56847421 -OEChem-04192407363D 58 58 0 1 0 0 0 0 0999 V2000 3.9432 1.4854 1.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 -0.0334 -3.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 -4.4979 -1.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 -2.7446 -1.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 0.6936 0.1760 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1336 1.2303 0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7746 -0.7205 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 2.4406 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 -1.6663 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 3.3078 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 3.1193 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 2.0550 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 1.8674 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 0.7850 -2.5292 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9054 -0.1320 -1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 0.5986 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 0.6873 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 0.0818 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 1.0515 2.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9145 0.4717 2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 1.2422 2.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 -2.0385 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 -0.7440 3.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 -1.8629 2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -3.2453 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1047 -3.4320 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 1.1331 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 0.5471 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -1.0491 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7698 -0.7996 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 3.0709 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 2.1340 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 -1.3985 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 -2.6944 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 -1.6367 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 4.1267 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 3.7937 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 1.3597 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 2.5653 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 1.2859 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2683 -0.8975 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 -0.6928 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 1.0984 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 -0.6477 -3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 1.2548 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 -0.5609 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 -0.6090 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1306 1.6596 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 0.2508 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 1.1355 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 -1.1555 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 -2.2072 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 1.9757 3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 -0.7009 4.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 -2.6843 3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 -4.1586 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 -3.1063 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 -4.6451 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 14 1 0 0 0 0 2 44 1 0 0 0 0 3 26 1 0 0 0 0 3 58 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 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 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 56847421 > 1.8 > 1 127 70 116 26 49 106 121 39 103 108 9 119 48 125 85 19 86 8 96 128 120 34 118 13 117 99 16 42 98 114 87 73 92 76 59 126 22 36 112 37 84 2 55 101 110 56 91 14 57 78 129 28 102 124 104 53 47 66 100 64 63 83 17 77 107 89 51 38 82 68 46 4 61 69 95 72 80 52 25 5 88 105 54 33 35 18 24 113 60 62 94 10 65 20 29 123 109 90 79 74 27 3 6 75 23 32 67 122 58 30 21 11 45 97 44 12 115 50 15 40 41 81 31 130 71 93 111 43 7 > 39 1 -0.3 10 -0.29 11 -0.15 12 -0.15 13 -0.29 14 0.42 15 0.14 16 -0.29 17 -0.29 18 0.28 19 -0.29 2 -0.68 20 0.28 21 -0.29 22 0.14 23 -0.29 24 -0.29 25 0.06 26 0.66 27 0.1 28 0.1 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.4 45 0.15 48 0.15 5 -0.05 53 0.15 54 0.15 55 0.15 58 0.5 6 -0.05 7 0.09 8 0.23 > 14.6 > 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 3 4 26 anion > 26 > 0 > 3 > 5 > 0 > 0 > 1 > 1 > 03636C3D00000001 > 23.0229 > 35.579 > 11578080 2 17625250197673848328 12156800 1 16230589727239580849 12422481 6 17900570018503907883 12467345 10 16916229845228834350 13165053 68 18339933693022232867 13402501 40 17385442111656075593 14251764 3 17967816020223904362 19777482 4 16673603191603313689 3493558 16 18198908191616619015 35225 105 17548172216500236309 5283178 26 17969244324340835368 > 511.59 7.91 4.47 3.24 5.13 2.73 -0.63 -2.06 -0.75 2.16 1.89 -2.93 0.84 0.61 > 990.761 > 307.6 > 2 5 10 $$$$