69223258 -OEChem-04262413243D 45 48 0 0 0 0 0 0 0999 V2000 -3.3457 -1.2668 1.8459 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -1.5054 -0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 -0.7695 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 0.5801 0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 2.2125 0.3841 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -0.4614 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -1.4292 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 0.7483 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4209 -0.7291 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 2.0800 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -2.8524 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -0.8701 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 -0.8491 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3859 -1.4712 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 -1.1310 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -3.5172 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 -2.8134 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 -1.1103 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 -1.2511 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 3.1270 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 3.4559 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 4.3912 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 4.5674 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 3.6080 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 -1.1295 3.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9828 -1.6135 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -3.3952 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -0.7666 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -0.7412 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 -0.8880 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 -4.6015 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2967 -3.3878 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 -1.1905 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 2.9958 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8499 5.2374 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 5.5486 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 4.3068 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 2.6484 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 3.9795 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 -1.2666 3.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 -0.1228 3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 -1.9116 3.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0560 -1.8171 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5362 -2.4600 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8765 -0.6719 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 8 2 0 0 0 0 5 10 1 0 0 0 0 5 21 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 20 2 0 0 0 0 11 16 2 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 18 2 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 69223258 > 0.8 > 4 17 20 19 15 25 24 14 21 5 23 22 10 3 16 6 2 12 1 8 9 7 18 13 11 > 36 1 -0.36 10 0.36 11 -0.11 12 -0.15 13 -0.15 14 -0.18 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.17 22 -0.15 23 -0.15 24 0.14 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.71 5 -0.62 6 -0.05 7 -0.2 8 0.23 9 0.05 > 4 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 3 4 6 7 8 rings 6 3 7 11 14 16 17 rings 6 5 10 20 21 22 23 rings 6 9 12 13 15 18 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0420435A00000004 > 90.8006 > 40.713 > 10165383 225 17178867211185544285 10411042 1 18339072709843869710 1100329 8 18266176137163424821 11578080 2 17487307410182960034 12156800 1 17691082034910731193 12160290 23 17693401956910384696 12422481 6 17695659280431893273 12553582 1 18338531789051846970 12730499 353 17831859423681030399 12788726 201 17902221222305616322 13004483 165 18268692936105604998 13009979 54 17703520985812198475 13134695 92 18408885165414182326 13140716 1 18265896861562981912 13583140 156 18120374513146631655 138480 1 14449092517342174396 13911987 19 18189906494841835406 13965767 371 17558578870402358651 14790565 3 18048899668808975524 14866123 147 17472691430074433882 15042514 8 17978794510788607024 16087824 20 18051126987583335037 17138139 8 16973589068895550957 1813 80 18201168684702210526 18219364 16 17471016251448117657 19591789 44 16897364210087152966 19930381 70 18049159170647687955 20028762 73 16469781717261794191 20101258 96 18266188244817896954 21041028 32 18336559230514860746 21133665 82 15889687019285579566 22033318 11 18057072184725132587 23419403 2 17677907913771293584 23558518 356 17901946340694684738 23559900 14 18265882739336271399 238 59 17760346078939398663 23845131 108 17256256362955561347 3383291 50 16038014457344023239 474 4 17980757456634364301 513202 73 17980778042708974766 59025328 239 17913172508410745535 6004065 56 18194382597398200774 6443956 14 18409157831518502998 70251023 43 18337942485384767391 7164475 11 18266737983515485878 7471813 234 18271794761633995333 81228 2 18119512255300880560 9981440 41 17401469941925540097 > 508.39 7.26 5.84 1.62 0.24 8.62 0.85 -8.75 -0.76 0.94 -0.4 -2.67 -1.07 -1.12 > 1128.712 > 273.4 > 2 5 10 $$$$