6003433 -OEChem-04242408353D 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 0 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 > 6003433 > 1 > 1 232 124 218 66 111 100 142 110 52 20 196 91 156 15 59 179 51 116 92 143 55 16 132 223 113 42 241 101 104 102 30 220 9 141 214 225 178 8 152 185 195 153 246 106 69 7 135 183 235 43 45 212 137 2 167 159 161 125 224 112 22 77 191 123 83 34 158 56 10 138 215 149 173 72 122 120 242 71 236 37 177 130 190 197 96 65 21 108 169 233 230 26 231 90 98 165 221 23 229 164 150 109 115 119 28 175 58 6 237 199 200 198 209 192 243 41 87 61 168 189 46 154 147 60 70 18 136 85 95 114 238 187 188 148 50 184 160 128 217 14 234 127 247 84 186 131 129 181 151 86 31 117 81 63 79 205 213 62 204 163 244 54 38 176 99 227 5 4 157 35 210 194 245 25 201 203 193 206 78 97 24 134 126 182 172 226 88 93 248 39 118 170 133 17 29 162 166 222 240 180 74 64 80 3 107 36 19 12 140 27 67 207 171 239 103 47 13 68 121 228 48 49 145 105 11 249 32 33 57 219 82 208 44 75 144 174 139 216 202 211 40 146 155 89 73 76 53 94 > 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 > 1 > 0 > 0 > 1 > 2 > 005B9AE900000001 > 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 $$$$