46943569 -OEChem-05102418083D 50 54 0 0 0 0 0 0 0999 V2000 0.6146 0.7400 0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 -3.3371 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5504 -0.1331 -1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1912 0.9998 -0.7427 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 -1.3492 -0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1659 1.4835 0.5109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 0.4681 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 -0.3094 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -0.1672 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 -1.5371 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 0.3194 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 -1.6906 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -2.2910 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 1.8439 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0744 0.2951 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 -2.1538 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 1.9545 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 1.0646 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 -1.6830 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3366 1.2500 -1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 -0.7327 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -2.9617 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 -1.0611 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 -3.2899 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0637 -2.3398 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4381 1.1470 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2121 1.3312 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 2.2520 -1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1004 2.6206 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4411 3.5414 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2147 3.7256 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6892 -2.3196 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 -3.3660 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 2.6595 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9568 -0.1514 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 2.7847 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 1.3213 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -0.4000 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1815 0.7838 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2182 0.8211 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4485 2.3308 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 0.2527 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1171 -3.7499 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 -4.2851 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1176 -2.6012 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1411 0.4892 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7288 2.1142 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 2.7644 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5305 4.4018 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1288 4.7295 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 38 1 0 0 0 0 6 18 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 46943569 > 0.8 > 3 163 208 24 191 89 53 57 193 164 84 201 29 97 156 96 68 75 213 122 212 160 128 38 125 85 189 205 36 19 105 69 123 200 114 210 146 120 100 44 23 214 196 54 98 109 116 216 226 127 121 155 170 224 142 181 99 67 161 51 130 190 237 132 14 228 230 231 65 9 83 73 137 194 227 238 174 34 70 2 236 118 229 138 106 179 43 173 63 232 147 198 223 13 206 55 144 140 171 113 32 26 46 153 134 207 35 175 165 168 66 234 166 107 47 91 150 151 110 152 6 199 154 86 50 218 167 93 33 225 235 42 1 215 112 158 233 10 102 202 209 56 48 185 176 5 186 76 222 79 178 124 28 162 143 30 81 92 11 131 37 177 211 39 117 7 115 126 197 64 12 204 90 188 217 220 129 108 103 94 20 184 82 18 183 25 17 157 145 149 31 136 172 4 119 88 77 219 8 45 60 16 192 187 59 15 104 74 111 40 41 58 135 169 221 72 195 21 80 203 159 49 180 182 133 52 61 71 87 27 101 95 148 78 62 139 141 22 > 46 1 -0.28 10 0.09 11 -0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.3 16 0.54 17 -0.01 18 0.14 19 0.12 2 -0.57 20 0.26 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.17 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 4 0.31 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 6 -0.71 8 0.05 9 0.14 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 1 7 9 14 17 rings 5 4 6 11 15 18 rings 6 19 21 22 23 24 25 rings 6 26 27 28 29 30 31 rings 6 7 8 9 10 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC4D5100000003 > 92.2612 > 50.852 > 100830 39 18410292519234439929 10670039 82 18411414038469617981 10675989 125 18192994812150868786 10906281 52 18113910372801896202 11578821 258 18046631377223194780 12107183 9 18047177571348151179 12124843 1 18057308510716094221 13690498 29 17916577782507349583 13782708 43 7925625609753940956 14118638 360 18335134302448855851 14294032 229 18114461172282885908 14347329 18 18341323427530933931 14705955 166 17822306716488136411 14765038 42 18129673976457204921 14790565 3 18408886252009064430 14931854 50 18201425936480180733 15021287 119 17240205447479207773 15064981 113 16700889367806171005 15064981 194 18336833100038271215 15183329 4 18410852165951692296 15351339 4 18340476782271463147 16728433 281 18271258140258405632 16992727 255 18408892832527235884 18608769 82 18337393863605990451 19304152 47 17531251613307553773 21033648 144 18336537228051609591 21279426 13 18343025463062375254 21424621 283 18260550017704715538 23522609 53 17822021921375137300 23569914 152 17197432031750734590 3418910 222 17751657669284456389 397830 11 11386375889167435454 4058900 60 18187083949145480418 4073 2 18186523215136792394 4144715 1 18408892832031922307 44555599 121 17968099767824241356 445580 37 18411706508193360972 5104073 3 17968091993337577131 5937810 71 18340781420134096076 6328613 192 18410575054719893604 636775 72 18338513162005654592 9980921 221 18058188214233476320 > 605.41 20.57 4.29 1.09 20.45 0.07 0.14 -15.07 5.57 -8.01 -0.43 0.08 -0.62 -0.35 > 1360.584 > 321.7 > 2 5 10 $$$$