56444288 -OEChem-05042415483D 52 54 0 0 0 0 0 0 0999 V2000 2.4247 2.0963 -1.6935 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1729 2.4131 0.8075 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5306 0.8370 2.2624 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4530 1.0546 0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8339 0.6159 0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 -0.7816 0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6331 -0.4097 0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 1.1189 -0.6875 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -0.1588 -0.4429 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9097 -1.3228 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5835 -2.1270 1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6813 -2.2304 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3811 -0.8847 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9851 -0.0824 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 0.4747 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 -0.0318 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 0.8399 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7418 1.8528 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3559 2.2181 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 2.7246 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 0.3123 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 -0.9731 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 0.0084 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 0.8806 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -0.6445 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 -2.2705 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 1.1689 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6246 -1.6136 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 -3.2396 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 -2.9111 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1680 1.0656 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 -2.5580 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6430 -1.4896 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2875 -2.9565 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8180 -1.6692 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6737 -2.6583 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3897 -3.0666 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5678 -0.2483 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6625 -0.3119 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0521 -1.7485 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 -1.3934 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 -1.1080 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 2.3242 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 2.9362 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 3.7982 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 1.9825 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 -2.5450 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 1.5147 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4845 -1.4122 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 -4.2503 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2216 -3.6679 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9022 0.6421 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 14 2 0 0 0 0 5 25 1 0 0 0 0 5 31 1 0 0 0 0 6 21 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 41 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 46 1 0 0 0 0 9 23 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 56444288 > 1 > 8 66 54 41 35 112 68 61 83 23 69 37 117 49 94 82 77 123 36 26 125 38 33 67 32 106 124 24 91 98 47 102 126 34 39 114 120 79 50 44 97 52 43 110 101 62 12 100 104 17 105 111 2 42 29 118 121 58 63 119 55 75 18 56 113 128 73 95 88 103 109 25 122 81 71 31 127 19 46 89 59 30 92 1 70 6 107 115 57 99 96 51 53 72 21 74 84 45 60 3 20 108 65 15 64 76 22 28 78 7 48 90 5 85 93 27 10 9 86 40 116 80 14 4 16 87 13 11 > 39 1 -0.08 10 0.06 14 0.57 15 0.12 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.54 22 0.05 23 0.17 24 0.44 25 0.08 26 -0.15 27 -0.11 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.96 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.57 7 -0.55 8 -0.49 9 -0.57 > 9 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 4 10 11 12 13 hydrophobe 5 1 9 23 24 27 rings 6 15 16 17 18 19 20 rings 6 22 25 26 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 035D458000000008 > 96.8279 > 45.671 > 10 15 16773798108482022493 10939801 23 18201435934757597846 11135926 11 17822008697687829899 11386260 185 15864363483431219950 11411753 29 16270824238034495140 13073987 5 18201158758695289216 13533116 47 18335427884431582357 13692114 37 18113900472560161370 13782708 43 18186810153717357717 13835254 42 18341334375783281880 14251757 52 9871747975308599895 14400156 188 18267582400626855914 14537116 161 9223231862877919050 15064981 113 13768192922941196811 15183329 4 17022908917157561576 15419008 91 18187910768888777677 1577012 14 18260845773421721173 1754908 1 18060702797278110683 1768 124 18411982434183653846 18335252 114 11314027989262309134 18335252 98 18342458148941802008 20028762 73 18336270045919613678 20105231 36 18059582335522837510 2026 5 18261111829872332531 20567600 234 18272645754191933096 21130935 74 18341897325034368698 21197605 99 18413392012501753910 21792934 111 18413387644983990417 22149856 69 18201173065552729233 23522609 53 18052857795100516969 23569943 247 17683805411103065994 23576562 1 8357672064586830395 249057 25 18335999601046764165 3383291 50 18114186345693893139 34797466 226 17346602972054914572 3663271 9 18059860532167700945 397830 11 18412257303600831412 42767 46 17967532341771177090 5104073 3 18272377421082029384 5718773 13 18335706031420249807 5758199 1 12607402183391102941 58083652 198 16415184682133822161 6438161 24 17603583040873356705 9689198 14 10303809891464052573 9937071 3 18261117392207902435 > 594.72 29.34 3.09 1.23 26.39 0.87 0.14 14.81 8.43 -1.94 -0.37 -1.74 -0.15 1.25 > 1265.145 > 335.4 > 2 5 10 $$$$