5681 -OEChem-05122401213D 43 44 0 0 0 0 0 0 0999 V2000 -5.9632 1.0470 1.3817 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -1.0036 -1.3194 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5654 -2.3145 -1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 -0.4577 -2.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 0.1292 -0.4693 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6717 0.2913 -0.3056 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 0.0479 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 0.5765 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0697 0.6772 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -0.1092 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 0.1278 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -1.0183 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 0.0639 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5581 0.8112 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 -0.0283 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -2.1745 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 1.2352 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8453 -1.1998 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -2.2652 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4953 1.0536 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 2.3004 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 2.2097 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 -1.0399 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 0.2321 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 1.6581 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 0.4228 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 0.5097 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 1.7631 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 -1.1827 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 0.3000 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 -0.9548 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0727 0.2838 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 1.1135 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4839 1.8922 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7546 0.6440 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 -3.0234 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 1.4055 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7313 -1.3212 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 -3.1653 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 3.2048 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5397 0.7178 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7682 -0.7102 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9232 3.0519 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 14 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 43 1 0 0 0 0 M END > 5681 > 0.8 > 1 128 112 49 132 79 28 173 101 129 25 169 46 167 187 136 17 189 221 119 13 147 14 115 97 100 48 120 53 62 156 2 138 204 208 4 209 92 18 174 107 133 57 22 180 19 38 186 74 86 117 182 195 194 103 161 181 219 63 176 110 206 116 162 109 73 175 213 82 165 56 216 179 158 83 212 126 3 199 88 149 113 127 190 99 68 95 178 163 150 201 215 220 102 159 65 200 58 172 198 211 205 122 42 77 15 104 87 41 32 207 218 69 67 185 37 191 143 222 72 90 123 105 151 210 217 34 51 121 118 148 202 183 33 12 24 31 197 94 9 70 78 61 170 214 146 144 54 50 35 177 145 75 184 193 80 29 20 11 153 140 21 81 124 40 141 43 168 52 59 91 111 152 125 85 8 26 164 155 108 71 171 64 130 76 166 84 10 160 16 23 5 30 7 47 36 134 192 137 6 44 142 223 188 203 45 131 196 93 27 154 98 106 157 66 39 139 96 114 135 89 60 55 > 25 1 -0.18 10 0.36 12 -0.01 14 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 0.18 21 -0.15 22 -0.15 3 -0.65 33 0.42 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.36 42 0.36 43 0.15 5 -0.91 6 -0.99 > 8 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 4 7 8 9 11 hydrophobe 6 12 13 15 16 18 19 rings 6 13 15 17 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000163100000001 > 31.2865 > 40.639 > 10066227 112 18059850706285256824 10165383 225 18272655628173722713 11089746 13 13973965424736437922 11135609 99 14924813223392324753 11273773 46 18197787601260064502 11315181 36 17603585261323962808 12633257 1 18335144206743349105 12892183 10 17386847214691346219 14251752 14 18412259520431092992 14856354 85 17967819396427200442 14933364 13 18334576859149501064 15183329 4 16343704323062672060 15230672 131 18336825300499896474 16110190 28 18334295418089852492 17093844 174 18059847407575773858 17780758 139 17313105280297929083 17844677 252 18335142050891273560 17980427 26 17833531420073775175 1813 80 15068909594499407734 19377110 9 16370992011178426648 21033648 29 18189625930203408533 21365058 27 17167866361870204482 21756936 100 18410282623576827938 23402539 116 14476964510367917194 23559900 14 18119832234390765094 23622692 88 17821729438096072557 24771293 8 18338521838383125769 2748010 2 17463991055779151975 2838139 119 16988841666078666233 4938544 92 16153980249562114245 59682541 35 13768218215982613884 59755656 520 16343702170487822975 7226269 152 17203611506300221384 > 436.77 16.65 2.17 1.54 43.23 0.4 0.58 -7.46 -5.41 -3.32 0.21 -0.69 0.17 0.96 > 884.34 > 255.1 > 2 5 10 $$$$