157010020 -OEChem-03242319353D 72 76 0 1 0 0 0 0 0999 V2000 -3.3180 0.4668 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 -1.1700 -1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4991 1.5476 -0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 4.1036 -0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 -1.7272 0.1362 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2855 -0.2768 0.5346 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0887 -1.5872 -0.4199 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2222 -0.0484 0.8022 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1181 -0.1998 -1.0819 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1498 -0.6021 -0.3069 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8925 0.5727 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -2.2154 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 -1.5078 0.5723 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7748 -2.0531 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -0.4218 0.0595 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2016 -0.5187 -0.1237 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5463 -2.6860 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 1.4391 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9523 0.9633 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5143 -0.5775 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 1.7739 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8956 -2.8599 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 -1.4820 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 0.1606 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 1.4099 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -0.1776 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1215 1.2452 -0.5818 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1154 1.1067 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3398 2.2292 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5651 3.0927 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -0.0149 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -2.3637 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -0.5897 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -0.2708 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 0.0043 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 1.5768 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 0.6830 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 -1.6764 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -3.2716 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 -1.0579 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -2.7387 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 -2.3810 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 -2.3585 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -2.7611 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -3.6955 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 1.7271 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 2.0746 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 0.0405 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -1.6130 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2237 2.7535 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2055 -3.3799 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -2.7407 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2009 -3.5167 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 -1.3112 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 -1.4853 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 -2.4907 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 0.6816 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7978 -0.5989 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 2.4578 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 0.8399 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5177 -0.8795 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4781 -0.2542 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7234 1.9599 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 -0.4981 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7485 0.5780 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8051 1.5485 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0862 2.8852 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7425 1.9108 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9473 1.4416 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 2.5199 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 3.5758 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 4.6341 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 64 1 0 0 0 0 3 27 1 0 0 0 0 3 69 1 0 0 0 0 4 30 1 0 0 0 0 4 72 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 M END > 157010020 > 0.8 > 1 72 110 102 58 65 67 174 114 115 7 94 48 128 118 126 30 190 5 125 123 107 34 97 195 148 18 49 66 31 101 185 167 15 89 71 142 149 35 14 24 122 132 90 64 147 159 88 40 199 112 164 182 163 186 32 19 105 43 198 151 23 29 17 172 68 33 96 117 22 127 59 180 50 57 81 188 9 20 16 77 194 121 51 192 93 73 61 146 37 52 12 187 8 62 165 98 104 181 25 111 178 4 75 189 139 144 184 84 46 162 95 141 124 140 11 2 173 106 160 28 39 177 169 54 44 150 170 56 130 3 83 108 70 134 197 138 109 60 145 42 79 171 13 100 193 116 157 137 69 120 6 103 161 155 154 36 158 133 131 74 21 183 191 80 63 10 91 113 41 76 156 45 82 196 78 179 99 53 55 143 175 87 85 135 86 129 92 27 153 152 119 168 166 47 136 38 26 176 > 17 1 -0.56 15 0.14 16 0.56 18 0.14 19 -0.28 2 -0.68 21 -0.29 25 0.14 27 0.28 3 -0.68 30 0.28 4 -0.68 50 0.15 64 0.4 69 0.4 72 0.4 9 0.28 > 6.2 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 5 1 7 9 13 16 rings 5 5 6 7 9 11 rings 6 15 19 20 25 26 27 rings 6 5 6 8 10 12 14 rings 6 8 10 15 18 19 21 rings > 30 > 5 > 5 > 0 > 0 > 0 > 1 > -1 > 095BC86400000001 > 96.4586 > 61.544 > 10 15 18260833692084288577 10554248 39 18192132837540988166 10670039 82 18410569596022507037 10906281 52 18341345439227821410 11497681 19 17344902130762356159 12107183 9 18045207246542532834 12166972 35 13686290296780727019 12236239 1 15719661152199244714 12390115 104 18339085895641030693 12403259 415 18272650207397552202 12596602 18 15068336826244894900 12788726 201 17988928838601241824 13402501 40 18342457040909181524 13690498 29 17488732519298202047 13726171 33 18410862036246124544 13944108 23 17333931950585155089 14068700 675 16300377105213388427 14341114 328 17313383448139375734 14347329 18 18340762663320571592 14765038 42 17987250924076399305 14790565 3 18264488378071275561 14856354 85 18262809578740692863 14931854 50 18058720305057781509 15099037 51 18130790105107310974 15183329 4 17561086890700709464 15198563 99 18128519648614985167 15238133 3 18409439285737730466 15604295 49 18196932391767655416 15788980 27 17132115766244933086 1601671 61 18412543189191969524 17349148 13 12823297922274925297 17844677 252 18336549420651593504 18222031 100 11455888070541937442 18608769 82 18339085981804120963 19315092 285 13914619263126738797 19377110 9 16226045587246727992 19611394 137 17971764513378600851 200 152 16343710962602433978 21033648 144 17487891427093541440 21033648 29 18200584912831370272 21279426 13 18272377417198070470 21424621 283 18260831492718128528 21792961 116 18059866030743886268 21859007 373 18272356586791905624 221357 26 18131063861716547849 22393880 68 17917702543566993014 23559900 14 18131347552970223712 23569914 152 16910046054611839876 23569943 247 16485875527326308414 2838139 119 18342452634341054534 3004659 81 18409450255300767678 350125 39 18412263930355515337 4015057 19 11959434730460780007 4058900 60 18335427829013914130 4073 2 18260270771700246930 4098825 35 18339646642576565606 4144715 1 18335431135748510907 4340502 62 16950280715872734642 465052 167 8862935091872618770 508706 21 18411410731202563697 5104073 3 17968093105775979978 5265222 85 18197222666798994132 5283173 99 18412546509428672696 542803 24 18409165541274845310 552612 73 18336828563766979012 5718773 13 8862644795228949497 59755656 215 18343022155436273925 6328613 192 18409168783574649356 633830 44 18341039796143276927 636775 72 18412824720431413072 7808743 9 18335419041489473921 > 593.91 15.61 3.25 1.21 7.36 1.34 0.02 9.3 -1.86 -3.95 0.38 0.44 -0.25 0.84 > 1263.688 > 328.1 > 2 5 10 $$$$