70874582 -OEChem-05082408323D 54 55 0 1 0 0 0 0 0999 V2000 3.0237 1.2691 -1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 2.0074 0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 -3.8271 0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 -0.4963 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 0.1579 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 0.5742 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 0.8969 0.3911 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4177 0.2060 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 0.2649 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 1.9991 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 0.6068 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 2.8706 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 -1.9852 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8757 -0.4119 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -0.3685 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 3.8507 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 3.7070 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 2.0216 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 -0.7978 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7199 -1.1016 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 -1.9598 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 -2.2637 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 -2.6928 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -4.5278 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 -0.3672 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 1.1862 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 1.3305 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 -0.7696 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 0.9288 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 1.2062 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -0.3303 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 1.5590 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 2.7086 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 0.8743 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 -2.4695 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.1266 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3915 -2.5239 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2212 0.6277 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1973 -0.8475 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3885 -0.9500 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 4.5450 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 3.3230 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 4.4436 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 4.2951 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 3.0808 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 4.4055 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 -0.2373 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 -0.7890 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 -2.2890 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 -2.7840 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 0.7219 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -5.4031 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 -3.9216 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 -4.9005 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 51 1 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 70874582 > 0.8 > 1 190 60 195 178 188 95 103 164 85 131 219 194 97 142 83 147 217 163 207 132 140 157 62 68 174 88 155 92 125 136 59 203 11 153 121 220 202 74 91 84 26 77 79 177 204 114 156 159 110 169 161 73 54 200 135 139 209 196 82 198 162 105 158 185 191 165 122 81 63 87 99 213 168 58 152 184 65 211 180 192 80 101 109 172 167 214 141 5 179 181 55 208 176 78 124 127 119 183 151 48 138 145 143 52 149 89 45 175 130 72 193 117 186 118 94 66 69 173 146 102 24 75 123 150 64 205 93 189 31 37 47 187 137 107 43 206 148 20 197 134 34 212 28 40 98 70 100 76 30 210 218 56 21 53 115 199 61 57 144 27 106 166 86 104 133 41 44 16 126 171 129 29 215 108 111 112 116 46 42 32 96 7 17 216 2 39 113 15 38 128 49 160 8 18 201 33 154 9 120 90 14 13 23 19 170 36 182 22 12 25 71 10 6 51 67 3 35 4 50 > 23 1 -0.65 11 -0.29 12 0.06 15 -0.14 18 0.66 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.28 3 -0.36 34 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.5 6 -0.28 7 0.28 8 0.14 9 0.14 > 6.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 1 2 18 anion 3 12 16 17 hydrophobe 3 4 13 14 hydrophobe 6 15 19 20 21 22 23 rings 6 4 5 6 8 9 11 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043975D600000001 > 70.7614 > 40.655 > 11069576 57 18056455452632756447 11488393 25 18335434494687126242 11578080 2 16662306443597773174 12107183 9 18054800477621946257 12363563 72 18192150387093844027 12553582 1 17975135340429066955 12592029 89 18264485251314037033 12788726 201 17251743460396950163 12839892 36 18122047965121325867 13009979 54 17773607013688274555 13140716 1 18123466347916654113 133893 2 18337410273989875473 13533116 47 18412824699441093699 13681431 1 18336266734583730616 13955234 65 18341051912731082027 14251757 5 17541945282250664693 14787075 74 18114754724670488122 14844126 61 17398672303002679602 14955137 171 18340477946254988384 15502722 9 18335699472672898741 15849732 13 18115576197443187464 17492 89 18411983547102273307 17539 30 17616248083422391230 17980427 26 17476138669515044888 1813 80 18056489343607446998 19591789 44 17978789343753253775 20028762 73 18054787557490271462 20101258 96 17979365157381698546 20197701 30 18051968418076450241 20567600 347 18044372970524902379 20600515 1 17483120344991965288 20645477 70 18334848425372824687 20905425 154 18264767671357938164 21033648 29 12686745244490735917 21054139 6 17984127438742013759 21421861 104 18338246985454351009 21452121 199 18265330603930802674 21524375 3 18048597315494325600 23419403 2 17461965896176987196 23557571 272 17690821382088367338 23559900 14 18412820275197588851 23598288 3 17399266064976959678 3057174 1 18047204217113434020 3060560 45 18336543944890245828 404807 78 16818522101490458127 4280585 95 18191579753554888394 4340502 62 18196095658748254363 4409770 3 17183347214209401157 458136 41 18192448565287708265 474 4 18265338489490972385 59755656 215 18409730685840815989 6138700 20 18408609171723044036 633830 44 18055657232786584149 6442390 28 17834398204228856085 6669772 16 18268999859522803964 70251023 43 18120940512036034259 7364860 26 18410291427922103291 81228 2 17545874928202934240 8272917 22 18335983151215927433 > 476.3 7.93 5.1 1.41 12.15 1.24 0.14 3.02 -0.43 -8.53 -1.16 -0.17 -0.12 0.1 > 987.904 > 272.5 > 2 5 10 $$$$