171488 -OEChem-09042105203D 45 47 0 0 0 0 0 0 0999 V2000 -0.1138 0.2563 -0.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 2.5503 -0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6361 0.1477 -0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 -2.1961 0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2812 2.5210 -0.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -3.3529 0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 1.8407 0.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 -0.1767 -0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 -1.0219 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 0.1792 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -0.9116 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 1.3714 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 -1.0408 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -0.7157 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 -2.2641 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 -2.1276 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 0.1533 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 1.3569 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 0.4821 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 -1.7273 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 0.6670 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 -0.3452 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 -1.5424 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 3.2789 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2649 0.3157 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 2.8846 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9466 -0.5826 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -3.0373 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 1.2804 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -2.6652 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -2.3329 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 -2.9522 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 2.3165 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 2.6894 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 3.5608 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 4.1900 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0158 -0.5170 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3474 0.3273 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9676 1.2634 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 3.1763 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 2.5701 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 3.7493 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8239 -1.6557 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6358 -0.0172 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0035 -0.3783 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 15 2 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 23 2 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 31 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 171488 > 0.8 > 1 6 7 4 8 3 5 9 2 > 33 1 -0.16 10 0.08 11 0.05 12 0.08 13 0.08 14 0.03 15 0.47 16 -0.14 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.28 25 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.45 33 0.45 4 -0.53 5 -0.53 6 -0.57 7 -0.36 8 -0.36 9 0.09 > 5 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 9 10 11 15 16 rings 6 14 19 20 21 22 23 rings 6 9 10 12 13 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 00029DE000000001 > 124.3888 > 55.864 > 10 15 18187651322677066554 10319926 262 18337938066053175122 10411042 1 17976541929787791987 10498660 4 18336541616885901237 1100329 8 18337677524583313265 11112241 14 16125540496367428200 11405975 8 18335415803479700434 11578080 2 16772087349941120514 11595378 159 17531515508492258144 12107183 9 17613709324523456130 12166972 35 17821732749621931316 12236239 1 17240204326434415366 12390115 104 18198636440756634697 12403259 415 18335983082269565229 12596602 18 16660653989533065456 12788726 201 18200590281087089297 12838862 33 18336249164642649565 13140716 1 18263933309377723587 13402501 40 18342173367051497248 13533116 47 17458616775253483738 14341114 176 18409167714829081372 14787075 74 18342451565268789453 14790565 3 18268718221158539713 15042514 8 18190185766474695939 15196674 1 18410855507436118638 15961568 22 18115307916469035956 16087824 20 18409727358591563063 17844677 252 18409172142628984200 20510252 161 18412826850433524137 20645477 56 18407760326311637494 21033648 29 18338785745930499353 21065198 57 18410292528077783454 21236236 1 18341612668056980671 21267235 1 18408611352690659015 21279426 13 18196373615445331398 21315763 129 18410853287539549734 21315764 268 18333444344338862596 21623110 236 18340775922232897073 22122407 14 16486983928886884411 221357 26 18201440238388512140 23227448 37 18340203097874810118 23402539 116 18413384358632181303 23557571 272 18412550928918267974 23559900 14 18270116808443760950 283562 15 18339079260227749401 3004659 81 18408603674075234272 335352 9 18410292527375741606 350125 39 18410857668485208972 3545911 37 18411700972122934614 392239 28 18411143515216498329 4073 2 18114184198605636714 4214541 1 18410009927608189934 5104073 3 18117281354887423755 59755656 215 18411984624906845750 59755656 520 17022620883613400978 9709674 26 18342181046711862414 9981440 41 18187931634019041835 > 508.69 14.43 3.25 0.78 8.65 1.1 0.08 2.1 2.03 -0.89 0.06 0.05 0.08 0.55 > 1112.826 > 276.5 > 2 5 10 $$$$