60159672 -OEChem-04252414083D 42 44 0 1 0 0 0 0 0999 V2000 0.3981 3.0337 1.1766 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5932 2.8584 0.3970 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.0686 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 1.2668 -1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 -0.3431 -0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -2.5594 -0.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 -0.3101 0.4047 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6419 -0.9394 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 0.2120 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1621 -0.9692 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 1.3892 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -0.8898 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 0.7444 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -2.0196 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 1.3242 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 -2.4470 1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 2.3625 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 0.8045 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -3.4962 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 2.8808 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 1.3227 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 -3.5772 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 2.3610 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -4.0777 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 -0.3155 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 -1.8200 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 -1.2317 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6705 0.3199 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 0.1064 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 -2.0396 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -0.8695 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0027 2.3200 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 1.5391 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 -0.1093 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -1.2542 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 -1.9863 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 -0.0026 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4001 -3.8602 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3539 3.6896 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 0.9182 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -3.9955 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 -4.8966 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 23 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 13 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 60159672 > 1 > 1 198 209 81 207 109 244 214 251 252 159 162 260 200 184 132 128 254 62 134 161 170 140 129 194 106 249 259 87 181 256 205 66 171 228 179 238 186 177 97 78 203 227 71 139 185 61 182 88 188 235 189 191 115 113 79 210 187 164 116 183 26 23 69 255 243 108 105 38 149 12 157 239 119 223 95 32 18 156 152 77 143 208 199 141 224 167 163 246 17 131 173 112 135 27 60 172 75 151 216 126 144 192 146 36 73 176 136 195 9 201 96 111 34 6 120 247 206 169 237 22 58 35 217 39 190 31 233 221 65 19 229 121 49 234 64 257 20 83 72 30 180 124 80 125 40 94 218 98 90 196 51 248 197 211 92 240 41 82 54 89 204 158 193 262 155 219 232 50 241 100 101 7 215 67 147 253 55 85 222 5 160 118 70 48 33 99 212 16 154 148 46 258 150 231 4 14 52 145 123 153 138 56 110 213 21 2 166 104 93 53 15 178 226 225 175 122 245 84 261 42 133 220 10 236 202 107 45 47 25 137 127 91 117 8 3 142 102 74 168 130 114 11 59 250 37 165 63 242 57 103 76 44 24 68 86 230 174 28 13 43 29 > 29 1 -0.18 10 0.3 11 0.28 12 0.44 13 0.54 14 0.17 15 0.09 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.16 23 0.19 24 -0.15 3 -0.56 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.66 6 -0.62 7 0.28 > 7 > 6 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 3 7 8 9 11 rings 6 15 17 18 20 21 23 rings 6 6 14 16 19 22 24 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F6B800000001 > 61.8659 > 30.449 > 10090160 65 18123744266818894061 1100329 8 18410571812062088409 11578080 2 17772744111692524752 12293681 4 18272652325101681600 12422481 6 18045817587449519363 12553582 1 17905901618800702838 12643181 29 18266747871158669934 12788726 201 18047206407879336846 13004483 165 18195801006168801562 13052359 8 18407477756371246419 13134695 92 17617096253654111495 13140716 1 18120099643766071699 138480 1 16897928263620504307 14787075 74 18271236132418251501 14790565 3 18269276755342521713 14844126 61 18338505452259712282 14863182 85 17975156252846019773 17138139 8 17909788242428702471 17357779 13 17974834374763990926 17980427 23 17128476512049625379 1813 80 17910130323304369438 20197701 30 18190175694074363961 21033648 29 18117259390494269708 21041028 32 17973733759435244667 21049683 118 18192684822537705697 23419403 2 17687154879717823796 23557571 272 18340212989796623710 23558518 356 18116433837528486736 23559900 14 18340765949977848202 23598288 3 18340483478146978974 25147074 1 17822581620233240964 3380486 145 17691679404594918159 38695281 34 18191299378100049701 4340502 62 18191318074409427681 4409770 3 18410569621744786071 469060 322 16298103206986108959 5104073 3 18262221314819579328 5171179 24 17842265158212218368 5486654 2 18339364067440010517 59755656 520 18263923250764523198 6287921 2 17549525320035125707 81228 2 18114743836474432754 9709674 26 18342739594497599318 > 466.8 7.91 5.13 1.22 11.57 2.42 0.08 -1.6 -0.68 -7.27 -0.75 -0.42 0.06 0.13 > 990.481 > 261.7 > 2 5 10 $$$$