59187723 -OEChem-04162408263D 57 56 0 1 0 0 0 0 0999 V2000 5.8183 2.0718 0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 -2.0393 1.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 -2.0170 -0.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 -0.2722 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 1.0761 0.2257 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5855 -1.4941 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -1.4710 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 1.0843 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -2.1112 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -2.9285 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 1.3993 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -2.0804 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5887 0.8431 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 1.7785 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 -1.8674 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 -2.4501 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9021 0.0773 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 2.7857 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 2.3295 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 3.1502 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 2.0937 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 2.7909 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 2.4748 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -3.8030 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 -1.4208 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 -0.4584 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1324 -0.1841 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 1.3422 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0312 -1.6162 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 -2.3755 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 -0.9254 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 0.8176 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 -2.0393 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -3.7447 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -3.4400 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3718 2.9296 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 1.3715 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 -1.6187 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 0.5876 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2636 0.5154 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -1.2494 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 1.8178 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 -2.5428 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 -1.7507 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 0.3797 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 0.3075 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9115 3.5031 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 1.7994 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7404 2.7464 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 4.2110 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 2.0627 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 3.0685 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4721 2.5050 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -4.5361 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -4.1941 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -3.7233 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 -3.0159 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 36 1 0 0 0 0 2 25 1 0 0 0 0 2 57 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 2 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 32 1 0 0 0 0 9 10 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 14 1 0 0 0 0 11 37 1 0 0 0 0 12 15 2 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 21 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 24 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 25 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 59187723 > 1.4 > 1 116 94 91 170 205 161 129 162 77 156 28 196 69 167 176 12 130 118 179 110 74 5 126 192 112 34 96 35 202 59 158 122 182 133 40 181 26 83 115 93 198 190 60 199 141 211 7 85 128 49 201 86 173 145 20 175 80 68 57 15 58 22 73 206 25 17 89 52 78 87 14 44 154 139 27 82 168 183 178 66 98 4 51 114 18 79 166 24 65 102 33 54 195 55 92 29 146 63 109 72 36 30 159 165 203 147 108 153 41 207 64 125 193 53 204 71 75 174 127 134 16 106 135 160 101 163 124 188 209 169 197 149 50 164 184 177 144 148 189 84 61 123 157 42 38 76 208 107 152 62 136 19 172 48 56 99 104 47 191 131 132 142 39 90 143 137 11 10 210 70 121 140 67 6 150 32 95 97 138 200 111 21 155 180 186 9 113 117 151 100 37 185 3 43 171 103 120 81 8 45 23 194 88 105 187 46 31 13 119 2 > 37 1 -0.68 10 0.28 11 -0.15 12 -0.29 13 0.14 14 -0.15 15 -0.29 16 0.14 17 0.06 18 0.28 19 -0.29 2 -0.65 20 -0.29 21 -0.15 22 -0.29 23 -0.15 25 0.66 3 -0.57 31 0.15 32 0.15 33 0.15 36 0.4 37 0.15 38 0.15 41 0.15 42 0.15 49 0.15 5 0.42 50 0.15 51 0.15 52 0.15 53 0.15 57 0.5 6 0.14 7 -0.29 8 -0.29 9 -0.29 > 14 > 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 3 2 3 25 anion > 25 > 0 > 1 > 6 > 0 > 0 > 1 > 1 > 0387220B00000001 > 26.0499 > 30.504 > 10838868 158 17969242151298770595 10864689 126 17979358564406166780 11014199 57 17977662344609473263 11135609 12 18187663400885290897 11513181 2 18130217177897655559 12422481 6 18198033981377972234 13402501 40 18411981347498242660 13561361 72 18408879646634368760 13911882 115 18413390925547486232 14251757 17 18271246023495384211 144659 178 18409453591588777308 17093844 170 18410573981421096764 19591789 44 18338514132203383600 21197605 99 18341893021772446454 21673915 165 18411697669077156893 3052486 1 18259703389355847932 338550 245 18335424573217558004 392239 28 18339925900595829106 4073 2 18340206297636871897 469060 322 16877943815220488255 484989 97 18340497664745710838 5047190 48 17692239055987602448 508706 21 18334010597391055611 59755656 215 18337384946900221893 6433294 58 17905888080868145703 9543594 6 18411138026385307373 > 496.88 12.96 4.99 1.22 1.53 1.2 0.06 -1.86 1.51 2.83 -0.51 -0.24 0.07 2.42 > 953.579 > 299.8 > 2 5 10 $$$$