25320771 -OEChem-04262418283D 54 54 0 1 0 0 0 0 0999 V2000 -0.4519 0.3153 2.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 -2.2510 -0.7732 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3248 -1.9371 -1.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 1.0557 1.9287 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3155 0.9846 1.1345 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7426 0.2058 1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 2.1290 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6077 0.8251 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8231 -0.0344 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 3.1162 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 0.5867 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 2.9951 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8082 -0.2679 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 1.8564 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 2.1590 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 1.2219 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 -0.2445 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 -1.6753 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 -3.0351 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -0.8036 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -1.4419 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 -3.3362 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 -2.4237 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 1.9690 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 0.3893 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 0.0605 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -0.7921 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 2.6800 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 1.7260 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 0.9677 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9398 1.8231 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 -0.1533 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4877 -1.0364 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 3.9739 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9916 1.5794 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 0.7292 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 3.7663 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4852 -1.2571 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4875 -0.4063 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3767 0.1962 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 1.7102 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 0.9370 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 3.1899 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 1.5333 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -0.5136 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 -0.7385 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -0.8704 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -1.6318 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 -3.0899 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 -3.8279 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 -0.7019 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 -1.8369 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 -4.3586 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -3.3108 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M CHG 1 2 -1 M END > 25320771 > 1.6 > 7 108 105 101 4 80 73 96 2 35 9 91 106 5 45 84 23 34 49 32 74 88 92 64 90 53 66 67 8 95 41 29 10 59 27 47 13 68 55 21 54 56 63 1 42 22 19 93 70 14 65 83 17 50 97 11 52 69 25 107 100 30 103 60 77 99 104 75 26 62 46 76 79 36 12 71 98 85 102 78 43 37 89 58 40 57 51 24 61 82 16 20 38 39 109 18 6 94 48 72 87 33 3 86 28 15 31 44 81 > 26 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.9 20 -0.29 21 -0.29 22 -0.11 23 0.91 24 0.1 25 0.1 3 -0.9 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 6 0.09 7 0.23 > 14.6 > 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 01825D4300000007 > 17.1598 > 35.577 > 11112662 9 16558167385379127552 13583140 156 17823435944429941819 13947920 75 17846224388536928892 15322687 12 18337666524881898535 17492 54 18411144644681984194 21315764 371 17561080267850589962 2803657 2 18265339598177558006 35225 105 17560797693926682076 4409770 3 15528851474644870414 46194498 28 18114173108888938237 59682541 52 18188475918555686709 6287921 2 17484543143134785302 6669772 16 17984972954309327153 > 455.72 10.38 3.96 1.95 16.65 0.87 0.42 -0.54 -4.37 -3.11 -0.95 0.54 -0.32 -1.73 > 872.975 > 277.3 > 2 5 10 $$$$