439577 -OEChem-04252417223D 72 75 0 1 0 0 0 0 0999 V2000 7.6718 -0.5790 1.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 0.7584 -0.6535 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1266 -0.6395 -0.5540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3885 -0.6274 -0.7811 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0620 0.3170 0.2568 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2515 0.3655 -0.4416 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1672 1.6230 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 0.3942 0.0392 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9988 -1.5047 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 1.7026 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 -0.9211 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -2.0448 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 1.4260 -0.7739 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5648 1.4499 -2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 -1.0032 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2685 0.9988 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -2.0728 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 1.2816 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 -1.1508 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7915 0.8890 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7354 0.9460 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2480 -0.5552 1.2043 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0222 2.6947 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0510 0.5905 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4848 0.1863 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0431 -1.0275 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5121 -1.2300 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3216 -2.2676 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 -1.0174 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 -0.2690 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -0.1548 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 0.0777 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 1.2100 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 2.6513 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9661 -2.5607 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -1.4360 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 2.3158 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 2.2465 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8508 -0.7206 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0666 -1.6365 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 -2.6184 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -2.5709 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 1.6893 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 2.4675 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 1.5373 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 0.9083 -2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 0.4916 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 2.0568 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9258 -3.0423 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 2.3313 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 1.2660 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 0.9556 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0205 -2.2030 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 -0.6683 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2525 1.5269 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1570 1.2761 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 0.0824 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4281 1.7334 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 -1.1520 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 2.4792 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 3.3123 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 3.3341 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 1.4452 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4006 -0.2162 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 -1.5052 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1318 1.0050 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0097 -0.3100 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0159 -1.5765 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6561 -1.9794 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7674 -2.6539 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 -2.0930 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3910 -3.0428 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 M END > 439577 > 0.8 > 5 4 10 7 9 11 1 8 3 6 2 > 15 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 24 0.14 25 -0.29 26 -0.28 27 0.14 28 0.14 49 0.15 65 0.4 66 0.15 8 0.14 > 6 > 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 3 26 27 28 hydrophobe 4 13 21 24 25 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 20 22 rings > 28 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 0006B51900000005 > 81.7987 > 45.774 > 10 15 18342174496474876592 106641 1 18413388756393459563 10693767 8 12540681631273730752 11456790 92 17561074771110388938 11578080 2 16844149346088353346 11646440 116 17775284962926855024 11963148 33 18113611279142221219 12035758 1 18130783464570679369 12166972 35 14490195986194280574 13073987 5 18129945559379946776 13140716 1 18129090302779969824 13540713 4 17984711013323504533 13782708 43 17603866671892261371 13811026 1 18408884028218273037 14068700 675 17385728019729956781 14251764 18 17561079228811291229 14341114 176 18272936007559336373 14849402 71 17489299862491620169 15188451 53 17530684316662164347 15196674 1 18201706367705485222 15510800 12 17677067801737855459 15706992 2 15697721505525717066 17349148 13 13984948372791657884 1813 80 17603589607857604677 18608769 82 18411701006108405930 20028762 73 17967254204047326427 20105231 36 18060428988976584526 21130935 74 18189331265424473090 21267235 1 18342745079049361038 21304304 249 18114467851151826203 21424621 283 13110974115213642759 21623969 137 18342741801646493987 21637258 2 16877941642146195405 21781051 124 18338813272755707590 21792934 111 18411135832306300689 22149856 69 18199767889903460689 22224240 67 17775569745819602519 255183 313 17775565373326676423 29717793 49 12757150168860899554 3178227 256 18202283623541049840 3383291 50 18259985994184070291 4340502 62 18202567276024039750 5104073 3 18198906911831636289 59682541 35 18411980294904331592 9953998 17 18273216400874390195 > 570.36 19.4 2.26 1.48 15.48 0 -0.12 7.46 12.33 1.1 -0.25 -0.02 -0.1 1.19 > 1186.595 > 324.4 > 2 5 10 $$$$