70680616 -OEChem-04182419363D 60 63 0 0 0 0 0 0 0999 V2000 -0.9041 4.0225 0.0608 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 3.6021 1.5989 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8931 0.9144 -1.5474 F -1 0 0 0 0 0 0 0 0 0 0 0 -7.3662 -1.3465 0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -0.5524 0.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 0.7501 -0.5761 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -1.3887 0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 3.0878 -0.9197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 -2.8237 -0.8957 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7057 0.4094 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 -1.7046 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8688 -0.3282 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3615 -2.3295 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -0.1180 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 1.1761 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 -0.9786 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 1.5578 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 -0.5003 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 2.9393 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 -1.0172 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -2.1749 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 3.5293 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 2.9923 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 2.7807 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 2.7748 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -2.5150 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 -3.8636 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 2.2628 -1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6223 1.2986 1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 -3.5904 1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 -4.2828 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -4.5838 -1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0706 0.9481 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 1.1377 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 -2.4715 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4773 -1.3550 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5705 -0.7772 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6868 0.3701 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8042 -3.1126 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0598 -2.7906 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9378 1.8739 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 -1.9893 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 2.9041 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 3.4046 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -2.3754 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 -0.1707 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -0.6970 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 3.1542 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 3.3449 2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 -1.9672 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 2.7686 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 2.4505 -2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 0.8858 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5732 1.1905 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6735 0.6959 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 -3.8878 2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -5.1233 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3357 -4.5292 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 -4.1412 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 -5.6346 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 28 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 22 2 0 0 0 0 8 24 1 0 0 0 0 9 21 1 0 0 0 0 9 27 2 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M ISO 1 3 18 M END > 70680616 > 1 > 1 71 192 122 50 221 56 124 184 23 150 36 28 151 8 137 35 158 171 88 183 193 145 66 120 54 64 40 224 75 29 11 180 121 10 202 26 152 138 14 140 94 128 91 99 176 185 27 123 45 163 84 105 153 157 86 5 143 62 115 3 182 212 166 220 207 200 227 37 210 93 24 186 57 149 43 130 211 77 136 44 110 34 55 107 97 213 223 178 146 218 61 78 226 33 117 108 80 206 134 73 187 63 174 42 21 133 196 32 208 205 111 169 48 147 194 30 95 142 172 162 188 17 204 173 177 125 38 209 13 114 167 161 199 60 225 76 53 7 79 16 132 51 102 39 154 118 195 96 219 160 197 112 198 164 215 222 126 131 98 22 141 116 68 129 155 85 70 9 201 175 47 101 170 203 139 69 214 58 113 148 106 135 12 100 217 181 189 159 6 81 144 216 179 74 92 165 190 41 67 104 18 59 49 15 46 20 127 31 168 72 89 119 103 191 83 156 25 4 65 52 2 19 82 90 87 109 > 37 1 -0.29 10 0.37 11 0.37 12 0.28 13 0.28 14 0.1 15 -0.15 16 -0.15 17 0.17 18 0.41 19 0.37 2 -0.08 20 0.51 21 0.17 22 0.43 23 -0.14 24 0.05 25 0.18 26 -0.15 27 0.17 28 0.52 3 -0.34 30 -0.15 31 -0.15 32 0.14 4 -0.56 41 0.15 42 0.15 45 0.4 5 -0.84 50 0.15 56 0.15 57 0.15 6 -0.62 7 -0.87 8 -0.57 9 -0.62 > 10.2 > 12 1 29 hydrophobe 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 1 9 acceptor 5 2 8 22 23 24 rings 6 4 5 10 11 12 13 rings 6 6 14 15 16 17 18 rings 6 9 21 26 27 30 31 rings > 32 > 0 > 0 > 0 > 0 > 1 > 1 > 2 > 0436802800000001 > 80.6535 > 60.897 > 10050765 1 18335984186804433333 11014199 57 18122346770549369470 11513181 2 17841964760300256268 11534866 41 17896040022028797619 131258 43 17986120617538106478 13140716 1 18049715514614620208 13540713 4 18115291307898677645 13692114 37 17906165514492303155 13785724 45 18268718225183799353 14028597 1 17774726458096027400 14114211 68 18044401484902477884 15324884 4 17696721421354131330 15876981 60 17904214633066808126 16728300 4 17680667585621991728 17909252 39 18341334388529988000 1979834 28 18338230578331036016 20028762 73 17907575084056210719 20775530 9 18265608789046830844 21049683 271 18410018702574808334 22311459 1 18192433185469101645 23559900 14 18265319630484371147 255183 451 18269845232849995742 2818148 4 18197232359807399736 4144715 1 18335144181363461521 5104073 3 18340781394891079595 5265222 85 18263640840029313260 5385378 56 18340209690882029825 6700243 42 17411928097087120366 70251023 43 18335990748797004587 9961470 85 18124862474381872281 > 628.2 13.8 7.05 1.55 25.51 1.5 0.09 10.85 2.82 -11.38 -0.16 -1.99 -0.03 1.31 > 1302.696 > 361.8 > 2 5 10 $$$$