.14 11.15 1.91 1.42 1.34 0.45 -0.03 -5.23 -3.44 0.65 -0.66 -0.76 -0.09 -0.69 > 781.452 > 220.6 > 2 5 10 $$$$