20801163 -OEChem-04232415523D 79 83 0 1 0 0 0 0 0999 V2000 -9.0299 -1.6258 -3.2805 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9533 -0.6726 -1.3842 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 1.4653 3.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7478 0.0431 0.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 -3.0418 -0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -0.9247 -1.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0013 -1.6594 -0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 -0.0538 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 -1.2979 -2.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 5.4298 -0.5865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 2.4369 1.4894 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -1.1338 1.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 0.2045 1.4809 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 3.7925 1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 4.7748 1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 4.2029 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 4.9935 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 4.4402 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 5.6842 -2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 6.6966 -2.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8877 6.1816 -2.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 1.3389 2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 0.0234 1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -2.1857 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 -0.2777 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0199 -1.6726 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 -1.2372 2.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -2.5506 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 -3.5383 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 -1.0261 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 -3.9062 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -4.3903 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -2.0676 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 -1.9947 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 -1.2706 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8463 -1.7495 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 -2.7365 -1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0515 -3.0532 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2578 -3.9565 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1317 -3.1698 -1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7112 -1.9505 -2.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0223 -1.0316 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5875 0.7152 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0002 1.7513 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 3.8302 2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 4.4180 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 5.7389 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 5.1277 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 3.4411 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 4.0820 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 5.7581 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 3.4902 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 4.7855 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 4.7615 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 2.2853 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 7.5774 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 6.2650 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 7.0532 -3.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 6.9838 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 5.3815 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7989 6.5883 -3.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 0.4265 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -0.5637 3.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 -2.2402 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 -3.9304 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 -4.6110 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -5.4464 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 -3.0605 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -2.4728 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 -3.8971 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -4.2043 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 -4.8288 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 -3.7970 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4623 -4.1041 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4326 0.0525 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 1.2130 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8306 2.3586 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3044 1.2693 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1599 2.4107 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 36 1 0 0 0 0 2 41 1 0 0 0 0 3 22 2 0 0 0 0 4 13 1 0 0 0 0 4 35 1 0 0 0 0 5 33 1 0 0 0 0 5 37 1 0 0 0 0 6 33 2 0 0 0 0 7 37 1 0 0 0 0 7 42 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 42 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 11 55 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 27 1 0 0 0 0 13 30 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 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 19 21 1 0 0 0 0 19 54 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 29 2 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 28 2 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 41 2 0 0 0 0 40 74 1 0 0 0 0 43 44 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 M END > 20801163 > 1.4 > 46 99 33 69 91 65 83 49 32 14 22 73 96 88 75 66 94 40 95 67 70 48 87 63 79 84 50 7 23 57 101 18 76 78 74 28 60 59 71 45 38 36 37 24 100 4 97 72 5 13 81 62 90 77 56 64 80 3 35 29 86 43 20 47 42 41 102 6 51 19 39 55 68 27 89 16 17 61 31 53 92 11 34 58 9 10 30 15 12 2 44 54 93 1 98 21 52 25 85 8 82 26 > 45 1 -0.12 10 -0.81 11 -0.73 12 0.05 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 22 0.71 23 -0.24 24 -0.15 25 -0.15 27 0.44 28 0.09 29 -0.15 3 -0.57 30 0.11 31 -0.15 32 -0.15 33 0.63 34 -0.15 35 0.14 36 0.04 37 0.56 38 -0.15 4 -0.02 40 -0.15 41 0.16 42 0.87 43 0.28 5 -0.43 55 0.37 6 -0.57 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.43 70 0.15 74 0.15 8 -0.43 9 -0.57 > 15.2 > 12 1 10 cation 1 11 donor 1 12 cation 1 13 acceptor 1 3 acceptor 1 6 acceptor 3 19 20 21 hydrophobe 5 12 23 24 25 26 rings 5 2 36 38 40 41 rings 5 4 13 30 34 35 rings 6 10 14 15 16 17 18 rings 6 24 26 28 29 31 32 rings > 44 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 013D668B0000002E > 67.4581 > 60.989 > 11093857 51 17693083485739943273 11828042 140 18337657711873316704 15705408 1 18339625846266018279 15803439 3 16753811963728303127 15979999 66 18411411847777743623 21344244 246 17985826162431443355 21716022 299 17845091943210749081 21792965 302 18412258424481514705 4017518 198 17623002809050454648 4046055 25 18343587308976910887 4066623 53 18411414024957202701 4353968 344 18267307517812800622 4394409 98 17687483664124173628 4567818 161 18196380436132816398 563151 97 17900842460880031994 57591035 28 18409161126064666901 > 850.21 20.81 9.97 2.87 11.42 21.68 -0.04 -22.1 -21.46 1.68 -5.13 -3.51 1.58 -0.11 > 1799.266 > 481.3 > 2 5 10 $$$$