70238693 -OEChem-05102404403D 60 64 0 1 0 0 0 0 0999 V2000 -0.6373 -1.9837 4.4491 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -1.7365 1.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 1.9517 -0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 1.5453 -2.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 -1.5891 -1.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0041 -1.7469 -1.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 5.9455 -0.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 4.5248 1.2364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 0.0828 -0.3724 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -0.6789 -0.7461 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0182 -1.9316 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 -0.9825 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 -0.4251 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 -1.5301 -2.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -2.8516 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 -2.6847 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -0.1340 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 1.2619 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 0.5700 -0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1185 -1.2874 1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 2.2582 -0.2926 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5330 -0.6013 2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 0.4452 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 3.6627 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 -1.7746 2.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 -1.4070 3.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8957 -0.6409 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 1.4331 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 4.7154 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 -0.7231 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 1.3369 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 0.2582 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.7979 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 -2.4852 -2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 -0.0353 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 -0.0460 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 -1.5242 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -0.8278 -3.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -1.0772 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 -2.4083 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -3.3318 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -2.4713 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 -3.7230 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0175 -2.0208 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 -3.1443 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 -3.4997 -2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 0.1079 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 2.2852 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -0.3696 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 3.8796 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 3.7574 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 -2.4330 3.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 2.2801 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 2.1037 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0922 0.1953 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 -3.3459 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 -3.4067 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 -1.8999 -2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -3.4110 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 6.6574 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 27 1 0 0 0 0 5 33 1 0 0 0 0 6 30 1 0 0 0 0 6 34 1 0 0 0 0 7 29 1 0 0 0 0 7 60 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 53 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 70238693 > 0.8 > 1 17 18 20 3 10 15 16 6 2 5 11 13 19 12 7 14 4 8 9 > 36 1 -0.18 10 0.3 12 0.28 13 0.12 17 -0.14 18 0.57 19 0.57 2 -0.36 20 0.08 21 0.34 22 -0.15 23 -0.14 24 0.06 25 -0.15 26 0.18 27 0.08 28 -0.15 29 0.66 3 -0.56 30 0.08 31 -0.15 32 -0.15 33 0.28 34 0.28 4 -0.57 49 0.15 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.36 60 0.5 7 -0.65 8 -0.57 9 -0.48 > 6 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 29 anion 4 11 14 15 16 hydrophobe 6 13 17 20 22 25 26 rings 6 2 9 10 12 13 20 rings 6 23 27 28 30 31 32 rings 6 5 6 27 30 33 34 rings 7 3 9 13 17 18 19 21 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 042FC1E500000001 > 136.4588 > 71.203 > 10369192 42 17201325643296129976 10764073 3 13634974955426209845 10906281 52 18189071909571625348 11387372 6 14828568275781859534 11578080 2 17486210007822112256 12160290 23 17540522531395338637 12553582 1 18337388227970087863 12788726 201 18118697512905613844 13149001 5 17822870786715669706 13636023 51 17488445413217912554 14114206 34 17896049753685562015 14955137 171 18266760020982021729 15297060 5 17265255371882131849 15664445 248 18411973672128122510 15775530 1 17682984427924378848 161222 619 16891473607007118889 17909252 39 18052264182789435643 17980427 23 18124006161065485128 1813 80 18411132507252144223 19319366 153 17316490500712271353 20567600 347 17543613679724837757 20600515 1 18127666293683141305 21033648 29 17558816305428208817 23559900 14 17561075887094710819 23598288 3 17465920697852475027 238 59 18049173459708307140 340366 18 18270971154795501509 3493558 16 17769069565650400800 376196 1 17613417257941413941 463206 1 18410867563367595222 484985 159 15614719029448723574 59444896 2 16754041211575737744 6086070 43 18190161435785625357 9981440 41 17474948104739290929 > 655.51 7.83 5.19 3.13 6.05 10.03 -3.02 -5.83 4.08 -1.13 0.93 -0.89 -3.36 -1.21 > 1435.002 > 352.9 > 2 5 10 $$$$