72669173 -OEChem-04182419333D 75 77 0 1 0 0 0 0 0999 V2000 5.3676 0.9877 -1.9575 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -0.8554 -1.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 1.3517 1.7873 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4691 0.2399 -1.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 1.4244 0.1059 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.2251 3.5382 -1.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -0.3799 0.1945 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 0.0892 -0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8837 -0.7202 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 2.1840 0.1485 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3805 1.4290 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 1.2898 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 2.0574 0.5280 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0353 2.7920 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 0.1108 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 0.0882 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 2.6821 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 2.6093 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 1.5989 2.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -0.4492 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 1.1496 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 -0.8274 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4031 -0.9396 0.0380 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9083 -2.2619 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8928 -0.2707 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4951 -1.8435 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 -2.8457 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6234 -0.4311 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2052 -0.7299 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8076 -2.3027 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -4.1326 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 -3.1164 1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 -1.7459 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1435 -1.5549 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0762 -0.2152 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 3.0466 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 0.9118 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 0.4079 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 2.8546 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 3.4829 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 2.0323 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 0.2524 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 -0.6900 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 0.0996 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 -0.6249 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 1.9335 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2654 3.2918 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 2.6536 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 2.5292 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 3.5682 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 1.6337 3.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 2.5249 2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 0.7452 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 3.9313 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 0.0469 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 -1.0449 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7183 -3.0023 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 -2.1115 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 -2.2927 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 -2.1185 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 -0.3070 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1633 -3.0948 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -4.5115 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 -3.9522 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 -4.9150 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 -3.7487 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 -2.1887 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 -3.6286 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6843 -2.1039 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2618 -0.8995 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3358 -2.2642 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0643 -2.1261 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6353 -1.0628 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8289 0.4686 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6936 0.3154 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 28 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 54 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 55 1 0 0 0 0 9 28 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 60 1 0 0 0 0 29 33 1 0 0 0 0 29 61 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 M END > 72669173 > 1.6 > 1 100 110 129 12 42 128 133 107 56 74 73 59 62 48 134 120 119 65 136 142 36 111 95 123 71 28 13 140 90 131 58 27 77 104 83 84 106 78 67 50 49 64 88 114 99 34 122 89 61 23 52 109 87 130 126 55 75 19 24 141 3 70 103 91 43 92 40 47 5 105 9 117 7 121 51 108 127 66 18 29 96 93 101 97 86 25 112 21 85 68 115 81 102 79 57 44 45 22 54 124 10 132 80 82 69 116 94 72 39 30 60 6 35 135 138 14 31 17 46 113 26 38 8 53 98 118 33 63 125 76 20 4 16 137 15 41 139 37 2 11 32 > 34 1 -0.18 10 0.27 11 0.27 13 0.06 14 0.27 15 0.3 16 0.33 17 0.27 2 -0.57 20 0.57 21 0.57 22 0.12 23 0.36 25 0.18 26 -0.15 28 0.57 29 -0.15 3 -0.57 30 -0.15 33 -0.15 34 0.3 35 0.3 4 -0.57 5 -0.81 54 0.36 55 0.37 59 0.15 6 -0.9 61 0.15 62 0.15 69 0.15 7 -0.48 8 -0.73 9 -0.66 > 11.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 8 donor 3 11 18 19 hydrophobe 3 27 31 32 hydrophobe 6 22 25 26 29 30 33 rings 6 5 7 11 15 16 20 rings 6 6 10 12 13 14 17 rings > 35 > 0 > 3 > 0 > 0 > 0 > 1 > 4 > 0454D7F500000001 > 111.5049 > 60.895 > 10 15 10952046771255123573 10391435 84 18337666525140504594 11135609 12 18335977678937111888 117089 54 17914343381611773494 13402501 40 18272089400749109407 13636023 51 18199742725305432048 13673619 4 18273211989083419952 13690498 29 18260825956152447204 13782708 43 18272646840085293112 14040221 299 18130797728795847942 14068700 675 18131631196979284769 14117953 113 18410852149531342583 14415361 349 18125432257442365788 14856354 85 17988371364668084992 15183329 4 18412827979831257130 15510800 12 18202013117747770127 16628084 112 18042958775423694003 18603816 31 17845924208888162151 19315958 150 18199180866579581353 21304304 249 18343017800724531911 21756936 100 9511451222037842933 21781051 124 17489315136582091982 23522609 53 18124067613717162416 23559900 14 18270113655600136265 23576562 1 17168709777667286927 24893992 56 18335698378532982735 25223398 141 18261384499490347012 3004659 81 17967247624436574541 3383291 50 18201720665552322135 439807 62 18335422348213111900 44880168 125 18341322397018656327 6009941 240 17273982332952072408 6081469 158 18409162199974905901 6138700 20 18410007737655300111 6700243 42 17983324555068437620 7495541 125 18341332211293363864 > 679.64 19.96 3.92 1.76 0.72 0.85 0.32 13.25 -3.7 1.75 0.13 -0.75 -0.61 0.4 > 1394.369 > 392.1 > 2 5 10 $$$$