59755719 -OEChem-04192418303D 48 47 0 1 0 0 0 0 0999 V2000 -4.8922 1.3667 -0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9157 3.0866 0.3575 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4113 1.9906 1.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0230 0.9912 0.4670 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7488 2.5803 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 2.2907 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1180 -0.5277 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 1.4490 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 2.0783 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 2.8430 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 -1.3339 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 -2.1626 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -2.3905 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -3.3844 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 2.6168 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -1.7846 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 -3.1259 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -1.4333 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 -2.2749 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -1.6536 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 -1.2219 -1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 1.5025 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 3.6641 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 2.1411 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 2.7397 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 1.2121 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 -0.7972 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 -0.7847 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 1.2525 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 2.2782 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 2.3924 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 3.9247 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 -1.2379 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 -2.7005 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -2.7926 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -1.4467 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7927 1.0924 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 -4.4289 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -0.9951 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 -1.7823 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -3.9821 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -0.9868 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -2.8188 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -3.0260 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -1.3593 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 -0.6696 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -1.6953 -2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 -0.4987 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 37 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M CHG 1 2 -1 M END > 59755719 > 1.4 > 3 79 27 130 67 122 74 109 135 95 106 14 91 2 9 25 133 63 97 33 51 18 40 52 101 75 77 4 94 54 89 125 83 48 129 81 105 70 112 56 61 41 62 108 10 69 30 32 134 111 35 24 49 121 20 6 5 115 31 120 29 45 85 102 1 37 34 60 100 16 119 66 57 71 12 86 76 80 58 116 99 117 42 43 59 107 123 93 87 8 127 50 17 36 104 7 118 39 55 44 72 68 73 124 22 113 103 88 92 98 53 26 110 21 23 84 65 64 90 82 96 131 128 114 132 19 47 78 28 15 11 126 46 13 38 > 28 1 -0.68 10 -0.11 11 -0.29 12 -0.29 13 0.28 14 -0.29 15 0.91 16 0.28 17 -0.29 18 -0.29 19 0.14 2 -0.9 20 -0.29 29 0.15 3 -0.9 30 0.15 33 0.15 34 0.15 37 0.4 38 0.15 4 0.42 41 0.15 42 0.15 45 0.15 5 0.14 7 0.14 8 -0.29 9 -0.29 > 12 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 15 anion 4 5 6 9 10 hydrophobe > 21 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 038FCCC700000003 > 15.8826 > 35.576 > 10498660 4 18191587441540878615 10616163 171 17975409427824339681 11513181 2 18129945718505130254 12038231 1 18408881866968859051 12422481 6 18195785557777678048 12553582 1 18193831548782806333 13122387 1 17904761072611619419 13140716 1 18409735049838344203 13402501 40 18337391543531846370 13533116 47 18201993340204034977 13615921 28 17489588918011501681 14251757 5 18263945283884071942 14466204 15 18265321829619137722 14647877 51 18412828006185934436 15006816 218 18193838381991339157 17093844 170 18265895955008468644 21141583 151 18196098742033905502 238918 7 17911232042903498944 338550 245 18261675986357623084 6433294 58 18410578366556176468 > 414.56 8.9 5.23 1.19 0.8 0.94 0.14 -0.19 1.21 -2.55 -0.34 -0.84 0.16 1.5 > 787.872 > 252.7 > 2 5 10 $$$$