60191469 -OEChem-03282417193D 54 57 0 1 0 0 0 0 0999 V2000 2.0707 2.7656 -2.9534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 0.2631 -2.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 0.9257 2.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 -3.5298 -1.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 0.8003 0.5787 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -1.6457 -0.5152 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 0.5117 0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 0.7243 -0.8400 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8580 1.2832 -1.5253 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2356 1.1874 -0.4318 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4227 0.3760 0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3027 -0.7693 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 -1.1239 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 2.7336 -1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 0.5984 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 1.0427 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 0.0006 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 -1.9390 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -3.0125 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 1.1156 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4191 -0.6031 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 1.4868 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1957 1.7020 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 0.5847 1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 -3.3477 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 -3.8806 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 1.7497 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 1.2706 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 0.6929 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 2.1937 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 0.6260 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 -0.9547 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 -1.1093 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 3.3706 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 3.1355 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -0.7390 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 0.8812 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 -1.5634 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6719 0.6912 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3657 1.8760 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7029 -1.1686 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2349 -1.2827 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 0.7050 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9847 2.4019 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2286 2.0640 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 2.5539 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 0.9138 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9400 0.3153 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 3.6935 -3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -3.9675 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -4.9408 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 2.5351 3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8437 2.0762 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 0.8488 3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 49 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 25 1 0 0 0 0 18 38 1 0 0 0 0 19 26 1 0 0 0 0 20 23 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 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 60191469 > 0.8 > 1 17 27 23 31 19 15 11 16 22 14 3 4 13 28 24 10 20 18 7 21 2 5 26 8 9 29 30 25 6 12 > 26 1 -0.68 10 0.06 11 0.44 12 0.3 13 -0.03 14 0.28 15 0.57 16 0.57 17 0.3 18 -0.15 19 0.62 2 -0.57 22 0.06 25 -0.15 26 -0.14 3 -0.57 37 0.37 38 0.15 4 -0.57 49 0.4 5 -0.66 50 0.15 51 0.15 6 -0.47 7 -0.73 8 0.3 > 7.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 5 17 20 21 23 24 rings 6 6 13 18 19 25 26 rings 8 5 6 8 9 10 11 12 13 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 039672ED00000001 > 69.7855 > 50.752 > 11578080 2 17841171144733541320 11582403 64 16916778647517758872 12035758 1 18338789036418702450 12422481 6 18263062367356462434 12633257 1 17531248370543844665 12778500 126 17767714693016740345 12788726 201 16037166729593673806 13533116 47 18199191699040398241 13583140 156 18060697291478027529 14178342 30 18340199795541026279 14955137 171 17530958086468000960 15775530 1 17469292874187505804 16945 1 18058432228283073566 17980427 23 18116983593062696020 17980427 26 17631429251379681276 20739085 24 18261394386436197720 21033648 29 18120340328948314336 21120745 212 16834055468858741054 22149856 69 18267047054421978203 22182313 1 17971181543870339117 23419403 2 18052523397018644926 23559900 14 18189909617161908645 25147074 1 17535466260061312412 25222932 49 17345452947543292567 2748010 2 17971459711611293061 2838139 119 16486965245668902984 394222 165 15841258355175909978 427121 178 18342736338273864666 4340502 62 18343864442010658955 474 4 17988350585268089361 57527573 199 17917432076739532440 6287921 2 18043838513911868191 6823239 73 17823720585166840555 9981440 41 14901092500841097920 > 517.23 8.25 3.84 2.44 9.91 4.37 0.1 -5.93 5.41 -2.45 -1.34 -2.27 -1.68 1.17 > 1108.567 > 283.6 > 2 5 10 $$$$