16746295 -OEChem-04232421053D 54 58 0 1 0 0 0 0 0999 V2000 -0.9759 -1.0017 -2.5321 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 1.2709 2.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9359 -0.3659 1.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -0.1437 0.6992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 2.1557 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1947 1.3985 -0.9777 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7551 -0.0001 -0.5174 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0522 3.4955 0.0947 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0368 1.0843 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 4.3311 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 2.1976 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -0.1963 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 3.5386 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 4.2880 1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 -1.4429 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 -0.6935 -1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3128 0.1213 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 -1.9711 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 -0.8728 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 -0.0580 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 -0.5551 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -2.7485 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 -1.6832 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -0.7396 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 -3.2383 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5631 -2.1730 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4737 -2.9505 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7758 -1.6749 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 0.0339 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0117 -1.4062 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3932 2.3554 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1929 1.2663 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 -0.7406 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 3.3172 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 5.0885 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 4.8746 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 1.6913 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 4.0993 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 4.4229 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 3.7853 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 5.2801 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.1308 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -1.3388 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 0.5018 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 -1.2558 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 0.1859 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 -2.9853 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 -1.0802 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 -3.8448 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 -1.9493 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3759 -3.3322 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5571 -2.4537 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4272 0.8696 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9927 -1.8411 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 9 2 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 37 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 16746295 > 0.8 > 1 21 22 14 30 26 17 27 28 13 25 19 20 31 16 18 24 12 23 7 9 11 15 4 29 10 6 2 3 8 5 > 41 1 -0.19 10 0.14 11 -0.29 12 -0.14 13 -0.29 15 0.44 16 0.19 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.05 22 -0.15 23 -0.15 24 -0.05 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.28 30 -0.01 37 0.15 38 0.15 4 -0.66 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.06 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.14 7 0.44 9 0.57 > 4.8 > 7 1 2 acceptor 1 3 acceptor 5 3 24 28 29 30 rings 5 4 5 6 7 9 rings 6 12 16 17 19 20 21 rings 6 18 22 23 25 26 27 rings 6 5 6 8 10 11 13 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 00FF873700000001 > 73.9703 > 35.596 > 10554248 39 18343012325453385767 10764073 3 15765293942810608118 11399939 17 17488451052336731559 11954058 11 18412266146679933623 11991303 11 17250057917719728116 12107183 9 18270127791049339465 12160290 23 17401734477688586340 12166972 35 18343867710470189539 12293681 160 12324255944157677782 12516196 113 18336267847101930378 12633257 1 16518479555666599001 12788726 201 17755294574602592960 13533116 47 18337112371311597859 13673619 4 17967535645006877951 13726171 33 13262672583489634167 13911987 19 17605301548179885166 14068700 675 18341896255808909251 14251764 30 18337672984397524430 14739800 52 17702379753109584161 14955137 171 18343025458287561238 15420108 30 17689980659568218544 16992787 43 18335991973559035564 17980427 26 17913758694591223756 1813 80 18338803316826037678 20505436 4 17699292371233748893 21033648 29 17344606164011795355 21049683 271 18334864930884612276 21344244 78 18130497591690026217 23559900 14 18041569143271060259 249057 25 17918001586067408739 249057 3 18335422302102757761 283562 15 17971196920191206562 3380486 145 17626908003842207836 4144715 1 18260552251704836113 437815 12 18335421219032533951 4409770 3 17615971010782306468 4516262 110 18125147492996271525 469060 322 17972892362831102850 5219985 9 18335708187320057714 59444896 2 17689485599962677140 6823239 73 16298678277706075995 9962374 69 18340484569348688407 > 593.39 12.85 4.89 1.78 19.98 5.67 0.39 -14.5 -3.44 -7.94 1.05 -0.45 0.69 0.76 > 1312.016 > 321.2 > 2 5 10 $$$$