656507 -OEChem-04262406073D 56 55 0 1 0 0 0 0 0999 V2000 5.9506 0.6535 -0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8172 0.3230 -1.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0561 -1.7106 -0.9104 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9473 -2.1532 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1863 -2.4311 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -1.7210 1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -3.3847 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 -0.7576 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 -2.6927 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7503 -1.4325 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 -2.0902 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 0.0671 -0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2928 -0.0264 2.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 0.4659 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 1.9404 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 0.7480 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4797 0.0804 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 2.2763 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 3.5630 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 1.4750 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 3.2218 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 2.8334 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 2.1198 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7732 -1.3676 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -3.0021 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 -1.6808 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -1.1523 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 -2.4713 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -4.1914 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 -3.8663 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 -1.3144 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -0.0219 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 -2.6961 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 -1.9177 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 -1.5885 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 -2.0896 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 0.2252 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 0.5728 3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 0.6451 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 -0.7341 3.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 0.2665 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 -0.1740 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 2.1409 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4526 2.5792 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 0.6355 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1824 0.6974 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6512 0.2427 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 1.6826 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 3.3993 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 4.6369 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 1.5940 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 3.8084 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 2.9505 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 2.0059 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -0.3631 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2343 -2.6540 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 55 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 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 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 3 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 3 0 0 0 16 45 1 0 0 0 0 17 24 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 2 3 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 3 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > 656507 > 1.4 > 1 107 28 111 38 5 60 17 99 49 119 4 128 97 56 82 42 132 96 21 19 80 22 101 110 6 45 31 93 118 78 46 37 105 59 48 27 137 129 61 51 140 68 108 65 113 32 15 75 53 126 123 44 67 134 86 87 41 26 9 127 139 36 76 72 122 115 14 112 58 124 135 133 98 125 109 94 18 73 103 102 12 40 95 91 54 120 2 114 130 64 50 116 20 57 136 90 81 52 79 100 7 25 85 69 121 104 11 74 62 47 83 34 10 29 71 89 55 77 23 106 43 33 117 131 70 30 35 66 63 138 24 39 92 84 8 13 16 88 3 > 29 1 -0.28 10 0.14 11 -0.29 12 0.42 15 0.14 16 -0.29 17 0.06 18 -0.29 19 0.28 2 -0.4 20 -0.15 21 -0.29 22 -0.29 23 -0.15 24 0.66 3 -0.65 33 0.15 36 0.15 4 -0.57 45 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.5 7 0.14 9 -0.29 > 15 > 6 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 14 15 17 18 hydrophobe 5 5 6 7 8 9 hydrophobe > 24 > 1 > 0 > 0 > 4 > 0 > 1 > 1 > 000A047B00000001 > 8.8391 > 30.504 > 12838863 1 18262223457491632786 13383661 66 17632031753470985622 13402501 40 18335982059835038647 14681490 219 18410571778008051765 14931854 50 18334574616189817661 17909252 39 18271518711048167635 20429585 67 18410577275840205331 23352939 185 18272089392438619907 463206 1 18341047531743263495 59755656 215 18408320012206036447 > 470.43 14 4.51 1.46 4.32 0.85 -1.06 -5.4 8.37 0.97 -0.35 0.57 -0.16 -0.5 > 888.123 > 289.4 > 2 5 10 $$$$