73265251 -OEChem-04242420363D 73 75 0 1 0 0 0 0 0999 V2000 6.0801 -0.1367 3.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0740 0.7023 -0.8224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 0.4419 -0.2956 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4682 1.3867 0.3813 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1090 1.0681 0.1935 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8615 2.7871 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 2.5861 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 0.4549 -1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8984 1.3076 -0.1367 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1023 0.6038 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 -0.9976 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -0.1250 -2.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 0.5910 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -0.0979 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7722 2.3371 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 0.1859 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0479 -0.0899 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6648 -1.4767 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 -0.3026 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2030 -1.5498 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4912 -0.7207 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -0.6703 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 -1.2154 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7255 -2.9759 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7909 -0.6461 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9439 0.0003 1.8794 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9896 -0.6395 -0.3399 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1462 -0.6478 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 -2.1608 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 1.1690 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.8116 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 3.4297 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 3.2895 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 3.0311 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 3.0943 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 1.4800 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 -0.1061 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 1.5708 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 -1.0213 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -1.5651 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 -1.5668 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 -1.1972 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -0.0316 -3.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 1.6303 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 0.1323 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1791 -0.5503 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 -0.7395 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 2.0890 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7589 2.4397 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 3.3428 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 0.2073 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4266 0.3280 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4057 0.5379 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3097 -1.8693 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2704 -2.1553 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 -0.3410 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5451 -1.1823 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 -0.1676 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 -1.7014 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4300 -3.3900 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8184 -3.0029 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3283 -3.6307 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3870 -0.8929 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8800 -0.7573 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5907 0.4104 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9043 1.0723 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8227 -1.1945 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0566 -0.1103 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 -1.6775 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -2.5245 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 -2.6003 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 0.2931 3.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9346 1.0598 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 72 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 3 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 3 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 73265251 > 1 > 1 40 32 25 5 26 14 36 41 39 31 18 13 34 19 27 30 12 38 42 16 24 11 33 22 35 6 23 17 2 9 37 29 8 20 3 10 7 28 21 4 15 > 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 6 > 0 > 0 > 2 > 0 > 1 > 1 > 045DF06300000001 > 81.2699 > 50.915 > 10 15 16487258768539937763 106641 1 17846216678421694666 11135609 99 18263085569112946143 11456790 92 15769776810599809930 12035758 1 17561081432329941669 12082328 90 15285357311229916339 12166972 35 17822296816630671109 12236239 1 17967535627964093580 13540713 4 13408232671520084461 13673619 4 18113335332536759357 14068700 675 17967533467390147141 14849402 71 15266767931988689547 15183329 4 16950005820195083671 15188451 53 18187363238125462681 15198563 99 12829758584039686063 15301273 46 17846781780623262169 15706992 2 13614244836305270563 18335252 98 18272655636721634326 20105231 36 17561091285212026190 21033648 29 16915639412286472016 21130935 74 18200600172544724142 21150785 3 16950567696496267583 21267235 1 18411706491361618781 21637258 2 17749103392220208797 21792934 111 18131349709656047777 23081809 10 16588591902864705740 23522609 53 16734978639277898348 23559900 14 18411698777469025496 23569943 247 17760373193522632594 23576562 1 11819576882337438499 2747138 104 18201721743208538977 2838139 119 11887668446916453235 3092352 35 18260547807163063082 3178227 256 17060622200281535843 3383291 50 18409449215602671603 3633792 109 17312824892264676341 397830 11 18130781278480084585 474113 269 12108047974389921544 5104073 3 17702949102131213690 5219985 9 17894349990909796349 5718773 13 18338801217246562175 5758199 1 14045744820530583135 59682541 35 17561084726670376679 59682541 52 15357700803237924398 59755656 520 14476953480559929868 9953998 17 16917349256210485991 > 585.07 25.13 2.34 1.9 17.87 0.39 -0.2 -18.66 -10.67 4.18 -0.06 -3.41 -0.24 1.08 > 1198.39 > 339 > 2 5 10 $$$$