60575692 -OEChem-04252406163D 56 59 0 0 0 0 0 0 0999 V2000 -4.8127 -2.6778 1.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 3.8775 -0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 -0.7573 -2.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -0.1180 2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1622 -1.8705 -0.6032 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 -0.5974 0.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -1.8042 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 -2.4463 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -2.3107 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -2.3477 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 -0.2638 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 -2.2012 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 -2.0376 2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 0.4638 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2532 0.4004 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 1.8555 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 1.7920 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 -1.1155 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 2.5196 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -0.7548 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 -0.5906 -1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 -0.2293 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 -0.0627 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 -0.2569 1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2378 4.5931 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -0.0467 -1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.2821 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 5.9460 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 0.2975 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6166 0.4613 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 -3.5348 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1791 -2.1381 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 -1.9343 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 -3.4023 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 -2.0693 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -3.4425 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9816 -2.7441 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3704 -1.1400 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 -0.9668 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5312 -2.4537 3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -2.1976 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 0.0039 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 -0.1251 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 2.3822 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 2.3042 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -0.7179 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -0.7142 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 4.0724 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 4.7243 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -0.1693 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 0.4145 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 6.5121 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9758 5.8311 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 6.5274 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5849 0.4383 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5223 0.7292 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 18 2 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 41 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 60575692 > 1 > 2 17 64 18 53 37 59 48 62 52 33 40 19 65 38 12 5 29 54 30 60 67 28 16 11 13 15 66 20 63 7 25 34 68 23 9 55 27 22 24 50 32 14 49 47 45 6 3 43 36 26 51 58 31 46 44 56 57 10 8 21 61 35 42 41 39 1 4 > 38 1 -0.56 10 0.3 11 -0.14 12 0.28 13 0.28 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.62 19 0.08 2 -0.36 20 0.12 21 -0.18 22 0.03 23 0.09 24 0.54 25 0.28 26 -0.15 27 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.73 50 0.15 51 0.15 55 0.15 56 0.15 6 -0.54 7 0.14 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 9 12 13 rings 6 11 14 15 16 17 19 rings 6 22 23 26 27 29 30 rings 6 6 20 21 22 23 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 039C4FCC00000002 > 94.4015 > 50.779 > 10937287 8 17835800794640875541 11059845 2 17833240075409554322 11578080 2 17987533515459295595 11595378 159 18335975433101875626 12107183 9 17830442887642960034 12107698 1 18261956361817015080 12236239 1 17385718132203765598 12596602 18 17676203623989078846 12788726 201 18259981591673312323 133893 2 17547287170112700087 13583140 156 18201144499894405410 14068700 675 17604714520043404627 14347329 18 18200025132722445536 14565420 104 17618794552986408257 14856354 85 18265338489939761998 15163728 17 18052816944748140748 15439362 3 17691687788502779948 15684970 41 17905624532927530387 17844677 252 18410012174276947542 20600515 1 18054254243191091243 21033648 29 17846203467487368890 21033650 10 18263947496234847222 21304303 282 17897143755714244701 2132832 1 18041284377737543284 21792961 116 17775011185697102982 22956985 138 17035015940487089235 23559900 14 15648176485303012479 3380486 145 18271530883698063231 3418910 222 18115881870339795964 376196 1 17623566450345339373 4616759 239 17387123385848190048 469060 322 18337127742714993395 497634 4 17312816095934562846 508706 21 18201993301132480884 7226269 152 18260261941911708679 7288768 16 18120657929342908997 7808743 9 18339362938074614660 9849439 229 17906168456297130277 9981440 41 18198048197535202239 > 583.95 13.26 4.86 1.92 21.61 10 0.37 -1.62 1.96 -11.38 0.96 0.52 -0.71 1.26 > 1264.34 > 316.5 > 2 5 10 $$$$