4826565 -OEChem-05221308513D 42 44 0 0 0 0 0 0 0999 V2000 1.0906 -0.1986 0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3108 0.8002 0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -0.5709 0.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 -2.1176 -0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 -0.3618 0.3479 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -2.2943 -0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -2.2034 -0.2305 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -0.6132 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 0.3367 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 -1.4673 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 0.7156 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 -1.1045 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 -0.9922 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.1907 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 -0.9633 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6047 0.0381 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5137 2.1807 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -0.9564 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9354 0.2307 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9142 1.5782 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0106 -0.3198 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8941 2.3589 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9895 2.3913 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0858 0.4933 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0752 1.8488 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3062 -2.5067 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 1.4090 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6103 -1.6618 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 2.2238 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 0.4104 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 0.8585 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7884 2.5504 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4302 2.7644 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 0.6196 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 2.0317 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0220 -1.3748 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0882 3.4100 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9977 1.7699 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6623 2.0031 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9847 3.4455 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9315 0.0709 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9130 2.4815 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 18 2 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 15 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 4826565 > 0.8 > 1 103 96 39 55 123 94 47 26 72 126 115 136 106 132 142 125 25 105 30 108 133 46 137 78 24 76 121 119 141 127 146 118 120 10 21 130 134 101 43 69 35 144 74 97 128 37 91 13 104 86 107 114 23 58 11 42 64 83 98 9 87 57 54 22 62 85 56 73 110 50 135 89 60 138 28 102 67 14 111 131 65 109 49 2 82 48 112 100 80 44 129 59 27 81 52 45 3 143 122 95 15 29 53 145 66 5 61 117 99 17 6 116 51 16 71 18 113 12 77 68 4 124 70 88 20 93 75 79 33 41 34 139 63 90 7 31 92 8 19 40 32 84 36 38 140 > 34 1 -0.28 10 -0.15 11 -0.15 12 0.43 13 -0.15 14 -0.15 15 0.54 16 0.34 17 0.28 18 0.57 19 0.08 2 -0.36 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 34 0.37 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.49 6 -0.34 7 -0.34 8 0.05 9 0.08 > 8 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 6 7 12 15 rings 6 19 20 21 23 24 25 rings 6 8 9 10 11 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0049A5C500000001 > 67.7234 > 35.53 > 10 15 18040997357994729176 10280341 67 17914606410157745664 10411042 1 17835805193458078678 10595046 47 18200591390143244675 10669705 176 18202285809574109831 10835480 77 18409168809692262131 11315181 36 18343302553621106321 11409948 41 15984279435542383468 11607047 141 17459178591931469178 11719270 70 17988920020474843566 11991303 11 16630514164260918973 12166972 35 11815887968817469219 125118 31 18334297565494028156 12838862 33 18200865262896297848 13248334 5 18194120707626146290 13383665 225 18115609079839251076 13530399 1 17896045520173057604 13668630 136 11600004340717105347 13673619 4 10735876171001089875 14178184 131 10881700013285203969 14251757 52 18334574646761191960 14347424 109 18114455670429409370 14556957 393 16128384787499572641 14729087 3 18187363216898630485 14931854 50 17703798011376623896 15183329 4 18130506353781979817 15461852 350 17917428770025605719 1577012 14 18413102888119268718 16989713 51 17488171794454747591 17093844 174 17675928707875614619 17134984 74 13110967513907347548 1768 4 18412273822635642681 1818759 1 7925637717810593688 18335252 114 18060702788993974736 20157964 124 18272373044821636254 2026 5 11311514476176099132 20281389 69 18041559148713038901 21095123 293 17894918468734541716 21130971 5 13829550109031887197 21150785 3 16487252171280150051 21298829 104 18411423886592829081 21792934 111 18343293766234031192 22224240 67 17894066307718651675 22288116 15 17560508600020919319 23569943 247 10806565960090174260 23576562 1 17345743243502484141 246663 6 11024108758775615281 24771293 8 18408044005055263117 3103668 31 16413489350672342359 3178227 256 12829490355221032880 33532 11 9583518715690181172 3711267 37 18263095439006288892 395649 100 18261389014672560427 4073 2 18260833717242994299 4169191 19 18413393124829230897 5104073 3 15141545664633436539 5283384 27 18261106362235643501 5470011 282 12463567400723762416 5718773 13 9439411216059472252 5758199 1 18040154007065072587 6327066 14 18413389851647471910 636775 72 18333731283094884973 999808 66 10735870695455662501 > 476.07 29.21 2.43 0.74 7.06 0.47 0.04 23.85 4.95 -1.44 0.27 0.33 0.11 -0.19 > 1022.356 > 262.1 > 2 5 10 $$$$