10710855 -OEChem-05052414193D 55 54 0 1 0 0 0 0 0999 V2000 3.2895 -1.6825 -1.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1056 -1.2708 1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 -1.5003 1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 2.8989 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 3.2263 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 2.2078 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 3.8338 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 1.9293 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 4.0496 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 0.6249 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1256 -0.3852 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0593 0.8398 1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 -0.3348 1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7256 0.4335 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -0.1231 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -1.9644 -0.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4412 -1.5370 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 -1.5977 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -0.6365 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 -2.2882 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5175 -3.0079 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -2.8387 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 -0.8768 1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 2.2580 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8466 3.8282 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 2.3065 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 3.9174 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 2.8321 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 1.2798 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1457 3.1684 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 4.7894 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 2.7273 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 3.1097 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 4.7526 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 4.4605 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3615 1.6392 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 0.5708 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -0.3251 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 -1.4138 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 0.8032 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -0.1233 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 -0.4885 2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 1.2373 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5309 0.4817 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 0.5433 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -1.0172 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -1.0057 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 -1.7784 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 -1.9693 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -0.3625 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -3.1877 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 -3.9898 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -3.6746 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 -0.9590 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 -2.1184 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 54 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 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 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 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 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 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 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 2 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 2 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 10710855 > 1.4 > 9 50 112 98 104 36 59 87 17 111 94 74 100 60 30 65 1 85 57 83 69 79 64 43 75 95 51 77 10 88 24 91 109 29 113 58 80 3 93 106 52 11 55 114 8 84 97 14 16 13 12 20 62 47 40 2 99 108 48 115 28 68 103 33 45 90 49 32 67 26 63 81 31 21 89 107 61 15 96 19 110 39 35 18 37 101 73 105 38 92 76 23 56 44 5 102 78 22 86 72 25 46 34 71 70 4 27 41 7 66 6 82 54 53 42 > 28 1 -0.68 11 0.14 12 -0.29 13 0.28 14 0.06 15 -0.29 16 0.56 17 0.28 18 -0.29 19 -0.29 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 32 0.15 40 0.15 45 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.5 6 0.14 8 -0.29 > 14 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 10 11 14 15 hydrophobe 5 4 5 6 7 8 hydrophobe > 23 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 00A36F4700000009 > 15.5403 > 40.653 > 12156800 1 16266906609442898012 12422481 6 18198919015482805369 12661589 4 15142956403457572155 13075007 39 18260270784489703075 13583140 156 17823394072535881707 14251764 75 17982728877068470664 14363568 33 18338797918173868428 14765038 42 18054502784422191816 18785283 64 18337961198103244583 20621476 7 18341597218932574692 20765182 20 18265071269631575899 3052486 1 18050840028048515774 3459 110 18116427240353407283 373842 8 18270685251924514073 474 4 18130773569151217446 > 455.72 10.05 4.99 2.06 8.8 4.53 -0.17 -3.44 -7.14 -1.88 1.66 0.45 -0.67 2.36 > 860.64 > 279.5 > 2 5 10 $$$$