20801136 -OEChem-04232418193D 64 68 0 0 0 0 0 0 0999 V2000 7.1579 -4.7741 -2.3059 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 -3.8446 -0.8844 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -0.9423 2.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 -2.6571 0.6125 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 6.3585 -1.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0161 -1.7310 -0.6797 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -0.8484 0.4944 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 1.0704 1.4318 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -1.9737 1.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 6.5066 -1.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 -2.0171 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 -1.6429 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 -2.7581 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7429 -0.9277 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7826 -2.0054 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9952 -1.0592 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2971 -1.9349 -2.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2664 -0.7572 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 -0.3820 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 0.7974 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 2.2475 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 1.8096 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 2.7346 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 0.2411 2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 2.9115 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 3.9432 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -0.7758 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 4.6182 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 4.1087 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -0.6471 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 5.8669 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -1.8568 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 -2.2782 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7754 -1.5527 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7559 -2.2924 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3136 -3.5554 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 -2.6901 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 -2.5578 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 -1.0076 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 -2.9191 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1695 -3.7510 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 0.0635 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6440 -0.7776 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 -2.6630 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 -1.0795 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5991 -0.1025 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 -0.3478 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1817 -1.5615 -3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4879 -1.9284 -3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5093 -2.9716 -2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0744 -0.4585 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6212 -1.6332 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1406 0.0782 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2965 1.8928 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 0.8954 2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -0.2081 3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 2.5277 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 4.3302 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 4.5913 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8696 0.2046 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 6.1827 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 7.3831 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -0.5390 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7348 -1.9115 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 33 1 0 0 0 0 2 36 1 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 31 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 47 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 9 27 2 0 0 0 0 10 31 1 0 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 M END > 20801136 > 1.2 > 7 13 31 76 9 72 51 33 78 79 71 58 47 8 26 70 5 89 66 67 40 38 84 77 94 55 10 53 2 90 30 41 81 50 92 4 75 12 35 1 49 88 59 82 65 17 36 73 42 57 68 93 14 20 27 85 28 83 32 43 6 11 37 91 69 87 29 80 74 22 3 44 64 34 52 18 25 46 86 19 23 16 39 63 45 62 21 56 60 61 24 48 15 54 > 41 1 -0.12 10 -0.8 11 0.3 14 0.27 15 0.27 16 0.27 19 0.71 2 -0.08 20 -0.24 21 -0.15 22 -0.15 24 0.44 25 -0.15 26 -0.15 27 0.11 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.54 32 0.14 33 0.04 34 -0.15 35 -0.15 36 0.16 4 -0.02 47 0.37 5 -0.57 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.37 62 0.37 63 0.15 64 0.15 7 -0.73 8 0.05 9 -0.41 > 9.2 > 13 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 cation 1 9 acceptor 3 16 17 18 hydrophobe 5 2 33 34 35 36 rings 5 4 9 27 30 32 rings 5 8 20 21 22 23 rings 6 21 23 25 26 28 29 rings 6 6 11 12 13 14 15 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 013D667000000007 > 57.3396 > 66.064 > 10985338 8 17612570625456459009 11062273 29 17969497293946565876 11093857 51 17908986848781410536 11115154 58 18261957349891887621 11297010 23 18047181140397226973 11331351 85 18059023774150019953 11386260 185 18336530712639021045 11477941 20 18265353741652817158 12788726 201 17826238384968614424 13690498 29 18124327008498657834 13726171 33 13767925673049287631 13757389 114 17906460930695499097 14068700 675 17917992750513001019 14415361 349 17916579976961292310 14556957 393 17971218983422174446 14675019 173 18412824660089997503 15198563 99 18265056825493185132 15324884 4 17698973247480693288 15439362 3 18120373413355103977 15444296 8 18269276755199409004 15448158 6 17346030061255520263 15705408 1 18334855064653884404 15968369 26 18046630285392944400 16664035 7 18337102368970971728 16988056 13 18262232326071500092 16989378 47 18059029395866538991 16994733 274 14345796028902408279 19438510 23 12324249364209887190 21365058 113 18408886235298759031 21583282 1 18200030789162284580 23576562 1 18335420132912860045 24771750 20 17613173170696823412 255183 451 18413102857969939493 3103668 31 18192428559198304965 3388396 114 18046380563658314100 376196 1 17247787877491543569 4017518 198 17836652191036398848 4353968 344 18192718839813462358 437795 70 18264194843332663495 4394409 98 17612896089983957788 46194498 28 18117537721780850415 5081480 168 18041544923997782359 57724786 102 18262508325987839849 60123966 16 18044352024528263773 > 704.07 17.8 8.88 2.17 13.26 18.72 0.17 -33.3 13.49 -11.57 7.08 0.81 -0.57 1.18 > 1510.471 > 394.4 > 2 5 10 $$$$