56832489 -OEChem-05102406463D 47 50 0 1 0 0 0 0 0999 V2000 -3.5861 0.4360 -1.5974 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6301 1.3401 0.0894 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 -0.5387 0.3522 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 -1.8818 -1.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 2.3864 0.4969 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 3.1939 0.8974 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 2.6526 0.7074 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1336 0.3150 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 -0.0535 -0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2997 0.2119 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 1.5890 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 -0.5569 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 1.3415 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 1.0893 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -0.8311 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6204 0.7011 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 -0.4526 1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 -1.3631 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 2.2788 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 -0.0169 -2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2851 1.4198 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -1.5025 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 -2.4085 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 0.6638 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -2.6875 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 -3.5934 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3365 -3.7328 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6046 2.2425 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 2.1547 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 -1.5196 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 -0.0786 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 -0.1875 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 1.3430 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 1.2458 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -1.3580 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 -0.7613 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 0.1658 2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 -0.7790 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -0.1725 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 0.9520 -2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 4.0552 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 3.1552 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -0.7019 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -2.3491 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 -2.7962 3.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 -4.4079 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -4.6555 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 15 2 0 0 0 0 5 13 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 41 1 0 0 0 0 7 21 1 0 0 0 0 7 42 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 56832489 > 0.8 > 1 > 30 1 -0.34 10 -0.12 11 0.14 12 0.06 13 0.03 14 -0.12 15 0.49 18 -0.14 19 0.49 2 -0.34 21 -0.04 22 -0.15 23 -0.15 24 1.16 25 -0.15 26 -0.15 27 -0.15 3 -0.34 4 -0.57 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 -0.45 7 -0.5 9 0.42 > 3.2 > 9 1 4 acceptor 1 6 donor 1 7 donor 3 5 6 19 cation 3 8 16 17 hydrophobe 5 6 7 14 19 21 rings 6 18 22 23 25 26 27 rings 6 5 9 10 13 14 19 rings 6 8 10 11 12 13 15 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 34 > 036331E900000001 > 89.0208 > 47.514 > 10366900 7 18060134354077205288 10906281 52 18271822227971536532 1100329 8 18337952397736614081 12035758 1 18267882720927330091 12293681 25 18129124310125499710 12293681 4 18341332283616256681 12633257 1 18267601271314156651 12788726 201 18342737390984399192 13140716 1 18197781217993871080 133893 2 17028258973240032363 13583140 156 17168154459164277568 14178342 30 17909264681140817256 14223421 5 18051415372728959504 14787075 74 18412819205318202565 14790565 3 18339368461339656721 14844126 61 18338789143708599138 16945 1 18272374178302391597 17349148 13 18412538808510145556 19591789 44 18122345670900825418 20028762 73 18129946801522963463 20197701 30 18187921734087242679 20567600 347 18117285761492259555 20600515 1 18260554458568998764 20691752 17 18192728743015789388 20905425 154 17477490798218120349 21421861 104 17832714470118150185 2334 1 17838334447140083996 23402539 116 18271516546284559972 23419403 2 17398638664707651295 23558518 356 18268444450714406292 23559900 14 18412550899370403214 2748010 2 17839461429326074052 3380486 145 17907028618197671723 3383291 50 18193559969907780906 34934 24 18129375991547041197 35225 105 18114175341528250682 352729 6 18341058509484395820 392239 28 18410867555367991257 4340502 62 18188212009657560677 43471831 8 18120937200610512913 58807428 26 18196096529788131712 6287921 2 17692229860140706242 7226269 152 18410284813931268160 81228 2 18262816158118763742 9709674 26 18272376364999700148 9981440 41 18130214992022863242 > 513.01 7.14 3.8 1.53 6.17 1.69 0.18 -1.85 -0.26 -3.42 -1.51 -0.04 0.73 0.49 > 1138.293 > 276.5 > 2 5 10 $$$$