56589220 -OEChem-05082418083D 89 92 0 1 0 0 0 0 0999 V2000 1.1891 -3.2902 1.1891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 -1.7138 0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 2.5875 -1.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 -1.7936 -1.5477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 2.2260 1.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 0.3552 -0.7624 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 1.9635 -0.9600 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 -1.0126 0.6248 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0985 0.3288 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -2.0657 1.7612 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8796 -0.8576 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 1.4629 0.1741 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5161 -3.1755 0.6706 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7546 -1.8872 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -4.3823 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 1.5189 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -1.5507 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 1.4847 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 -2.3966 2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 0.4527 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 -4.3414 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2023 -4.3687 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -5.6806 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 0.8388 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5710 1.1518 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 1.9331 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 2.3532 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0512 0.3207 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7578 1.6074 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 2.1798 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9167 -0.8572 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6219 0.4273 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0900 -0.4014 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9066 3.3700 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 2.3138 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0621 4.6556 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 -2.2201 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 3.6371 1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 4.8267 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8951 0.2612 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 0.6077 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -1.7140 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 2.3977 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 -3.2039 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 -1.7963 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 2.2171 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 0.5405 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -3.1184 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -1.5199 2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -2.9178 3.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 1.2079 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 -0.4779 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 -4.3520 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 -3.4676 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -5.2235 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 -4.2386 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3814 -3.5883 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 -5.3189 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 -5.7263 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 -5.7728 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 -6.5619 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 0.0832 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 0.8334 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 0.5106 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1931 -0.0602 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6301 0.9518 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3753 2.3181 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3954 2.1368 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 3.0933 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2207 2.8495 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 1.6939 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 -1.5686 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2917 -1.3899 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4910 0.7944 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0486 -0.2097 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7806 0.1942 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6486 -1.2749 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 3.1620 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 3.5336 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 1.4315 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0108 4.6278 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 5.5173 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -2.2855 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 -3.2204 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 -1.5401 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 3.6543 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 3.7315 2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 4.9217 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 5.7526 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 37 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 26 2 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 71 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 19 1 0 0 0 0 10 42 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 18 26 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 30 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 64 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 31 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 32 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 31 33 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 33 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 36 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 38 1 0 0 0 0 35 80 1 0 0 0 0 36 39 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 38 39 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 M END > 56589220 > 1.2 > 7 82 45 95 131 25 75 137 59 49 34 76 67 149 37 93 138 26 44 110 129 9 125 80 28 78 103 83 61 94 118 70 107 148 69 29 141 151 113 152 104 60 39 31 40 2 100 35 146 139 132 24 111 72 79 92 55 56 136 91 5 27 96 22 74 90 85 123 52 51 71 147 144 99 41 8 38 73 63 13 42 119 153 20 112 19 126 30 135 54 16 140 105 1 77 46 21 106 84 65 133 81 89 4 145 12 121 58 98 87 66 114 127 97 3 122 109 6 115 142 11 18 117 102 134 48 32 68 17 130 108 64 43 124 101 47 36 15 53 62 23 88 50 116 86 57 33 143 14 150 128 10 120 > 28 1 -0.56 10 0.28 11 -0.03 12 0.06 13 0.42 14 -0.29 16 0.57 17 0.66 18 0.06 2 -0.43 20 0.3 24 0.14 26 0.57 27 0.3 3 -0.57 30 -0.28 34 0.14 35 -0.29 37 0.28 38 0.14 4 -0.57 45 0.15 5 -0.57 6 -0.47 7 -0.73 71 0.37 8 0.2 80 0.15 > 14.2 > 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 4 15 21 22 23 hydrophobe 6 1 8 10 11 13 14 rings 6 25 28 29 31 32 33 rings 6 30 34 35 36 38 39 rings 6 6 8 9 11 12 16 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 035F7BA400000007 > 81.7391 > 50.768 > 10169797 241 17968665917359214179 10675989 125 18412262865429920572 10721379 63 18342182128917104782 11135926 11 18338786897229407997 11136131 41 18261945332188681291 11227688 84 17321846153438056363 11578080 2 17416661691912250770 11621639 148 18268702828486504282 12788726 201 17760352689205654312 131258 43 17842570539858269350 13692114 37 18337101380084436850 14004853 49 18198334246625554162 14394314 77 18341618131925664617 14790565 3 18195522816709826804 14955137 171 17907854007410799782 16114785 44 17838048569922076272 18681886 176 17908131092920455979 19319366 153 18342169011933631973 20775438 99 18334008389678379539 21033648 29 18125714836965130304 22149856 69 18188791495889849529 23522609 53 17845671282928521321 24771750 20 18335711542126950758 4258327 124 17752216242725504988 4340502 62 18411135870349388661 44317340 157 18337111160189563629 550186 72 15961179111953101580 6004065 56 18265896865858169930 6036956 94 16893426356126859893 6669772 16 18409730689850745084 > 763.29 15.34 7.27 1.58 37.27 4.57 0.49 -10.9 -0.93 -14.61 0.74 -0.25 0.29 0.61 > 1591.028 > 427.8 > 2 5 10 $$$$