38614359 -OEChem-05042407323D 43 45 0 0 0 0 0 0 0999 V2000 4.9993 0.6121 2.1208 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8904 2.8380 1.3995 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 -0.1857 0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -1.8064 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -0.5449 -0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 1.8374 -0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 -1.6826 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 -1.3305 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 -0.8966 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 -1.2189 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -2.9023 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -2.5503 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 -3.3360 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 -0.8155 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 0.2098 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6486 0.3261 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 0.9048 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 0.4898 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1425 1.3418 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4286 -0.1686 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 1.4428 -2.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4164 1.8628 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7025 0.3524 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1964 1.3680 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0062 2.0828 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2629 1.7696 2.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 0.0545 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 -0.8535 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 -2.0727 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 -3.5248 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 -2.9548 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 0.3305 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 -4.2857 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 -0.0290 -2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5396 1.7311 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1098 -0.9516 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 1.6764 -3.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3104 -0.0311 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1882 1.7740 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 2.8340 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3323 1.6870 3.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9939 2.8005 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 1.5283 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 17 1 0 0 0 0 6 25 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 38614359 > 1.2 > 1 71 95 98 20 24 84 112 61 29 90 86 113 37 48 55 41 49 87 78 82 31 40 44 106 54 100 38 70 77 58 21 46 97 57 22 94 80 105 15 93 69 85 74 13 52 43 110 63 3 23 16 104 60 36 34 50 76 107 102 89 33 92 103 83 67 109 14 59 45 79 101 2 96 11 68 35 12 39 53 62 111 42 88 66 91 17 25 75 99 9 27 47 108 72 51 81 4 32 30 56 8 6 64 28 18 7 19 10 26 73 5 65 > 38 1 -0.33 10 0.42 11 -0.15 12 -0.15 13 -0.15 14 0.54 15 0.09 16 0.08 17 0.41 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 0.16 26 0.23 27 0.15 3 -0.36 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.55 6 -0.62 7 -0.14 8 0.12 9 -0.15 > 7 > 8 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 16 19 20 22 23 24 rings 6 6 15 17 18 21 25 rings 6 7 8 9 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 024D355700000001 > 85.711 > 40.597 > 10 15 17168148948926458511 10319688 45 17686350063336084355 10319926 262 13767917988809430751 10554248 39 18198893722267035375 10753850 27 10519984846762885527 10883706 89 16445013220549404513 10981352 41 11746940905541995489 11475781 23 17775564252060363928 11963148 33 9655313509454701204 1200032 147 17531824532095885980 12342043 65 13118542023783029274 12390115 104 18335997448988352831 12596602 18 16877662387520150561 12760667 363 10807939254201952711 13885169 86 18187657932969689781 14251764 75 18260272966264666670 14347332 77 11023840456442866282 14565420 104 18040719117608940963 14849402 71 18116998767230236418 15183329 4 16271935887006961367 15238133 3 18336541724971993432 15348495 7 15430044287542441477 15475509 35 13984928599157931576 15519825 34 15141823850461979225 16096371 109 17458617865879810314 18222031 100 9727631708863876999 20691028 202 18411139108849318017 20775438 99 11095007424777143100 21298829 104 18409453578846098709 21421861 104 17241032276740223642 21424621 283 18342735226025222755 21585481 104 15554181289444142097 21774942 28 17846497011449041856 21781055 127 18411141299857158474 23929065 36 18052523663196841435 249057 25 17702668726761602763 270888 7 18335424585917557534 2748736 6 18335135397501472933 2838139 119 18131346389044544603 312425 54 14923943465948631577 3472631 163 18411143566750824934 34797466 226 16558747953288429583 3680242 22 17676199195983207364 3918712 181 18410849971345710665 397830 11 16733562592928544555 44249763 50 17488447736774140198 465052 167 9367343747369316042 5104073 3 17313942069214117114 5372103 7 16127509645216274512 543368 44 18341611496015659973 54583773 228 18341610384147300725 5718773 13 10591776346255198100 59682541 52 15985108487650301788 6712543 237 14707209924847673121 7970288 3 10087639269555860197 > 509.94 21.32 3.12 1.86 15.97 1.62 0.42 -21.71 1.24 1.02 0.9 -3.74 -1.29 -1.5 > 1087.388 > 286.4 > 2 5 10 $$$$