70031883 -OEChem-05102414173D 75 78 0 1 0 0 0 0 0999 V2000 -3.8701 2.0763 3.7875 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 -0.0167 -0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 -3.3325 -0.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -0.1660 1.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 -3.2104 -1.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 1.4280 1.6252 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 1.1001 -0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 2.3464 0.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 4.9706 -0.7269 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -1.2517 0.2129 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1169 -2.3399 0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9807 -0.7318 1.0370 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1619 -1.6432 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 -2.0885 -0.7038 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3979 -2.1907 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 -1.3116 0.0030 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0336 -3.3668 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 -1.7015 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 -3.4971 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 -0.9659 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -2.3656 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 0.4065 -0.5693 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5669 -1.2516 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 0.0888 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 0.6776 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -3.2299 -2.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9122 -2.1190 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 -4.6159 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 1.8559 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 -1.5145 2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 1.1012 1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 -0.4904 2.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 2.7564 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 0.8134 2.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 2.2797 -1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 4.0808 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 3.6040 -2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 4.5046 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 3.0065 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 6.3045 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -0.7441 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 -1.1552 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1521 -2.5134 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2931 -1.3447 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 -3.1961 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0233 -1.9219 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 -1.2753 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 -1.4533 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 -2.7756 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 -4.3701 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 -3.7701 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 -0.1612 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -4.0757 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 -3.2172 -3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 -2.2980 -2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 -2.1234 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7078 -2.0919 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 -1.1865 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6483 -4.5475 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4942 -4.7433 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 -5.5211 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4940 -3.2154 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 -2.5138 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 2.1360 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4178 -0.7310 3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 1.5900 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 2.3550 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4131 3.9331 -2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 5.5164 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 3.7397 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 3.4939 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 2.2578 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 6.8739 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 6.7872 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 6.3428 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 62 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 25 1 0 0 0 0 6 67 1 0 0 0 0 7 25 2 0 0 0 0 8 33 1 0 0 0 0 8 39 1 0 0 0 0 9 36 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 41 1 0 0 0 0 13 14 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 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 33 2 0 0 0 0 29 35 1 0 0 0 0 30 32 2 0 0 0 0 30 63 1 0 0 0 0 31 34 2 0 0 0 0 31 64 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 33 36 1 0 0 0 0 35 37 2 0 0 0 0 35 66 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 M END > 70031883 > 1.2 > 1 118 55 106 149 148 20 67 129 193 133 136 71 92 91 137 117 88 121 152 57 99 18 170 80 26 112 31 109 206 127 89 177 58 151 176 105 79 178 98 93 168 60 188 35 21 171 139 25 13 68 19 56 195 102 134 28 33 144 163 107 27 39 194 96 95 30 181 138 110 160 111 94 190 184 165 6 51 86 45 211 123 17 103 108 197 104 135 62 202 10 82 32 119 153 175 179 12 40 84 43 52 208 74 210 7 65 77 164 63 122 191 59 85 78 203 131 75 41 44 185 36 130 198 37 141 124 113 87 50 169 120 81 189 128 5 142 172 24 116 204 22 8 147 97 73 159 61 66 72 46 14 145 76 158 42 101 182 70 187 29 15 201 199 38 48 186 166 143 47 49 207 69 53 161 83 150 167 11 90 154 100 126 156 34 132 180 4 200 140 9 205 23 125 183 173 155 174 2 146 54 3 114 157 16 115 64 196 192 209 162 > 43 1 -0.18 10 -0.66 11 -0.48 12 0.36 14 0.28 15 0.3 16 0.34 18 0.06 19 0.3 2 -0.56 20 0.57 21 0.57 22 0.57 23 0.12 24 -0.14 25 0.66 29 -0.14 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.18 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 0.28 5 -0.57 6 -0.65 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.5 68 0.15 69 0.15 7 -0.57 8 -0.36 9 -0.36 > 10.8 > 15 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 25 anion 4 17 26 27 28 hydrophobe 5 10 12 13 14 15 rings 6 23 24 30 31 32 34 rings 6 29 33 35 36 37 38 rings 7 2 11 16 21 22 23 24 rings > 40 > 1 > 3 > 0 > 0 > 0 > 1 > 2 > 042C9A0B00000001 > 154.4225 > 76.22 > 10290309 65 17835252151339860710 11093857 51 16537890488672384287 11763715 3 18334586758569246534 12166972 35 18052248789969804295 12422481 6 18191610599730187016 12633046 712 17632289060945789474 12788726 201 17969204665045327667 13009979 54 18057331789211990955 133893 2 17831597722628105939 14028597 1 17046298012546844499 140371 6 18051977214470704754 14068700 675 18058442287218234911 14674994 50 18341045229878312389 14784336 7 17049648232575780745 14856354 85 17534097161615546018 15198563 99 18337095809538079279 15324884 4 17620797945002882851 15361156 5 18263380143898295078 15439362 3 17686326982354570783 16993438 75 18189892007226588013 17980427 23 17917441977081994243 20587220 17 16906104271542155129 21033648 144 18200303335097262590 21133410 90 17559097982474214025 2132832 1 18127133202579647491 21927370 108 18335708298715505243 24771750 20 17178556066743097334 25019877 29 17274555226477457151 3380486 145 18337117761369083611 376196 1 16888346058708291461 404807 14 18410852174842281399 4058900 60 17033879612515806820 4409770 3 18192151482046208152 469060 322 18337947990926023858 497634 4 18131914875079169146 50150288 127 17315643880832747616 5080951 261 17986933190394951158 9981440 41 17615954530913514681 > 768.13 11.89 7.4 2.68 22.48 8.05 1.94 -12.62 2.36 -4.76 -5.79 -4.34 1.47 -0.78 > 1634.797 > 429 > 2 5 10 $$$$