68750236 -OEChem-04162416283D 57 60 0 0 0 0 0 0 0999 V2000 -3.4252 -2.4339 0.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -2.9508 0.8847 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 -0.7189 0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 -0.6798 -0.2174 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 -1.7523 -1.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 -2.2269 0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9101 -0.5051 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9783 -1.4149 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 0.5621 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1708 0.7701 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2012 1.2733 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3597 1.4821 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4503 2.4734 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 -1.3609 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5960 2.6737 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6432 3.1678 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 -1.1149 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 0.3250 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -2.1013 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 -1.0681 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9896 1.2795 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -0.2276 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 -1.7854 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 -2.2048 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 -0.6003 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 1.9707 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2908 1.4711 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 -2.5562 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3957 2.8538 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1444 2.3540 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6969 3.0454 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4621 -0.2518 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8506 -1.0356 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7701 -2.3193 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4459 -1.7336 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 1.2424 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 0.3478 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1093 1.1097 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7108 2.8755 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5222 3.2177 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8262 4.0968 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 0.1783 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8748 -1.1187 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1688 -1.4753 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3024 0.3339 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 0.7043 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3755 -3.1080 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4914 -2.1283 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -1.1864 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 0.6993 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 1.8281 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6516 0.9368 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 0.0720 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 -3.4947 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0474 3.3917 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1578 2.5029 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3617 3.7327 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 24 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 4 42 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 5 49 1 0 0 0 0 6 20 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 27 30 2 0 0 0 0 27 52 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 68750236 > 1.2 > 1 58 61 78 27 17 18 75 45 10 40 52 73 35 77 70 32 21 31 59 29 62 37 9 53 24 44 49 63 57 6 48 47 4 74 38 55 16 14 42 72 46 50 60 20 15 13 68 43 12 7 51 65 36 28 69 26 34 64 23 41 19 67 8 71 33 76 22 25 30 2 5 54 66 56 11 39 3 > 44 1 -0.57 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 0.69 15 -0.15 16 -0.15 18 0.14 19 0.3 2 -0.57 20 0.43 21 -0.14 22 -0.15 23 0.09 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.66 30 -0.15 31 -0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.37 49 0.37 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.62 7 0.14 8 0.3 9 0.44 > 9.8 > 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 6 10 11 12 13 15 16 rings 6 21 26 27 29 30 31 rings 6 3 7 8 9 10 11 rings 6 6 20 22 23 25 28 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 04190B9C00000001 > 77.5805 > 40.62 > 10280341 67 18335695044308876877 10816530 90 18202274802221432808 11135609 127 18272082782726940606 11181472 205 17631182878885714179 11211813 74 18343302539755217308 11409948 41 15912506619463848292 11411753 3 18266762310390631086 11421887 45 17898278413504120557 11578821 258 18272936011934250577 125118 31 18408042897016354278 12522641 24 18260825940054221074 12539747 72 18264201582042322010 12539765 74 18202004296154145262 12592606 108 9511464420556141884 12838862 33 17603861188263133373 13530399 1 17988371352247817017 13668630 136 10159696876214692383 13782708 43 9727628406155404079 14598715 104 18409162225117072136 14675020 138 16298105372298388970 15289351 153 18201721726667057752 15320295 198 18271246127102535872 15350500 55 18341330076557123452 15604295 49 18411138035260695589 16993089 31 10087643684486640345 16994733 274 18260547826996854370 17686467 74 18335704992608240131 21033648 29 18186803595397625334 21130935 74 17968380052868658083 21585482 111 18411701015621792332 21781055 127 17530693096272039742 23569943 247 9798600782770489012 23576562 1 15697419152897707025 24771293 8 18261108608187041582 25269216 80 17274528936861040471 3918712 181 18341889706390438992 4073 2 17313966125585093715 4093350 32 18131073710435306478 4169191 19 18060424607761171865 4403749 210 18410576210763084427 444735 82 18408327692098100796 4561138 5 18266456504270494234 4625314 4 18272091582893663574 5265222 85 18413390951898084487 5718773 13 9367347046036094226 6289498 60 18259988197359926344 636775 72 18407761439446859709 6691757 9 16153704379575955179 > 606.3 34.32 4.05 1.14 8.7 1.06 0.09 38.79 2.87 2.64 0.58 0.59 0.31 4.19 > 1300.649 > 331.1 > 2 5 10 $$$$