52579497 -OEChem-04262415523D 41 42 0 0 0 0 0 0 0999 V2000 -2.2328 2.1302 -0.0661 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 0.1876 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 -2.0069 -0.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -2.7122 0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 2.9517 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 0.6528 -0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 0.0069 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 -0.4315 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 0.6210 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 1.3777 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8354 -0.9040 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 2.2208 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 1.4875 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -1.8035 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 0.1889 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 1.7767 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6611 -1.1268 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 2.3189 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 1.4755 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 -1.7344 1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 -3.3336 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -3.3434 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 -1.7324 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 -0.3969 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 -1.3193 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 -0.2581 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5637 2.0263 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7596 3.2923 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6208 2.0008 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 -1.0400 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1657 -1.8193 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 3.3981 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 1.7713 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 -1.0810 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1618 -2.7060 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 -1.8799 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -4.0189 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -3.6446 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -4.3439 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 -2.6470 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 -3.0130 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 52579497 > 0.8 > 1 26 65 52 21 42 55 46 20 34 30 56 10 67 57 7 64 4 43 48 51 22 27 39 2 33 8 5 54 23 61 66 44 38 12 36 58 15 18 35 40 29 37 32 59 50 41 9 31 49 53 19 60 62 14 6 25 63 11 28 13 16 17 47 3 45 24 > 23 1 -0.08 10 -0.14 11 0.18 12 0.18 13 0.05 14 0.81 15 -0.04 16 0.71 17 0.18 18 -0.15 19 -0.15 2 -0.28 21 0.28 26 0.37 3 -0.43 32 0.15 33 0.15 4 -0.57 5 -0.57 6 -0.49 7 -0.18 8 -0.09 9 0.1 > 7 > 7 1 2 acceptor 1 20 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 10 rings 5 2 13 15 18 19 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 03224CA900000001 > 33.2135 > 35.522 > 10616163 171 18337959020723630542 10759866 29 18188218718591747196 107951 10 17748831808452987147 11370993 70 18413388743577103188 12107183 9 18119808015101642728 12553582 1 17691124159807401870 12592029 89 18412270514714291291 12633257 1 18335134237918396634 12788726 201 18060147496514159832 13140716 1 18410851062582758856 13402501 40 18269559334594864726 138480 1 17835807387114832334 14117953 113 18195805159570534062 14178342 30 17767683854977604544 15006816 218 18341335470345100270 15042514 8 18048885392579776643 15196674 1 18409449189104249937 15403338 16 17098604679113414162 15664445 248 17192922887547561175 16110190 28 18336252476231396130 17093844 170 18269838602031913174 17492 89 18191025797241691202 17859628 97 18334854961564106195 1813 80 16949999249037871068 19591789 44 18410291410726422749 19930381 70 18195248814913193527 20642791 35 17836655123849423087 20645477 70 18409450276210854916 21065198 57 18337673121625260544 21859007 373 17679556988162014980 23402539 116 18343016723009831749 23559900 14 18413387636109095704 3004659 81 18260551096121152300 3298306 158 18341050705396859519 335352 9 18337390435477874020 34934 24 18336542820025402776 3680242 22 18192152603291583962 4093350 32 16844170022646205501 4214541 1 18409167731276052273 5104073 3 18410857667884329833 532947 4 18196938768933214255 559249 180 18335414634546826504 58051976 100 18262241147928856484 59755656 215 18193276291422131397 6138700 20 18266742389788161782 9709674 26 18341338863295164286 9953998 17 18197752515766286250 > 428.14 10.25 4.01 0.82 2.07 2.19 -0.06 -2.09 -1.71 0.22 0.65 0.47 0.48 -0.15 > 886.579 > 248.2 > 2 5 10 $$$$