49795154 -OEChem-04252404123D 39 41 0 1 0 0 0 0 0999 V2000 -6.6366 -1.6389 -0.3359 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 2.2458 1.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 0.3895 0.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 2.2542 -0.1257 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 1.0197 1.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6960 0.1962 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 1.2519 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 -0.9851 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 0.6278 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 0.8726 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 -1.7349 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 -0.1220 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -1.3035 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 0.2223 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 2.0236 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 -2.9982 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 0.3399 -2.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 0.3420 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 -0.5260 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9553 -0.2868 -1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6928 -1.1547 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 -1.0352 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 0.4804 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 -1.3231 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 1.5511 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 -0.4570 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 -1.8880 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 2.7058 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9360 -3.7131 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 -3.4878 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -2.7854 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 0.0120 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 1.4334 -2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 -0.0600 -3.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 2.7142 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 0.9145 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -0.6292 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5407 -0.1952 -2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0756 -1.7354 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 5 1 0 0 0 0 2 35 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 26 1 0 0 0 0 4 7 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 M END > 49795154 > 0.6 > 3 50 51 42 49 41 40 54 28 38 17 15 32 12 52 45 11 27 48 14 53 37 24 18 19 13 35 10 31 30 25 56 47 2 22 4 39 34 46 20 44 7 43 36 26 5 21 55 16 33 8 6 29 1 9 23 > 32 1 -0.19 10 -0.2 11 -0.14 12 -0.14 13 -0.15 14 0.05 15 0.08 16 0.14 17 0.14 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.19 24 0.15 25 0.15 26 0.27 27 0.15 28 0.15 3 0.03 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.6 6 -0.14 7 0.01 8 -0.15 9 -0.15 > 3 > 7 1 2 acceptor 1 2 donor 1 3 donor 3 3 4 7 cation 5 3 4 7 10 15 rings 6 14 18 19 20 21 22 rings 6 6 8 9 11 12 13 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7D05200000003 > 46.801 > 35.522 > 10319926 262 14979693086875993303 10498660 4 12829504622880850854 10670039 82 11530758142446896574 10692045 39 10591500359856529164 10730089 43 10303807692261702354 10928967 22 18342738511633545471 11089746 13 14779263112095686556 11128504 68 16443063902597661751 11543360 7 16950287307850928900 11796584 16 18051691041152531054 11991303 11 18048890589459082333 12363563 72 18131065983709843656 12553582 1 17846218830358520356 12596602 18 12751230415653400063 12633257 1 17275382131454838127 12670546 177 17022621974650566415 12892183 10 14117792505551386082 13533116 47 17489023885573512435 13675066 3 14908183014625621761 13955234 65 18128808840646184584 14251751 18 18338508630519283986 14251757 5 17459765893806613763 14251758 9 17632303337586119881 14251764 30 17488760986093207998 14251764 75 9726475048786980050 14341114 176 14261360141121176822 14366163 111 15574711400279750573 14528608 73 14996281435704674087 14576447 43 18261118427020375830 14848178 5 18339071580367476642 14848178 96 11314310516405377822 15142526 21 15764114578755799008 15188451 53 16199853043331086839 15342816 4 18343308029097825172 15537594 2 18411705417124442511 1813 80 18202289108172445749 18222031 100 18202284718905305645 193927 3 17989212555276222757 20028762 73 17346592010887387079 20281475 54 18337393751087176912 20369508 70 18272082808148013112 20388580 30 18335425698304031420 20403669 9 18343864398676195215 20626108 58 17970338218979387970 20645477 70 18201152247408499193 20871999 31 17676209065607186737 21033650 10 16516521084601556357 21065199 12 14333125230885687050 21315764 119 17750787745297141647 21344244 78 16343696651475771851 21521239 73 18262537914097086326 21859007 373 15481291313954809241 2215653 11 18334848442700263711 22393880 68 15574721300158210666 22950370 63 18334584529412355121 23016692 55 18341621412256382965 23522609 53 18120123674166485157 23559900 14 17967522450439764816 239999 70 18131351955717838024 270888 7 8646470939151782794 2838139 119 12973882628157861158 3004659 81 17822005376791730746 341906 21 7853560297617597116 345986 75 17561082484079952315 34797466 226 16515691069629249591 351380 3 18130793355912244655 3737641 26 16557086458301799678 4259306 186 18335700520502585067 44317340 157 12901539118843253601 46194498 28 17096089202914723991 465052 167 18202004347592966863 5104073 3 17846493716908393977 543368 44 14490192748026478255 7808743 9 9438532736175368914 7970288 3 18411978048937914503 960060 61 18186522119950987567 9841814 1 17917708007319138808 > 429.64 13.7 2.28 1.75 11.38 0.58 -0.61 9.47 -5.05 -1.78 0.6 -1.8 -0.54 -0.44 > 938.573 > 236.5 > 2 5 10 $$$$