46496349 -OEChem-04232404063D 46 48 0 0 0 0 0 0 0999 V2000 -7.2057 1.5990 -0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 1.7483 0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 -2.6895 0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 -0.5215 -0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 -0.4606 0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4037 -0.6478 0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -0.7772 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 0.6266 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 -1.2795 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2539 0.5255 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 0.6794 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -2.0518 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 0.2462 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2855 1.5127 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0616 -0.3102 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -2.3029 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 -0.0050 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 1.4622 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4485 -0.3607 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7370 0.4719 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -1.5425 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5656 0.4235 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5375 1.3353 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4739 -0.5880 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7545 0.0042 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0921 0.4265 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4371 2.4757 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -1.3494 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -2.8579 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 1.2551 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 2.2467 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 -0.9938 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -3.3016 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 0.8110 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2895 2.1558 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8900 -1.0901 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1641 -0.2114 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0221 0.1282 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1838 1.4625 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2477 -1.6241 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7143 -0.4813 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 0.4698 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 1.4043 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4861 2.1709 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2722 2.9061 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2623 3.2560 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 42 1 0 0 0 0 6 26 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 46496349 > 0.8 > 2 14 9 7 12 1 15 6 13 10 16 11 4 8 3 5 > 40 1 -0.28 10 -0.14 11 0.54 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.54 22 0.05 23 -0.04 24 -0.15 25 -0.15 26 0.47 27 0.18 28 0.37 29 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 4 -0.55 40 0.15 41 0.15 42 0.37 43 0.06 5 -0.37 6 -0.51 7 0.12 8 0.09 9 0.09 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 5 1 22 23 24 25 rings 6 7 9 12 13 16 17 rings 6 8 10 14 15 18 19 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 38 > 02C57A5D00000002 > 68.9185 > 45.678 > 10 15 17967249793600729019 10165383 225 18408039607224464191 106641 1 12251903702847197598 10904742 90 18272650147532124631 11135609 127 18058727052773092136 11135609 99 9222933890810537481 11409948 35 18339644422670187726 11409948 41 16127825054692654638 12838862 33 18341036476154675649 13248334 5 18050004394664471835 13530399 1 17677060156991851244 13685833 64 8790887384643898751 14117953 113 18411423916762972252 14150022 121 13768195074598811767 14251764 46 18410575093253020002 14251920 17 18335417938980916477 14344974 52 17989200491166717005 14428016 86 18413673500098887971 14918687 75 13190633775559069673 15183329 4 18273217491257824858 15247644 1 14117802414537480548 15289351 153 18271804571455395952 15350500 55 18041553647366608293 15461852 350 18201438133955160455 155225 1 18335138666673406549 15690457 1 11240000049112744452 1577012 14 18409439289753570667 16087824 20 18409167684100230812 1754911 235 18131066026949803573 1818759 1 9871746910220085189 18335252 114 17847059982581835248 19611394 137 17824557477103988299 20505436 4 18409721864031438763 20721686 124 17988928843192277838 21033648 29 18268417105374888840 21102433 48 12679189276701118772 21150785 3 15841555171311552163 21585482 111 18263361383708317949 21792934 111 18131625700492057288 23524908 199 17846222107967356246 246663 6 9583519823612148586 24771293 8 18187082833260442533 249057 3 18341614849451525828 306946 40 17418081158120149248 3092352 35 17313385647031029506 3178227 256 12757151285895157954 335352 9 18341614845446579108 3633792 109 18131637772690220362 3711267 37 18336558161369658821 395649 100 18336261358403774647 4073 2 18260270729663398515 437795 150 14979092801262992973 437795 83 18059858308377630753 54039377 194 9871746897403560449 57359948 33 18335712637770905604 5758199 1 18040715857828703947 57828716 8 13901911073699687948 5937810 71 17988368049634061977 59682541 35 11314029088863250604 636775 72 18334012758314169221 636775 8 15697708304157135541 9663363 56 9151175329644015995 9962374 69 8862648084888340795 > 523.1 34.31 2.12 0.76 19.84 0.42 -0.03 -22.02 -5.17 2.24 0.08 -0.62 -0.05 1.64 > 1129.94 > 286.5 > 2 5 10 $$$$