1378785 -OEChem-05102418473D 38 40 0 0 0 0 0 0 0999 V2000 -6.5548 -0.1533 -0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 -0.7576 0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 1.5452 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 0.2021 0.2698 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4431 -1.1252 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 1.3180 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6358 -1.2210 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9420 1.1183 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 0.4297 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 -0.5728 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3876 -0.2094 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 -0.0181 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 -0.4223 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -0.5499 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 -0.2378 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -0.3655 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 1.2701 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6735 -1.1213 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7287 1.4550 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 -0.9362 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5820 0.3519 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 -1.2403 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 -1.9190 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2685 2.2713 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1153 1.3264 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 -1.1867 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1659 -2.1652 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6972 1.8920 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6266 1.1799 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 -0.4453 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -0.6722 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -0.1179 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 -0.3461 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 2.1412 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -2.1322 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1396 2.4579 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7190 -1.7951 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6571 0.4959 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 1378785 > 0.8 > 1 13 3 6 7 12 11 8 5 10 4 9 2 14 > 28 1 -0.56 10 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.66 5 0.3 6 0.3 7 0.28 8 0.28 9 0.78 > 5.2 > 5 1 1 acceptor 1 3 acceptor 6 1 4 5 6 7 8 rings 6 10 11 13 14 15 16 rings 6 12 17 18 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 001509E100000001 > 63.5652 > 25.373 > 10595046 47 18412826871634066938 11089746 13 17894630365804984844 11287383 113 18342460352508035434 11315181 36 18273216405053098441 11524674 6 15410894093964462575 11646440 116 16805332075996816229 11719270 70 17560799888386458718 11963148 33 17275096241178681262 12091667 2 18335423469853801419 12107183 9 17688871930576011482 12166972 35 18408326600849781948 12236239 1 18040995142013299811 12516196 113 16225766324172614615 13167372 99 18339082592737515576 13533116 47 17531519885443800154 13668630 136 13758067507423377477 13685833 64 10735875084189429045 13862211 1 15410896236789151838 14123256 10 17489870440443471621 1420 363 14477243768767040862 14251764 18 18259703407279535064 14251764 46 17346881144180473886 14933364 13 18408887338641240501 15048467 5 18261111885521361872 15183329 4 18342461417786538616 17834072 33 18410291419590897794 18681886 176 18337104661418020649 19489759 90 17894631448690605365 20157964 124 18413110563578734796 20281389 69 18260265239560680308 20612939 158 15410604926004855770 21150785 3 17917990611318236469 21521721 280 15626218061454277170 21641784 216 17131570378740424880 220451 1 11025801993987516216 221357 26 18411698777542885096 22224240 67 16008748039519344344 23035841 295 18343019995753461251 23402539 116 18410854365217534623 23536379 177 18411982451273397226 23559900 14 18334855064701044769 23569914 2 17689381236252158252 23569943 247 17169822276817841522 23622692 88 16588027922060955190 26918003 58 14129063612596999261 29717793 49 18272374153144361622 300161 21 17603862291626772139 3004659 81 18343303639852342522 34797466 226 17988654024897189268 351380 180 18335423478180186632 3545911 37 17894351068350352122 4073 2 17895199956421814338 4325135 7 18273215309293086605 5385378 56 15864345792603144121 542803 24 18410573980861765099 54446538 1 18410575080875020552 59755656 215 17603586279505992914 59755656 520 17894625976623312819 7226269 152 12107780801147313039 7495541 125 17846494867801126242 > 409.58 17.75 1.36 0.96 4.4 0.28 -0.07 2.01 2.33 0.23 0.05 -0.02 -0.11 -0.18 > 882.634 > 224.3 > 2 5 10 $$$$