4073625 -OEChem-04252405533D 54 57 0 0 0 0 0 0 0999 V2000 5.9244 1.9555 0.0956 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4191 -1.5112 0.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0821 -2.1814 -1.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8521 -1.6125 -0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 0.5207 0.7421 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 -0.6101 -0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 2.4272 -0.8896 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -0.9222 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -1.3202 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 -1.6567 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -1.4566 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 -0.5833 1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4591 1.1793 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2649 -0.1986 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -0.7111 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 -0.7834 1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1549 0.4339 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 0.3997 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7620 0.6794 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 -0.3580 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3894 0.9902 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5887 -0.5705 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7425 1.7486 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 -1.0339 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4362 1.8477 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3734 -0.3369 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7593 2.0043 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6965 -0.1804 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8456 0.8997 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6774 -0.4738 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8043 1.1574 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 1.5176 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 -1.2605 -2.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 -1.7220 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 -0.1663 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6957 -1.5577 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 -0.5240 2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 0.5399 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 -0.2221 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0323 1.3054 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8814 2.8201 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2770 -2.1083 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9547 2.6435 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9047 -1.2697 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2893 2.9202 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1784 -0.9777 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8478 1.3200 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5473 -1.1185 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9908 0.6243 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0407 2.2120 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4846 0.7701 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -0.6967 -2.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 -1.8292 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 -0.5735 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 33 1 0 0 0 0 4 22 2 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 5 40 1 0 0 0 0 6 14 1 0 0 0 0 6 17 2 0 0 0 0 7 32 3 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 23 2 0 0 0 0 14 24 2 0 0 0 0 15 18 2 3 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 32 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 21 31 1 0 0 0 0 23 29 1 0 0 0 0 23 41 1 0 0 0 0 24 30 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 4073625 > 1 > 1 230 123 217 64 110 99 116 164 212 90 61 177 244 16 41 53 89 15 115 195 141 57 49 154 30 7 189 163 28 56 131 239 178 8 229 133 112 105 81 184 101 140 213 219 159 182 135 2 166 211 67 9 246 129 136 124 88 194 26 97 151 146 148 172 23 20 156 234 223 168 231 228 113 37 235 107 76 18 139 240 174 157 152 214 190 42 183 145 48 117 176 150 85 186 241 14 114 160 82 121 6 122 149 22 75 63 158 58 59 198 108 187 31 34 196 188 68 197 199 70 40 83 100 21 119 95 69 220 208 167 44 242 216 92 54 222 84 111 232 185 130 10 126 236 4 77 127 96 200 203 245 128 204 191 103 134 52 94 109 233 79 162 180 225 24 155 50 5 98 125 60 147 205 62 25 243 224 227 35 181 175 193 169 171 91 86 179 29 165 132 78 209 72 12 38 161 106 17 221 138 36 19 118 27 65 3 238 237 206 45 102 202 13 192 170 66 120 47 226 104 46 143 11 207 32 80 218 33 247 55 73 43 137 142 173 201 210 215 39 87 74 144 153 71 51 93 > 46 1 -0.08 10 0.08 11 -0.15 12 -0.15 13 0.04 14 0.23 15 -0.18 16 -0.15 17 0.33 18 0.11 19 0.12 2 -0.36 20 0.34 21 -0.14 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.14 32 0.49 33 0.28 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.55 6 -0.57 7 -0.56 8 0.03 9 0.08 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 1 6 13 14 17 rings 6 13 14 23 24 29 30 rings 6 19 21 25 26 27 28 rings 6 8 9 10 11 12 16 rings > 33 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 003E289900000001 > 109.974 > 50.835 > 10 15 14779266406567886779 10076449 9 11959731568571951259 10162869 55 14908180863775265672 10190206 1 16630533904078472795 10625338 86 16805316695892762701 106641 1 12757155683825799890 11050421 43 16298938759410575229 11061554 47 18261104176034863204 11135609 99 9439108862925015297 11409948 35 17386280975484859330 12013929 2 18410296896465465058 12522641 33 18410857642373358298 12539745 222 8502382131313821543 12664476 115 18260824895305983700 13383668 1 15410624632443931772 13540713 4 14708586422620933187 14117953 113 17846227661629133964 14150022 121 14924216098073055119 14344974 52 18410854395883614435 14428016 86 18409733950252876489 15247644 1 13614241481872945012 15347590 135 13767919105179102393 15347591 1 17971763425986859584 15461852 350 17704070728777880639 155225 1 18113616773259161297 15840311 113 18260832622801358636 15890870 6 18343018883430583263 16087824 20 18259704480046186236 16728433 110 11455882564383548682 1754911 235 18412260636621605213 18335252 114 18413670209911437097 18335252 98 8502378828267082576 20105231 36 11891326540142023480 2026 5 11743853442764057677 20505436 4 18186513311311668347 21057603 130 10303813202905040783 21585481 151 10015574018488113693 21792961 116 17703795825470794451 21792965 68 18261681385759060521 21895431 317 12606861189886214012 23524908 199 18341334401600038982 23576562 1 17702936084586733105 249057 3 16200146620966448472 306946 40 16733254678998388397 3178227 256 13984664758889520338 3552219 110 12107786302827047598 3633792 109 18272095976845232050 395649 100 18410571830265584335 4461854 278 11674884389773624009 4516262 110 17968089794836157747 45266715 3 15267352807634138452 4760202 170 17988077911613577792 4874694 18 16773799204458644102 57303763 39 11026101069782865520 57527306 92 18334574642023424537 57828716 8 15267063611181695326 6009941 240 18113624520821105346 6081469 158 17489872631451974624 636775 8 16128369407859572527 6691757 9 16558480775989640622 9663363 56 18409168810842092994 99344 41 18343303673384179078 > 650.42 37.76 2.09 1.28 19.39 0.5 0.13 20.2 6.59 0.17 0.3 1.15 -0.48 -0.27 > 1407.248 > 356.2 > 2 5 10 $$$$