44201738 -OEChem-04232416573D 82 85 0 1 0 0 0 0 0999 V2000 -7.5481 1.5542 -3.4830 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -0.3371 1.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 0.0667 -0.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -1.0010 -1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 -0.7187 -1.9477 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2696 -3.1065 1.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5494 -0.7247 1.2572 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 -0.8605 -0.5858 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 -2.0097 0.2582 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8639 -2.1061 -0.2973 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5083 -3.1434 1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 -3.3922 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0578 -1.2088 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 -1.8900 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 -4.1630 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 0.7543 0.9746 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0851 -0.8199 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -1.0741 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 0.4423 1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 -3.6738 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -3.8025 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -1.1047 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7224 -0.4715 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 2.0060 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3427 -0.1215 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -1.3280 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 0.8244 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7441 -1.0828 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 1.9091 2.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 3.2541 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.3463 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6617 -2.7122 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9348 1.5089 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3612 -0.3985 -2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 3.0602 3.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 4.4051 1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9567 0.8974 -2.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 2.2032 -1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 1.8530 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 4.3083 2.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4661 3.5670 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2918 3.2167 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 4.0738 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0995 -2.4713 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 -2.2596 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 -2.7370 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4328 -3.6938 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 -3.3741 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -4.2456 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 -0.5081 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8019 -1.8836 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 -2.8608 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -1.3555 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -4.3327 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 -5.1246 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 0.9264 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 0.2387 2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 1.2903 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 -3.8108 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -3.6825 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -1.4690 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 -0.2646 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3526 -0.5461 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 -1.3336 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8343 -0.6267 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5284 1.3174 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0670 -2.0928 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 0.9528 2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 3.3426 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4314 -2.7147 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9104 -3.4592 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6205 2.5181 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1560 -0.8745 -2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 2.9853 3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 5.3770 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 1.8236 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0006 1.2034 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 5.2047 2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 4.2344 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 3.6120 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -3.9901 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 5.1357 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 22 2 0 0 0 0 6 32 1 0 0 0 0 6 81 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 61 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 45 1 0 0 0 0 11 15 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 20 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 23 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 22 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 21 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 16 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 2 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 32 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 66 1 0 0 0 0 28 34 2 0 0 0 0 28 67 1 0 0 0 0 29 35 1 0 0 0 0 29 68 1 0 0 0 0 30 36 2 0 0 0 0 30 69 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 37 2 0 0 0 0 33 72 1 0 0 0 0 34 37 1 0 0 0 0 34 73 1 0 0 0 0 35 40 2 0 0 0 0 35 74 1 0 0 0 0 36 40 1 0 0 0 0 36 75 1 0 0 0 0 38 41 1 0 0 0 0 38 76 1 0 0 0 0 39 42 2 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 43 1 0 0 0 0 42 80 1 0 0 0 0 43 82 1 0 0 0 0 M END > 44201738 > 1.4 > 2 231 89 190 164 133 64 223 108 43 183 55 122 214 137 76 220 174 215 72 84 180 107 60 62 50 126 206 38 61 228 5 192 47 239 128 244 81 7 51 13 224 70 169 145 240 27 201 98 179 54 117 132 241 207 93 116 33 149 211 96 210 118 32 233 130 195 11 225 212 131 90 168 17 150 26 87 15 75 242 78 73 186 69 219 167 162 159 232 109 30 113 208 199 163 185 146 101 227 57 182 217 148 82 115 25 34 83 110 65 97 49 19 129 66 200 21 234 35 213 74 39 203 156 46 23 91 85 139 44 100 88 157 176 22 14 187 245 16 71 134 191 79 158 189 56 45 121 230 226 48 102 29 103 141 152 205 127 112 138 196 161 31 125 9 12 197 175 142 36 59 216 120 106 86 229 68 40 77 123 172 94 235 209 181 4 218 135 8 166 151 41 204 154 147 173 153 124 238 184 114 18 237 160 222 193 95 92 80 178 42 165 3 20 236 144 37 119 177 155 170 105 99 171 221 243 202 111 28 1 143 198 63 194 52 24 188 6 140 136 53 246 104 10 67 58 > 60 1 -0.19 10 0.06 12 0.14 13 0.14 14 0.06 15 0.14 16 0.42 17 0.57 18 0.66 19 0.3 2 -0.43 20 -0.29 21 -0.29 22 0.57 23 -0.14 24 -0.14 25 0.44 26 0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 0.28 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.19 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 59 0.15 6 -0.68 60 0.15 61 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.4 82 0.15 9 0.06 > 11.8 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 23 27 28 33 34 37 rings 6 24 29 30 35 36 40 rings 6 31 38 39 41 42 43 rings > 43 > 3 > 0 > 1 > 0 > 0 > 1 > 6 > 02A2770A00000002 > 100.1539 > 45.675 > 10190206 1 18341342123328419918 10290309 65 17190660598754664096 12758862 11 18040713693412898647 13911987 19 18412260658344556487 14068700 675 18272639143888786533 14556957 393 18202006503994149189 15082195 135 18338796715450507304 15289351 153 18343026610773568132 15336146 87 17775563131053223336 16993089 31 13254801226505748245 20511986 3 18113335336425849802 21814621 53 17385728006265033986 249057 25 18340770334717334568 5265222 85 18187921824804230567 563151 74 16081087060719488096 6036956 94 18338528511643354865 6371009 1 18411417272411303978 > 838.34 22.16 6.1 2.51 18.07 1.88 -0.39 8.56 -13.54 2.56 3.36 -4.49 2.26 -3.42 > 1766.573 > 468.3 > 2 5 10 $$$$