54677920 -OEChem-05082416203D 86 90 0 1 0 0 0 0 0999 V2000 1.7091 -3.1857 -2.1021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -2.3784 1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1673 0.0948 0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 0.9553 -0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -2.7278 0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1026 -2.3118 -1.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 1.8011 -2.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 -2.0336 -1.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 -0.1321 1.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9488 -1.6580 -2.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 1.0225 -2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8916 1.8737 -0.8489 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 3.2265 1.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9731 -0.4189 -0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 -1.5079 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1358 -0.8698 -0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9543 -0.2542 -0.9052 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7798 -1.2310 -0.9545 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4554 -1.7734 0.4409 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8806 -2.4179 1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 -0.4910 2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9484 0.2310 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 1.8992 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -2.2456 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6237 3.1052 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -2.3878 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -1.5938 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 -1.8766 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 4.2718 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4294 -1.0875 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -1.2301 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 4.4523 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 5.1240 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 -0.7362 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 4.8567 2.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 -0.8739 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2261 -1.5384 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4416 0.5058 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8791 0.8617 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -0.0512 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1279 0.2833 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3285 2.1091 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0770 -0.7060 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5773 1.5306 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6776 2.4436 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4831 -0.3584 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8710 -0.7031 2.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6247 -1.5477 2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3322 -0.3205 4.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5129 -1.6943 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2948 -0.0438 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 -0.7434 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 -0.9465 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0851 -3.2094 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8052 -1.8572 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 -2.9275 2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3549 0.0974 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 0.2083 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1395 -1.0062 3.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 -1.9355 -2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7602 0.9318 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3656 0.6442 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3980 -0.7244 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -1.4872 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 2.5202 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 4.4900 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -0.5897 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 6.1189 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 4.1691 3.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 4.8580 3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 5.8634 3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 -0.4969 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1652 0.1965 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4501 -1.0379 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6420 2.8354 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9842 -0.7539 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6770 -1.7246 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0138 3.4193 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3846 0.2486 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0144 2.7730 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7661 -0.9519 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7351 -2.3906 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3783 -1.9803 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5632 -1.2140 4.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5544 0.2499 4.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2341 0.2995 3.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 23 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 23 2 0 0 0 0 8 28 1 0 0 0 0 8 37 1 0 0 0 0 9 34 1 0 0 0 0 9 73 1 0 0 0 0 10 37 2 0 0 0 0 11 38 2 0 0 0 0 12 44 1 0 0 0 0 12 80 1 0 0 0 0 13 25 1 0 0 0 0 13 32 1 0 0 0 0 13 65 1 0 0 0 0 14 36 1 0 0 0 0 14 38 1 0 0 0 0 14 72 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 27 30 2 0 0 0 0 27 64 1 0 0 0 0 28 31 2 0 0 0 0 29 33 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 40 74 1 0 0 0 0 41 43 1 0 0 0 0 41 44 2 0 0 0 0 42 45 2 0 0 0 0 42 75 1 0 0 0 0 43 46 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 44 45 1 0 0 0 0 45 78 1 0 0 0 0 46 47 2 0 0 0 0 46 79 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 48 81 1 0 0 0 0 48 82 1 0 0 0 0 48 83 1 0 0 0 0 49 84 1 0 0 0 0 49 85 1 0 0 0 0 49 86 1 0 0 0 0 M END > 54677920 > 1.6 > 7 176 129 57 135 90 95 149 147 137 28 49 223 131 17 72 52 159 218 215 179 78 185 25 102 124 178 44 27 208 219 81 217 181 97 108 201 222 166 139 99 171 182 113 163 170 130 193 71 145 195 98 75 133 206 105 200 68 146 106 151 132 67 220 162 60 118 167 134 122 64 164 207 168 36 96 199 184 204 93 189 41 114 121 197 55 22 74 70 33 40 15 216 76 187 141 50 120 202 88 125 152 123 188 35 214 43 110 128 91 14 100 5 180 101 115 84 58 210 153 111 73 116 190 45 23 175 156 103 59 136 12 183 56 51 192 107 119 6 172 80 109 117 148 144 34 186 203 77 142 198 155 205 48 37 126 221 154 169 173 31 47 13 194 69 140 83 127 32 46 8 104 53 86 16 138 212 39 160 62 20 26 24 150 161 213 38 196 42 29 112 21 87 177 66 94 82 92 1 65 165 157 143 209 11 63 54 30 61 2 4 9 85 19 18 10 79 158 211 3 174 89 191 > 60 1 -0.18 10 -0.57 11 -0.57 12 -0.53 13 0.03 14 -0.54 15 0.28 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.56 22 0.28 23 0.81 24 0.08 25 -0.24 26 0.18 27 -0.15 28 0.08 29 -0.15 3 -0.56 30 -0.15 31 0.03 32 -0.33 33 -0.15 34 0.05 35 0.18 36 0.12 37 0.71 38 0.54 39 0.09 4 -0.43 40 -0.15 41 -0.14 42 -0.15 43 0.28 44 0.08 45 -0.15 46 -0.29 47 -0.28 48 0.14 49 0.14 5 -0.36 6 -0.68 60 0.4 64 0.15 65 0.27 66 0.15 67 0.15 68 0.15 7 -0.57 72 0.37 73 0.45 74 0.15 75 0.15 78 0.15 79 0.15 8 -0.23 80 0.45 9 -0.53 > 12.2 > 20 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 cation 1 13 donor 1 14 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 donor 3 15 20 21 hydrophobe 3 47 48 49 hydrophobe 5 13 25 29 32 33 rings 6 2 15 16 17 18 19 rings 6 24 26 27 28 30 31 rings 6 39 40 41 42 44 45 rings 6 8 28 31 34 36 37 rings > 49 > 0 > 4 > 0 > 0 > 0 > 1 > 246 > 034251A000000007 > 162.3652 > 101.583 > 10673678 19 18342455967325340655 10951579 204 14476698394505409731 11456790 92 18040705932190801666 13811026 1 17967537874653755381 17686467 74 17530687598470775157 19053607 189 18048869995048804004 19302320 297 18411414016820728268 22122407 14 18335424551974433488 3711267 37 17775849000198001305 4112364 45 18341326772930636452 44317340 157 18410009970078016322 5109719 28 18411705387212496375 > 935.74 33.44 4.97 2.85 54.83 7.71 -1.8 6.62 -9.58 -11.22 -0.93 4.09 0.01 3.6 > 2015.483 > 514.2 > 2 5 10 $$$$