60292059 -OEChem-04202408543D 46 48 0 0 0 0 0 0 0999 V2000 3.2047 -0.0531 -0.5542 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 0.7177 -1.7714 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 -1.1770 -0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 -1.4734 -1.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8399 2.0995 -0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 0.6276 0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7567 1.0686 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 1.6476 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7829 -0.6741 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 0.8725 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 1.4148 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 2.9652 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 2.7323 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 3.5075 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 -1.8185 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 -0.0173 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 -2.3063 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 -0.5050 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 0.9887 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 -0.0544 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 -1.6495 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4077 -1.2504 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4851 0.1555 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3711 -2.2366 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4487 -0.8307 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 -2.0267 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 -2.7246 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7156 0.5242 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 1.8382 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -0.1484 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 3.5800 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 3.2222 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 4.5334 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 -2.3409 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9087 0.8796 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 -0.3209 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 -3.1963 1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1004 0.0073 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2409 -2.0287 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5406 1.0822 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3922 -3.1894 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2431 -0.6675 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1425 -2.7939 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 -2.7313 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 -2.8334 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 -3.5644 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 19 2 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 60292059 > 0.8 > 6 184 68 72 186 50 126 95 166 76 180 44 102 195 172 89 182 121 119 188 165 67 152 200 190 173 69 137 171 86 57 61 79 78 106 31 139 46 127 134 146 133 191 141 151 135 85 142 140 40 93 167 82 90 157 27 176 73 143 197 149 64 145 164 110 136 56 144 16 115 128 71 70 111 94 179 170 175 203 158 193 196 118 47 62 177 160 52 75 43 159 204 39 51 132 155 131 63 59 48 49 185 81 35 202 129 84 104 199 24 87 65 38 120 181 168 192 5 77 17 21 124 163 174 154 117 100 83 45 187 178 20 8 109 130 4 18 156 125 194 34 88 30 107 116 29 169 92 122 55 41 13 80 153 98 22 103 91 23 37 12 74 60 53 58 114 32 19 42 9 201 138 28 189 11 161 1 96 101 54 97 147 14 112 36 10 99 113 33 2 7 66 183 26 108 198 105 148 150 15 162 3 25 123 > 41 1 1.2 10 -0.15 11 0.12 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.65 20 0.09 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.55 7 0.25 8 -0.14 9 -0.01 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 20 22 23 24 25 26 rings 6 8 10 11 12 13 14 rings 6 9 15 16 17 18 21 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0397FBDB00000006 > 83.9615 > 40.615 > 10622 236 17679285387726100546 10670039 82 11458420232867426918 10939801 23 18270399512070768420 11524674 6 16988557992321052967 117089 54 18046072815913732779 12107183 9 18342751693700339593 12166972 35 17676492756734073748 12422481 6 17418093230487130518 13540713 4 18264187223492247893 13690498 29 18040992930337452661 14251751 18 18413669106289302344 14251764 30 18114181964594505103 14347332 77 18334014977688440148 14394314 77 18336830792638877089 15326921 28 17770229250050452233 15728490 51 18413386558472594382 16110190 28 18131069367674503135 17134984 74 16805323306095377322 17492 89 18194118745294161219 17780758 139 17917713483444626353 19246450 95 18269572546483889257 19841028 212 18055060215632814103 21403212 168 18059585655537175483 229767 44 18060416936802622567 23522609 53 18120972522375193105 23559900 14 18338227284645287209 2748736 6 9655577396323186778 3004659 81 17821728338626818232 351380 3 18408885139618017651 397830 11 16987983012275122098 4058900 60 10231761101856478324 4098825 35 17312821550453014061 439807 62 18187650215023974771 445580 182 17489312962579053185 445580 204 10953455224117699118 463206 1 18409168848015009226 465052 167 18343584019659547132 474113 269 18128243679892524591 5104073 3 17845099639691734843 5372103 7 8112626532281757457 54039377 194 18335146388286067942 559249 180 18413108351749789625 5718773 13 18407759239727116290 59682541 35 18342729729537651248 6058803 2 17769662224446722805 6431902 208 18334293149840425506 6700243 42 17983043097187154652 7970288 3 18408319995015838699 999808 66 18041289828689397171 > 531.04 19.53 3.45 1.24 9.48 1.55 -0.31 -17.24 4.65 -1.02 -0.5 -0.73 -0.68 -1.63 > 1135.894 > 293.2 > 2 5 10 $$$$