52120478 -OEChem-04162407053D 63 65 0 0 0 0 0 0 0999 V2000 -8.6106 2.8364 0.6584 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 1.6604 1.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -1.1142 0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 -1.4465 0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 0.5927 0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -2.3147 -1.4279 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -1.6058 -1.6867 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 -0.4821 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -0.2986 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 -0.6194 1.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -1.3950 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 -1.7060 1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 0.6869 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 -2.4638 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6907 1.6575 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0348 -0.5801 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1321 2.9770 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8004 -1.6359 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -1.9968 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 2.7885 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 4.0981 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1058 -1.0440 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 -2.8812 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 -0.9196 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 -0.0134 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2299 0.2483 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3037 0.6059 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2702 1.1295 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3439 1.4872 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3271 1.7489 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 -1.4248 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 0.6804 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -0.2885 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -0.8559 2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 0.3265 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 -1.1734 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -2.3606 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 -1.7148 2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 -2.6892 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6254 -2.6824 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 -3.4136 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9942 1.8131 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5799 1.3698 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 -1.0323 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 -0.2522 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 3.3083 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 -1.9509 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 2.0765 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 3.7369 -2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4589 2.4271 -2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 5.0394 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5036 4.2619 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0524 3.8556 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7095 -1.8275 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7137 -0.6097 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 -0.2919 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6220 -3.6366 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -3.3300 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7178 -2.6362 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2054 -0.2232 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5563 0.4274 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0296 1.3243 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3760 1.9629 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 19 2 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 27 29 2 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 M END > 52120478 > 1.2 > 1 71 137 58 39 188 66 113 174 28 163 23 117 80 63 43 143 187 91 150 16 51 189 33 194 73 114 68 72 130 102 60 75 35 45 151 125 131 182 142 170 37 77 139 111 146 69 57 18 26 27 191 155 166 157 79 10 76 65 90 31 21 167 136 138 14 100 64 95 193 83 85 171 104 165 34 22 54 119 17 160 8 25 103 145 159 127 7 144 56 48 19 49 141 109 55 106 32 41 88 115 15 147 135 190 129 149 172 108 81 50 183 156 112 169 105 6 124 42 61 89 67 152 121 107 53 180 20 162 46 123 176 148 29 158 177 134 184 186 168 11 52 38 118 181 70 122 116 101 62 175 94 87 93 44 192 5 133 82 40 164 86 2 132 36 78 110 92 153 178 47 97 128 161 74 59 140 126 3 30 154 98 96 12 9 4 120 24 84 13 179 173 185 99 > 26 1 -0.18 11 0.27 12 0.27 13 0.57 14 0.45 15 0.3 16 0.3 19 0.3 2 -0.57 24 0.43 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 0.18 4 -0.81 5 -0.66 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.34 8 0.06 > 10.2 > 7 1 2 acceptor 1 4 cation 3 17 20 21 hydrophobe 3 18 22 23 hydrophobe 5 3 6 7 19 24 rings 6 25 26 27 28 29 30 rings 6 4 8 9 10 11 12 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031B4B9E00000001 > 54.7926 > 35.522 > 10190108 129 17386008304298794420 10554248 39 18060145318859693430 10670039 82 17845930724611752905 10675989 125 18335137601436816066 11135609 127 18342167925924071084 13782708 43 9871207032946879556 13885169 86 18114465651637947237 14257110 125 18272368638770356755 14664723 55 18271250413880927689 14747281 78 18041580078606092390 14840074 17 18334855013984830941 15064981 113 17131843027253074989 15142383 8 18131347493373470002 15145343 16 18339941329047505577 15183329 4 17418380194136587250 15188451 53 8358263635853924875 15276724 80 18408038494416998220 15357212 105 16952277505865469476 15575132 122 18339636730109200329 15840311 113 18259989271153952317 190975 80 10809352135080643675 19309040 13 17898869091189845796 19315092 285 9871205907828953246 19377110 9 11602824575073721971 20691028 202 18335701671928665609 21033648 29 17095811018014830704 2748736 6 18409162238498067021 2838139 119 18408319961019460575 3009799 131 15985097501092771298 3633792 109 18201725051072049322 3711267 37 18200322018316595569 38570 142 18408604730331708523 406291 66 9943533998702279117 4098825 35 18343865528669728091 4144715 1 18115880774183768258 44555599 121 18342461438982131408 474113 269 16701463339300009718 5104073 3 17168978045092165338 5223283 242 18187934911574856374 5718773 13 9655580703922907449 57724786 102 18260829345213401094 5874358 3 13829311389784727644 5911458 16 18410858742232879497 613672 6 14261353591523319302 6328613 192 18412545448223753249 9689198 14 18186526488512885611 > 587.59 24.65 3.82 1.53 24.85 2.8 -0.06 17.43 1.86 -4.98 0.76 0.29 -0.08 -2.28 > 1209.075 > 340.6 > 2 5 10 $$$$