5283202 -OEChem-03292406533D 55 55 0 1 0 0 0 0 0999 V2000 -2.2942 -3.2221 0.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 -1.1479 0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 -0.9021 -1.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 -2.8579 0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0180 -1.8401 0.4667 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2841 -3.4055 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -0.9179 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 -2.5192 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6235 -0.1913 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -2.2736 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 0.9930 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 -1.3773 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 1.8144 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 2.0674 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 1.7905 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 2.1447 1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 2.7116 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 1.1829 2.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 1.6587 -2.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 0.8960 -2.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 2.3465 -1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 1.5372 -2.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 1.5118 4.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -2.8907 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -1.4361 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 -4.3955 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -3.5605 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 -0.2152 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 -1.4805 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -2.9915 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 -1.5606 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 -0.6643 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -3.2265 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -1.7813 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7677 1.4224 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 1.4203 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7096 2.7985 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 2.6125 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 1.8273 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 0.7576 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 3.1725 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 2.1079 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 3.7408 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 2.7449 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 0.1531 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 1.2312 2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -0.5610 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 1.8926 -3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 -0.0566 -2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 0.5991 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 2.7583 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 1.4383 4.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 0.8132 4.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 2.5257 4.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 1.3334 -3.6824 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 12 1 0 0 0 0 2 47 1 0 0 0 0 3 12 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 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 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 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 55 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > 5283202 > 1.6 > 1 8 91 71 27 68 23 58 19 36 76 65 73 12 98 62 15 46 103 80 51 69 48 2 100 7 63 74 77 56 75 18 83 47 5 33 79 82 84 94 37 49 72 32 70 85 21 88 97 31 78 45 90 64 10 30 104 26 81 101 66 3 55 41 17 40 59 11 67 20 92 14 39 42 95 52 93 99 61 16 87 35 86 96 43 50 89 29 34 38 24 102 22 60 6 13 54 57 9 53 25 4 44 28 > 27 1 -0.3 10 0.06 11 -0.29 12 0.66 13 0.28 14 -0.29 17 0.14 19 -0.29 2 -0.65 20 0.28 21 -0.29 22 -0.29 24 0.1 25 0.1 3 -0.57 32 0.15 35 0.15 38 0.15 4 -0.05 47 0.5 48 0.15 5 -0.05 51 0.15 55 0.15 6 0.09 7 0.23 9 -0.29 > 14.6 > 6 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 3 2 3 12 anion 5 15 16 17 18 21 hydrophobe > 23 > 0 > 2 > 3 > 0 > 0 > 1 > 1 > 00509D8200000001 > 13.1941 > 30.504 > 13615921 28 17488487224608657288 144659 39 17822555124411413640 19777482 4 16956991159495593873 20600515 1 18053129262290763926 35225 105 17626663061314270829 3524813 1 18263938635089756267 5282274 181 18336840765536704791 5283178 26 18337954480547475289 58250162 1 17042349682837983661 > 455.72 5.72 4.45 3.5 0.87 2.88 2.37 -0.49 2.13 -0.04 -0.67 -2.23 -2.7 2.58 > 869.569 > 278.5 > 2 5 10 $$$$