54014964 -OEChem-03292406363D 42 44 0 0 0 0 0 0 0999 V2000 4.4131 1.2196 1.1576 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 -0.0568 -0.9973 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4288 -1.9060 1.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -0.6245 -0.4396 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0657 -1.0823 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4052 -0.8725 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2630 0.2086 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1898 -2.1719 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 0.7296 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 1.0161 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6647 0.2156 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 2.0443 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 0.0604 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 -0.8503 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 2.3308 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 0.4804 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 0.4318 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 2.8448 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 0.9848 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 -0.0360 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -1.8934 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6666 -1.0776 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0561 -1.9955 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2214 -1.4743 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4783 -1.8434 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0039 -0.1310 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2518 -0.4558 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1153 0.5713 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 0.9610 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3948 -2.5917 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6405 -2.9097 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -0.8116 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1622 2.4921 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 3.0009 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -0.4038 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 3.8722 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 1.8493 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4176 0.6769 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2269 -2.6159 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7271 -1.1704 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -2.7991 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9069 -2.7507 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 42 1 0 0 0 0 4 14 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 19 2 3 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 54014964 > 0.8 > 2 9 73 65 66 70 119 88 83 116 59 51 5 159 34 123 28 89 42 139 146 76 86 35 57 52 115 104 4 69 145 111 127 99 130 85 47 36 114 79 135 97 164 143 7 101 54 40 95 162 152 25 163 20 64 21 75 49 96 30 121 48 81 31 24 105 43 17 84 1 155 128 27 110 45 18 46 112 74 53 60 23 77 62 167 19 22 147 98 32 56 158 117 153 78 137 160 33 165 58 13 80 38 109 14 15 16 148 118 10 134 92 67 93 39 61 87 94 71 12 132 72 50 154 44 138 91 26 55 8 126 150 144 102 129 166 29 11 157 122 3 63 151 82 106 37 100 68 161 6 133 124 120 149 41 90 156 103 131 125 108 113 142 136 140 141 107 > 32 1 -0.08 10 0.03 11 -0.15 12 -0.15 13 0.04 14 0.23 15 -0.15 16 -0.18 17 0.33 18 -0.15 19 -0.11 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.68 32 0.15 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 41 0.15 42 0.4 7 0.28 8 0.28 9 0.08 > 7 > 7 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 5 1 4 13 14 17 rings 6 13 14 20 21 22 23 rings 6 9 10 11 12 15 18 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 033833F400000002 > 58.7223 > 35.593 > 10411042 1 18408886265796832573 11409948 41 14924487656423486088 11524674 6 15985095323359152212 12166972 35 17967533471801256604 13073987 5 17916580939434437968 13668630 136 18113615677198300391 13673619 4 18343580746151221441 13685833 64 18343580725087243854 13885169 127 18410572847856010597 14123256 34 18333732442592655475 14178184 131 18271524325309934703 14251764 18 17489585670963172348 14341114 176 17917986154012790164 14344974 52 9151170940725542243 14556957 393 15430324568275645407 14729087 3 11024110949820937391 15350500 55 12463303471184555315 15419008 91 18116409557878533133 15510794 2 18409442597041276007 15510800 12 18041290945481289803 155225 1 11167951256296697755 16992779 147 16485266564897349128 17134984 74 18040712542356908674 1754911 235 10953734526695708611 17844677 252 18202000989651578496 1818759 1 17822016428317589955 18335252 98 18413388752868781168 18608769 82 18412259545178114326 18643901 69 17748827428393414295 20281389 69 10519988166503378318 20721686 124 11242238650651101648 20771845 65 18335143137360393733 21130935 74 18268144250677479866 21150785 3 15791732996701024102 21267235 1 18410856563966652357 21623969 137 17632294545692983446 21792934 111 18273207600244145177 22288116 15 12829498082247163241 23559900 14 18200578229883993088 246663 6 18040718082753579915 3178227 256 17846499248620561462 3383291 50 18334294297150945843 4073 2 18410855430997197498 4214541 1 18058442119962430184 5104073 3 17988635238847406456 59682541 35 18343297102357886200 59682541 52 13984654858836948176 636775 8 18335990808894917630 9995097 26 18113341937431406910 999808 66 18413107264849004119 > 460.46 26.5 2.46 0.95 23.74 0.45 -0.1 -24.3 -6.74 2.27 -0.14 0.05 -0.12 2.51 > 968.348 > 260.3 > 2 5 10 $$$$