44202943 -OEChem-05052410203D 82 86 0 1 0 0 0 0 0999 V2000 3.6868 2.2256 0.9436 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 4.9667 -0.5146 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 -0.9709 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -4.1409 1.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -5.3660 1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 1.1682 1.8769 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 3.2482 1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0823 0.6538 -0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 -3.8974 -0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 1.5208 -0.5586 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.3236 -1.5306 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3620 1.0502 -1.4586 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3933 -2.1807 -1.5752 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7902 -0.8249 -1.1263 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3383 -3.3115 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 0.2710 -0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 -4.9772 0.1418 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0130 -2.0789 -2.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 -3.5460 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -1.1132 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -2.3664 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -4.6264 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 -6.2780 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 2.4489 -1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1305 -2.5066 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 0.0038 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 -1.3936 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 3.0490 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 -0.1413 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1620 4.3731 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4090 2.3728 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6951 -1.1174 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7743 -0.1049 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 -0.5363 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2531 0.8932 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2485 1.6038 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3481 5.0211 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5951 3.0208 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4752 0.0169 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5648 4.3450 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 1.2613 1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9437 2.6686 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2781 1.4864 -2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6213 2.3243 2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6103 3.0157 1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1916 -2.4579 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 -0.5006 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -4.1306 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 -2.9456 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.4379 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 -0.0424 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -5.1186 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -1.7314 -3.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3867 -3.0540 -3.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8662 -1.3950 -2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0357 -3.5641 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 -4.8483 2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -6.3042 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 -7.1193 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 -6.4698 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 3.3288 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 1.9482 -2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 2.7611 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 -3.4793 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 0.9872 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 0.7650 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4303 -5.1099 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -2.4739 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 4.9171 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.3403 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7599 -1.9369 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8520 -1.5496 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4130 -0.5458 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 6.0516 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5424 2.4944 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1656 0.7329 2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7146 3.2109 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2983 1.3821 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0572 2.5298 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1491 0.8676 -3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3795 2.6128 3.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1313 3.8383 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 40 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 67 1 0 0 0 0 8 34 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 27 1 0 0 0 0 11 34 1 0 0 0 0 11 68 1 0 0 0 0 12 36 1 0 0 0 0 12 39 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 27 2 0 0 0 0 25 64 1 0 0 0 0 26 29 2 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 66 1 0 0 0 0 30 37 1 0 0 0 0 30 69 1 0 0 0 0 31 38 2 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 35 1 0 0 0 0 33 39 2 0 0 0 0 35 36 1 0 0 0 0 35 41 2 0 0 0 0 36 42 2 0 0 0 0 37 40 2 0 0 0 0 37 74 1 0 0 0 0 38 40 1 0 0 0 0 38 75 1 0 0 0 0 39 73 1 0 0 0 0 41 44 1 0 0 0 0 41 76 1 0 0 0 0 42 45 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 45 2 0 0 0 0 44 81 1 0 0 0 0 45 82 1 0 0 0 0 M END > 44202943 > 1.2 > 1 216 97 224 199 26 43 194 232 206 104 177 185 230 187 151 219 181 107 211 203 197 75 174 213 202 192 208 217 4 170 173 153 190 207 92 63 134 78 125 121 93 226 231 167 195 133 179 69 204 168 196 188 172 193 212 176 164 98 191 115 198 103 155 214 183 83 139 160 215 148 227 106 237 171 79 119 66 150 95 159 229 114 178 117 77 90 189 228 102 137 80 156 41 116 147 220 163 200 143 10 175 49 62 124 59 118 169 234 122 42 236 146 131 113 205 127 81 233 11 109 13 152 29 44 149 123 209 141 86 54 144 136 46 18 158 24 180 154 31 38 130 67 218 221 91 40 161 132 120 68 85 186 100 235 105 52 222 126 51 36 162 57 182 108 210 70 35 9 32 64 60 73 65 15 61 45 138 157 6 165 72 33 27 56 19 82 88 16 53 20 128 145 25 87 184 58 223 39 142 94 30 110 96 23 48 135 34 111 14 37 112 47 166 225 89 140 76 71 74 12 201 50 129 7 8 3 101 55 84 22 5 17 2 28 21 99 > 55 1 1.45 10 -0.85 11 -0.55 12 0.05 14 0.28 15 0.3 16 0.36 17 0.3 19 0.54 2 -0.19 20 0.08 21 0.09 22 0.28 24 0.36 25 -0.15 26 -0.15 27 0.12 28 -0.01 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.24 33 -0.18 34 0.57 36 -0.15 37 -0.15 38 -0.15 39 -0.3 4 -0.57 40 0.19 41 -0.15 42 -0.15 43 0.26 44 -0.15 45 -0.15 5 -0.68 6 -0.65 64 0.15 65 0.15 66 0.15 67 0.4 68 0.37 69 0.15 7 -0.65 70 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.57 81 0.15 82 0.15 9 -0.66 > 11 > 13 1 11 donor 1 12 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 12 33 35 36 39 rings 6 20 21 25 26 27 29 rings 6 28 30 31 37 38 40 rings 6 35 36 41 42 44 45 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A27BBF00000001 > 121.547 > 66.085 > 10675989 125 18411426098357990032 11115154 58 18052271604366621430 11297750 10 17752476565140315198 12013929 112 18190479327974896212 12013929 29 18200037214771839417 12522641 68 18058451065688433183 12539765 74 18342463685650649148 13008946 170 18339918208315475823 13008946 267 18410857654856456555 13008946 282 18262515880255299042 13165053 371 18337389319456036310 13248334 5 18338233752629002210 13835254 42 17617373979647385162 14118638 360 18271518793781713511 14395042 70 18410290290425898066 15183329 4 18058451994461476783 15276724 80 18339922594500322397 15347591 1 18410008828772678759 15351339 4 18131918147950147408 15439362 3 18337389439599686722 15890870 6 18338514265543347660 16664035 1 18049441444077943978 17899979 129 18272658943160487702 19053607 189 18200305662431941440 21033648 29 18188500179997747046 23522609 53 17774452573418142297 23729398 52 18337678499715729306 24771293 8 18336827597663562293 3918712 181 18410289246464826097 4073 2 18411140273165269915 4169191 19 18412541033915485109 4516262 110 18409721873111087685 4756326 101 16987991830428933232 58083652 198 18265889165414032489 6698420 124 18267864076870403952 9896288 288 17756708903587728122 > 867.51 28.09 8.61 1.88 58.28 5.74 -0.49 -42.12 -1.23 -23.81 2.57 1.71 0.22 -1.96 > 1855.332 > 487.1 > 2 5 10 $$$$