53495035 -OEChem-04262404143D 35 37 0 0 0 0 0 0 0999 V2000 2.6231 1.9711 -0.2230 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 -2.2780 -1.4960 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -4.0095 -0.2639 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -3.0524 -0.0075 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 1.3883 0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 -1.9830 0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 3.4140 -0.2771 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 3.5437 -0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 1.4272 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 -0.3720 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6613 0.1702 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 0.0500 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 2.1399 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 2.1152 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -0.6392 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 -0.5516 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -0.6956 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 0.0490 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8179 1.4261 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 2.3371 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0589 -1.0545 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 -1.1985 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 -1.3777 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 -2.8200 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -0.3357 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 -0.0462 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 -0.5060 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 3.1884 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 -0.3062 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 -0.5594 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 -0.4825 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7620 1.9615 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 -1.1948 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 -1.4500 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6789 -1.7692 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 20 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 14 19 2 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 16 21 1 0 0 0 0 16 29 1 0 0 0 0 17 22 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M END > 53495035 > 0.8 > 1 24 194 63 122 34 193 115 95 132 203 161 96 121 79 9 43 171 12 170 21 26 138 112 183 59 48 127 120 151 4 32 62 204 163 139 117 91 189 206 123 133 146 28 165 192 81 141 180 14 172 16 147 67 61 124 73 38 184 125 109 53 8 88 195 92 134 83 42 98 179 3 20 41 77 80 175 177 69 167 111 152 103 149 35 56 60 76 86 198 13 15 36 39 44 181 87 201 185 174 94 55 23 191 131 70 205 107 116 113 31 173 19 89 102 190 52 154 197 136 72 7 27 142 6 37 119 33 5 66 22 144 196 128 162 118 30 74 164 25 188 187 10 99 126 78 129 108 18 54 93 2 202 110 58 84 199 143 100 140 168 11 75 45 153 97 50 160 64 65 150 85 47 157 178 155 176 51 17 158 71 200 82 106 101 40 49 169 137 186 182 90 68 135 105 207 104 46 145 156 57 29 114 130 208 159 148 166 > 33 1 -0.29 10 -0.14 11 0.37 12 -0.15 13 0.43 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.53 21 -0.15 22 -0.15 23 -0.15 24 1.3 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.34 5 -0.28 6 -0.36 7 -0.34 8 -0.34 9 0.05 > 6 > 4 1 6 acceptor 5 5 7 8 13 20 rings 6 10 16 17 21 22 23 rings 6 9 12 14 15 18 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 033044FB00000001 > 54.55 > 20.298 > 10042902 136 18410012169623420452 10622 236 18055342798172822255 10693767 8 17553186015810735751 11014199 57 17910103947805028022 11056379 131 18194407676266253716 11069576 57 17546716514576032327 11135609 99 18121775038253894218 11524674 6 17632008654920154431 12174731 88 17899398810797506210 12555020 224 18409721864457856021 12633257 1 18341909501567177293 12788726 201 18116151074061607440 12990986 174 18410291436775918294 13402501 40 18200597990822371526 14114206 34 17458333148271160849 14117953 113 18339644430278343069 14251751 18 18413387648882623994 14429380 30 18263362654453810234 14866123 147 18411704314098575715 15537594 2 18041002791339264752 15728490 51 18408039620721302204 15927050 60 17476922351377460453 16110190 28 18412829105318078976 16120349 21 18341346560763146099 17138139 8 17894347800581841138 17492 89 18122064470918209307 19141452 34 18411983546479865553 20511986 3 17531240596558209940 23559900 14 18411132567166337624 238918 7 17917152706613275510 3004659 81 18041003916995690340 335352 9 18335702707321921213 3383291 50 18413389835301143435 351380 3 18113339678700544112 3882209 13 17407643648118710446 44062 13 18409450305990769939 445580 160 18269562650573212030 463206 1 18334018323620386146 5104073 3 18342746242548220521 559249 180 18261955150705140841 56633871 153 18341060721799072995 6138700 20 18409729535374726973 6371380 46 18270112397454956105 88748 71 18191029117293284059 9709674 26 18117845627416783593 > 454.24 14.84 4.15 0.99 19.1 1.1 0 8.4 -1.26 -5.2 0.78 1.04 0.39 -0.72 > 972.676 > 254.6 > 2 5 10 $$$$