59819047 -OEChem-04252410153D 61 61 0 1 0 0 0 0 0999 V2000 -1.2597 3.5795 -1.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 0.7495 0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4482 4.2380 -0.8436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 -1.1419 1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 -0.1167 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 -1.9241 0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1541 2.2704 0.1768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7933 2.4102 -0.4990 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4128 2.7643 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 1.0538 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 3.5148 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 1.5548 1.1321 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5731 -0.1600 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -1.4017 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 2.0068 2.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 -2.5980 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 2.8474 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5015 -1.3106 -0.5926 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7047 -0.5930 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -2.3300 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 -3.8559 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -1.7223 -2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 -5.0234 1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -0.7513 -3.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 -2.7903 -2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 -1.2702 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 2.5098 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 1.6075 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 3.1613 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 3.5639 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0421 1.2720 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 0.8054 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 0.9940 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 0.0754 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 -0.3726 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2469 -1.6507 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 -1.1897 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 2.5829 3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2635 1.1294 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -2.8132 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 -2.3339 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -0.5835 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 2.3225 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 3.8068 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7036 3.0694 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 -2.9095 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -3.0575 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 -4.1391 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 -3.6496 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -1.1627 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -2.8719 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 -5.2754 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9978 -5.9085 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5509 -4.7831 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -0.3941 -3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 0.1357 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 -1.2296 -3.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -3.4795 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -2.3349 -3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 -3.3757 -3.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5115 -1.9357 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 4 19 2 0 0 0 0 5 26 2 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 50 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 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 M END > 59819047 > 1.6 > 1 101 64 82 30 44 123 69 15 105 96 84 24 95 3 88 5 39 37 52 116 115 27 33 58 77 75 120 29 28 26 68 66 54 67 55 45 31 35 22 38 40 78 99 100 70 11 56 80 20 73 113 121 50 21 112 92 14 6 98 76 94 36 109 63 46 71 59 126 86 107 117 65 9 104 49 42 102 41 34 111 62 4 61 83 19 122 119 53 97 32 8 10 51 87 89 106 18 60 124 43 81 23 2 47 128 118 7 90 79 114 93 25 91 16 72 110 57 127 74 17 103 108 13 48 85 125 12 > 15 1 -0.41 11 0.67 12 0.28 18 0.36 19 0.66 2 -0.43 26 0.57 3 -0.57 4 -0.57 5 -0.57 51 0.37 6 -0.73 61 0.06 7 0.05 8 0.26 > 15.6 > 9 1 17 hydrophobe 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 22 24 25 hydrophobe 4 1 7 8 11 rings 5 10 13 14 16 21 hydrophobe > 26 > 0 > 4 > 0 > 0 > 0 > 1 > 4 > 0390C42700000001 > 24.7134 > 45.672 > 10906281 52 17699852817522332376 13402501 40 18199185088342190885 21860390 5 17759529159101610595 255183 313 17337295829263974912 3493558 16 17098920527224493212 445580 8 17119742099189736223 484985 159 16452564717874446512 > 500.74 7.44 6.35 2.38 1.94 4.63 1.31 -7.55 -5.08 3.71 1.24 0 -1.35 3.26 > 972.464 > 301.8 > 2 5 10 $$$$