60343929 -OEChem-04192420193D 43 46 0 1 0 0 0 0 0999 V2000 -4.5716 -1.8975 -1.9149 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 1.8406 -0.9177 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0336 3.0737 1.2923 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 -1.4563 2.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -0.8687 0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 -0.6042 0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -0.7478 0.7477 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 -1.1315 0.6257 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8450 -2.5699 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 -0.1845 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0145 -2.6568 -1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 -0.4240 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9287 1.0118 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -0.8172 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -0.1871 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6063 0.5241 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -0.1622 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 1.0037 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 0.3924 -1.0395 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2365 -0.7461 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9058 1.9456 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 1.7008 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 0.9659 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 1.5653 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 -0.4211 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3260 0.8511 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 -1.1884 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7091 -3.0340 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9709 -3.1666 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 -2.1725 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 -3.7059 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 -0.1354 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 1.2222 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2809 0.3584 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 -0.2522 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 -1.6456 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5105 2.4230 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 1.4542 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -1.4530 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 2.4803 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7622 1.4735 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3427 1.4171 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9887 -0.0122 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 4 14 2 0 0 0 0 5 25 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 13 21 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 60343929 > 0.8 > 6 13 35 52 19 21 26 1 18 46 43 15 40 23 42 14 33 9 51 50 39 8 31 3 38 45 36 22 17 7 24 27 2 11 28 48 5 32 41 10 25 47 34 37 4 12 49 30 44 29 20 16 > 32 1 -0.33 10 -0.14 11 0.23 12 0.1 13 -0.15 14 0.54 15 0.09 16 -0.15 17 0.12 18 0.1 19 0.29 2 -0.33 20 -0.15 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 0.57 3 -0.19 32 0.37 33 0.15 34 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 5 -0.57 6 -0.73 7 -0.55 8 0.44 > 4.4 > 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 1 8 9 10 11 12 rings 6 10 12 13 16 21 22 rings 6 15 17 18 20 23 24 rings 6 2 7 17 18 19 25 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 6 > 0398C67900000006 > 67.7356 > 40.63 > 10 15 13984664767389667382 10670039 82 18341607084625752777 10906281 52 18114196224313306274 11089746 13 18412542111329505112 11796584 16 17846778520759435158 12236239 1 18334856125510461290 13690498 29 17915458513708180543 13761468 95 18264764364428468525 13782708 43 16917062312822607382 13947920 75 18272084972611375513 14848160 23 16200434688987126758 15064981 113 17988073396890176277 15064981 194 18189909776244477861 15183329 4 18259982686974069670 15276724 80 17967247581830008132 15439362 3 17841157654325284031 15788980 27 18272089439292934574 16992828 155 18116993287400944309 17349148 13 12823296822821417119 17627616 140 16343707595079141151 18927931 339 14764363659776116343 19377110 9 9727637219596665414 19489759 90 17704352169473675193 20511986 3 18410564102975022320 20567600 75 16988849375861005804 21033648 29 15502643944907175574 21033650 10 17060065792090756321 21756936 100 18334020493153792779 22393880 68 18059851813368421310 23081809 10 18333446560895382522 23198884 109 18343018904610098693 23402539 116 18407758148884245252 23402655 69 18333731338184803634 23522609 53 18115891666838223876 23559900 14 17560508599087184075 24771293 8 18263641931098537084 2838139 119 18334293150088371309 328310 630 17604158124568520532 3459 83 18259981553087132362 3610482 184 18263945356634564349 392239 28 8142080992036670807 4073 2 17241054309611378714 4169191 19 17677618747305410372 444769 64 18259987037607382514 44880568 143 16989125335683834952 497634 4 17749666411215367111 5104073 3 17604149337118304048 531348 171 18131072627834691055 559249 180 18342171167970518271 57724786 102 16878517833568433924 59755656 520 17385444336638941947 6328613 192 18259991496079049020 633830 44 17894627084450269794 > 513.79 18.34 2.48 1.5 17.7 0.2 -0.15 4.97 -5.42 -4.01 -0.08 -0.63 -0.36 -2.8 > 1092.714 > 289.7 > 2 5 10 $$$$