639665 -OEChem-03292408433D 48 49 0 0 0 0 0 0 0999 V2000 0.6769 -3.2654 0.9171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 0.6946 -1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 -1.0502 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -1.9854 -2.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1071 1.8059 1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -0.1690 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 0.9551 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -0.2430 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -1.2832 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -1.1159 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -2.2398 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -2.1562 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 2.1588 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 -1.3725 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 3.4046 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -0.6782 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 3.7287 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 4.5690 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 -0.7110 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 -0.0500 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -4.4628 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 0.2962 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 0.2131 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 0.9226 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 0.8397 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 1.1943 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 0.6282 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 1.1696 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 -2.9010 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 1.9900 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 -0.1453 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 2.8738 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 4.3071 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 4.3451 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 4.2886 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 5.3819 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 4.9426 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 0.4902 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -0.1391 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -1.2409 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -4.9391 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -4.2637 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -5.1475 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 0.0851 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -0.0558 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 1.1926 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 1.0463 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7641 1.9158 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 38 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 14 2 0 0 0 0 5 26 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 M END > 639665 > 0.8 > 2 17 81 28 47 65 84 85 14 29 31 75 74 79 13 83 62 30 8 44 87 80 89 48 77 60 73 90 70 69 32 27 94 41 72 36 37 93 63 39 1 43 34 24 9 67 54 76 7 78 4 59 88 92 51 3 10 86 82 42 49 58 40 21 6 46 11 61 25 23 33 56 55 66 16 71 38 53 26 45 52 12 5 22 15 57 35 19 68 91 64 50 20 18 > 37 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.29 14 0.47 15 -0.28 16 -0.14 17 0.14 18 0.14 19 -0.18 2 -0.53 20 0.03 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 29 0.15 3 -0.53 30 0.15 31 0.15 38 0.45 39 0.45 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 5 -0.53 6 -0.14 7 0.28 8 0.08 9 0.09 > 6 > 8 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 3 15 17 18 hydrophobe 6 20 22 23 24 25 26 rings 6 6 8 9 10 11 12 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 57 > 0009C2B100000002 > 88.5835 > 40.596 > 10498660 4 16343417298693199515 10937287 8 18267583700792767766 11505856 67 17324383172732455044 13878862 14 18189310455870139317 13955234 65 18262236599680322739 13965767 371 17753023259006757844 14251740 57 11314292958838281752 14251764 75 18340210811884681825 146900 427 18408888429963801929 14848178 96 18267862955224465800 14849402 71 18334576854501073236 14955137 171 18263359205858867474 15142526 21 18338515360585188067 15348495 7 18040439888973335963 15475509 8 18271816671064304862 15475509 84 18045207251016789032 20567600 247 8502363426308753977 21033648 144 18262226820297447365 21133410 62 18194984038970018145 21285901 2 13183019609954502978 21304303 94 10519695679341953517 22122407 14 18340216193974596017 23559900 14 17915193325579824447 23569914 152 10373373639028587449 23845131 108 18188486990359539699 245318 6 18264219173785196053 3178227 256 18113618946375515458 3472631 163 18131636699048707885 34797466 226 14189281691328617081 38570 142 18339375166094179948 474 4 18411134766146427003 5104073 3 18187359973708095523 633830 44 18343018921405262214 653340 110 17753339951934724043 > 505.72 13.65 4.84 1.5 22.79 1.23 0.15 12.37 -3.76 -7.51 -0.88 0.36 0.1 -1.77 > 1074.877 > 282.4 > 2 5 10 $$$$