57412040 -OEChem-04242419513D 44 46 0 0 0 0 0 0 0999 V2000 -7.7275 3.2671 -0.4262 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 1.2917 0.5806 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 1.1898 0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 -0.8815 -0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 -2.3487 0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 0.8555 0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.9556 -0.1808 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -0.0358 -0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9536 0.7211 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 0.7426 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5482 1.9169 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7309 0.3018 -1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9101 -0.4201 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 -0.0040 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 -1.1295 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -1.2089 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 0.2674 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 -0.0232 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 0.2722 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 -2.3149 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 -2.3411 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 -1.2571 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2038 0.2191 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6794 1.5111 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 -0.8222 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0508 1.7075 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4541 -0.5213 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5983 1.6501 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3068 2.7695 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4306 2.2667 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7852 0.2310 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2450 1.0219 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 -0.6799 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9895 -0.6078 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4593 -1.3719 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5632 -0.1969 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 0.8668 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 -3.2047 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 1.8275 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 -3.2646 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 0.7899 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 2.3396 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8307 -1.8543 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1962 -1.2970 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 17 2 0 0 0 0 5 22 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 39 1 0 0 0 0 7 15 1 0 0 0 0 7 19 2 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 9 26 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 18 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 57412040 > 0.8 > 1 39 47 30 52 43 26 49 9 40 57 59 14 51 48 38 24 60 41 29 58 25 22 12 56 50 15 54 27 62 55 16 63 4 53 44 65 36 42 11 32 20 21 35 18 46 33 45 34 61 6 19 7 10 37 17 23 2 64 31 13 28 5 8 3 > 32 1 -0.18 10 0.28 14 0.04 15 0.23 16 0.09 17 0.78 18 -0.15 19 0.44 2 -0.08 20 -0.15 21 -0.15 22 0.54 23 0.12 24 -0.15 25 -0.15 26 0.49 27 0.16 3 -0.43 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.49 7 -0.57 8 -0.55 9 -0.62 > 7 > 9 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 acceptor 4 10 11 12 13 hydrophobe 5 2 7 14 15 19 rings 6 14 15 16 18 20 21 rings 6 9 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 036C09C800000001 > 76.6415 > 45.742 > 10 15 18187083953714162979 10050765 1 18052535770750943512 100830 39 18409730669124936361 10369192 42 18411416198864432055 10411042 1 17905047312037591683 106641 1 12901550156428967988 10674148 151 18261107496502597032 11181472 205 18187933842206750780 11315181 36 17703795842618391523 12236239 1 18186800323101745394 125118 31 18335140942853261492 12664476 115 18413669111597386121 12838862 33 18271229573923705656 13248334 5 17978509737626439391 13885169 127 18408603695038634195 14251764 18 18186799192591669930 14251764 46 18410575097553268563 14428016 248 17458634440965622916 15183329 4 18202005421556090050 15198563 99 17131568149942717752 15289351 153 18201154343763769184 15301273 46 11819271178727076486 15461852 350 17917428774304891679 15604295 49 18339356491735418008 1577012 14 18411130338241373311 15849732 13 18410294730889292716 16087824 20 18411138000384330329 16989713 51 17559106799726166663 19611394 137 17896896546166073659 20554085 129 17774709914647121050 21033648 29 18199454623383496800 21095123 293 17676213472349557236 21150785 3 13686299080284343410 21585482 111 18263360296902250493 21792934 111 18202273694679130440 22224240 67 14707207738186722456 23559900 14 17703224143985348002 23576562 1 17845078752897022181 24771293 8 18334296436397697365 249057 3 15769770290617342792 2838139 119 18341326782069183733 3009799 131 17632577158445442232 306946 40 17346303930946891528 3092352 35 17458064893773714186 335352 9 18342175604497226572 3411729 13 18334856074077219434 3633792 109 18060145297622272250 3711267 37 18335713744718290100 4073 2 18041284343431078370 4339292 15 17202755043057554239 437795 83 18059857213124092305 5758199 1 17530683208070102515 5937810 71 17917718942670475721 59567204 34 18411136923112163785 5969126 39 14333416627205281835 59755656 520 18040710407225594147 636775 72 18336827503580657981 9980921 7 17968653819455089509 > 523.83 28.51 2.43 0.79 13.8 0.43 -0.1 18.41 -1.47 -3.71 -0.24 0.9 0.04 0.85 > 1108.43 > 297.1 > 2 5 10 $$$$