5353666 -OEChem-04252412033D 56 56 0 1 0 0 0 0 0999 V2000 0.3043 -0.1445 -3.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 -2.4327 -0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9736 -0.2566 0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 0.8951 0.3404 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 0.3258 -2.3407 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8276 -0.0787 -2.7961 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9319 1.7530 -2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 -1.2802 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 2.3756 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 -1.3720 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -2.6254 -0.4851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0825 3.3826 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 4.0040 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 3.8111 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -2.9116 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 2.3376 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 2.1926 2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6843 -3.0851 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 -2.3241 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 -2.5081 1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8179 0.7313 2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 -1.2668 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 -1.3911 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 -0.1318 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -0.3214 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 0.7088 -3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 2.3426 -3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 1.8400 -2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 -2.1899 -2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 1.9669 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -0.4638 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 -3.4865 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 3.7926 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 5.0776 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 3.6007 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 4.3287 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3778 4.2919 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 -2.1172 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -3.8285 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 1.8614 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 1.8055 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 2.6876 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 2.6877 3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -3.8891 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 -2.2795 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 -1.5272 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 -3.3683 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -2.7408 2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 0.2270 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 0.2020 2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 0.6513 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -0.3997 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 -1.0470 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 -1.6100 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 -2.2100 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4134 0.5688 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 11 1 0 0 0 0 2 45 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 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 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 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 5353666 > 1.6 > 1 35 79 54 16 142 62 100 36 102 33 63 64 83 108 139 48 32 84 11 43 31 129 18 51 44 47 9 77 21 133 37 14 45 12 78 101 90 81 135 56 112 58 85 4 72 50 55 143 25 95 39 70 53 86 75 27 120 61 127 13 82 24 93 138 132 8 52 23 89 65 110 122 96 88 30 109 68 22 17 121 140 94 57 106 42 29 40 116 60 92 69 146 6 124 91 67 28 76 38 74 128 34 125 113 80 3 115 144 20 99 103 26 41 73 49 59 98 111 7 117 10 105 123 46 104 97 107 15 66 141 136 114 130 71 145 131 126 134 137 87 118 19 5 2 119 > 29 1 -0.3 10 -0.29 11 0.42 12 -0.29 13 0.14 15 0.14 18 -0.29 19 -0.29 2 -0.68 20 0.14 23 0.06 24 0.66 25 0.1 26 0.1 29 0.15 3 -0.65 30 0.15 31 0.15 33 0.15 4 -0.57 44 0.15 45 0.4 46 0.15 5 -0.05 56 0.5 6 0.09 7 0.23 8 -0.19 9 -0.29 > 14.6 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 5 12 13 14 16 17 hydrophobe > 24 > 0 > 3 > 3 > 0 > 0 > 1 > 1 > 0051B0C200000001 > 9.7684 > 45.73 > 11112662 9 17773030852457784897 12156800 1 18127439824067500356 12539773 59 16397956253527126014 13615921 28 18124312963364022335 35225 105 17486464063015571721 3524813 1 17752462503338383106 469060 322 16950281793450680594 4742675 86 18188752991058907602 539174 4 17171272755766108475 58250162 1 16749077543820719897 6438718 38 17988912337178394122 > 470.43 7.16 5.41 3.19 9.27 2.13 -2.75 -0.8 5.24 -4.19 1.91 -1.14 0.27 -2.71 > 900.007 > 287.3 > 2 5 10 $$$$