14427866 -OEChem-04232412313D 57 56 0 1 0 0 0 0 0999 V2000 -2.1507 -2.1754 -1.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 0.6090 -2.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 2.3729 -1.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 -2.2701 -0.8496 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8979 -3.1165 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 -2.8810 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 -1.1144 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 -0.2731 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -2.4895 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 -2.5640 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 -2.9608 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 -2.4133 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 1.0747 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 -1.1844 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 1.8833 3.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 -0.0989 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 1.2744 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 3.8801 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 3.4294 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9739 2.2370 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 2.9023 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 2.1306 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 1.7477 -2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 -1.2516 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0716 -4.1333 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 -3.2017 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -2.3010 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 -3.8908 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 -1.2622 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 -0.5618 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 -0.8402 2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 -0.0886 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 -3.0597 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -3.0442 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9718 -2.5825 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 -3.2292 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -3.5237 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 1.6654 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 0.9083 2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 -1.8712 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5348 -1.0852 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 -3.0756 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 2.0940 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 2.8375 3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 1.3407 3.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 -0.2043 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 1.2495 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 1.6297 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 4.0614 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 4.8409 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 4.2333 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 3.3187 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 2.4058 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 2.7439 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 1.3033 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 2.2428 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 0.3440 -3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 42 1 0 0 0 0 2 23 1 0 0 0 0 2 57 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 10 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 37 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 41 1 0 0 0 0 15 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 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 M END > 14427866 > 1.6 > 4 28 60 85 59 42 40 31 94 36 52 87 55 8 17 16 32 35 98 1 107 44 10 24 50 118 12 46 56 119 14 86 43 89 49 111 129 95 122 3 48 121 54 126 114 47 82 123 27 105 113 61 81 38 96 5 74 99 7 128 6 92 115 97 18 84 108 20 15 110 11 23 80 77 83 78 41 117 69 63 127 29 2 62 104 124 22 68 120 57 75 100 66 70 34 64 13 53 67 93 88 91 71 51 26 33 58 65 39 109 106 21 112 79 102 30 101 103 72 37 76 125 9 19 90 25 116 73 45 > 25 1 -0.68 10 0.14 11 -0.29 12 -0.29 14 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 3 -0.57 37 0.15 4 0.28 40 0.15 41 0.15 42 0.4 46 0.15 53 0.15 54 0.15 57 0.5 6 0.14 9 0.14 > 15 > 8 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 5 7 8 9 12 13 hydrophobe > 23 > 0 > 1 > 3 > 0 > 0 > 1 > 1 > 00DC26DA00000004 > 5.7751 > 40.654 > 12100795 323 18270665524421649352 13165054 60 13527473823178928192 13402501 40 17981604862361471019 13642711 20 11284147038969981270 21795232 40 16035705001788571040 3187 122 18408039611467067827 35225 105 17916851483038950052 3524813 1 17619632384587040707 474144 1 17899417768260228513 4742675 86 17553716929074451530 57091435 65 18191037887247107456 58250162 1 18195263306148356148 81228 2 17972287695591608790 > 455.72 6.73 5.78 2.69 0.65 0.23 -0.21 -1.03 4.35 -1.92 -1.48 1.95 1.84 0.53 > 854.758 > 281.6 > 2 5 10 $$$$