58946423 -OEChem-04232417423D 43 45 0 1 0 0 0 0 0999 V2000 1.3061 -2.5449 1.7183 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3452 2.6532 0.7499 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 3.8066 -2.3987 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -0.5733 -2.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 1.4936 -1.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -0.0883 -1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -2.2875 0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 -2.4029 -2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 -0.7435 -0.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 -1.0386 -0.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 -1.2113 -1.5894 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 1.0353 1.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 2.9046 2.5314 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 -1.1942 0.6878 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0468 -1.5997 -0.6057 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1031 -0.8590 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 -0.3616 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 -1.5043 2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -0.6570 1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 0.3421 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -1.4468 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 -0.2293 2.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 -0.7287 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 0.9782 1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 0.5339 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 2.3012 -1.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2548 1.2725 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8985 2.1497 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -0.3702 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 -2.6735 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 -2.1946 3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -0.8512 3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 -0.3200 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 -0.9450 2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 1.2354 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 1.7626 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 1.7320 -2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 2.5899 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0047 1.0842 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 4.3084 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -2.6253 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 3.7599 2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 2.6426 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 40 1 0 0 0 0 4 16 2 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 20 2 0 0 0 0 7 21 2 0 0 0 0 8 11 1 0 0 0 0 8 41 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 33 1 0 0 0 0 11 23 2 0 0 0 0 12 25 1 0 0 0 0 12 28 2 0 0 0 0 13 28 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 25 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 27 2 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 M END > 58946423 > 1 > 1 106 167 129 31 9 131 100 34 182 95 41 181 42 30 155 52 68 158 39 81 124 102 96 143 148 128 119 87 73 135 79 160 139 154 65 153 10 66 132 45 64 162 177 110 78 146 151 169 44 111 122 179 21 62 33 141 138 149 76 175 90 86 164 103 114 27 156 105 176 23 150 88 48 37 183 5 67 75 107 171 170 80 54 115 113 28 55 108 174 109 112 63 36 165 32 20 180 12 157 134 29 142 136 56 6 83 99 61 144 2 152 57 172 123 69 91 166 137 84 117 89 8 35 25 17 71 159 40 161 59 47 121 94 51 120 19 118 43 74 125 178 11 4 38 72 101 97 3 92 147 145 82 140 60 93 85 14 126 7 98 50 24 163 16 168 127 70 46 133 22 49 104 26 130 58 173 77 53 15 13 116 18 > 37 1 -0.45 10 -0.65 11 -0.51 12 -0.57 13 -0.88 14 0.44 15 0.28 16 0.58 17 0.12 18 0.37 19 -0.14 2 -0.08 20 0.71 21 0.63 22 -0.15 23 0.54 24 -0.3 25 0.14 26 0.51 27 -0.11 28 0.46 3 -0.41 33 0.37 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.18 41 0.4 42 0.4 43 0.4 5 -0.43 6 -0.57 7 -0.57 8 -0.34 9 -0.39 > 8.6 > 12 1 10 donor 1 11 acceptor 1 13 donor 1 24 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 anion 3 12 13 28 cation 4 9 14 15 16 rings 5 2 12 25 27 28 rings 6 1 9 14 17 18 19 rings > 28 > 0 > 2 > 1 > 0 > 0 > 1 > 28 > 0383737700000001 > 69.6925 > 61.156 > 10498660 4 17560796606972785483 10615611 76 18336558161216158297 10670039 82 18131075870287020857 11135609 149 13972302838237653820 11796584 16 10953730114687817071 12390115 104 17098922730743130732 12633257 1 18040147418458353852 12788726 201 17903918108124453122 13140716 1 16734092630869869330 13257819 101 16557889256709682672 13583140 156 17603884290206961745 14251757 17 16486978375341104664 14251764 38 18130215081463153929 14739800 52 18198605826303602544 14747281 78 15481566183314100545 14950920 106 16877952620030435137 15238133 3 18410568462140091480 15475509 8 18262530195882417542 15475509 84 17242721001487793268 20511986 3 18264751200300529377 20642791 268 18188195581592282778 20739085 24 18116141178641716498 21033648 29 16701720727034286411 21033650 10 18060149768482715586 22122407 14 17749668485674021877 22393880 68 16415471632486901055 235170 7 15985105232038717525 23557571 272 17847062203480919135 23559900 14 17916030061901103423 23569943 247 17536281801611628626 341906 21 18201432562949586435 38570 142 18043277745585614180 46194498 28 16127519557209534352 474 4 18259992577819508985 5104073 3 17168140199666730722 57307002 182 18113910346958499705 5895379 119 18202014213275530172 633830 44 18261401069648234982 7808743 9 17917418801295638051 9849439 229 17841715111147929233 9981440 41 18343580720925009691 > 533.52 12.69 3.57 2.67 6.93 3.11 -0.6 6.47 -3.61 -1.73 0.44 0.46 0.47 -5.24 > 1099.206 > 310.4 > 2 5 10 $$$$