53316306 -OEChem-04182421483D 55 57 0 1 0 0 0 0 0999 V2000 -0.0199 4.0486 0.4873 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2784 0.6447 -0.1794 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 2.3405 -0.1499 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7270 1.5705 1.7092 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 -1.1210 0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -0.0099 2.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -1.8992 0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -0.9038 -1.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 -2.0984 -1.8232 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 -0.3527 -0.8306 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5986 -1.6588 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -0.9205 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -1.5965 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -2.4831 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 1.1679 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -1.5312 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -2.2928 2.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 -0.6162 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 1.8335 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 1.8965 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 -1.8807 -3.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 -1.9206 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 -0.2585 1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 3.2276 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4281 3.2904 -1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 -1.0372 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 0.6247 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0738 0.2355 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -2.5300 -3.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 3.9561 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2233 1.1794 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1707 -0.9047 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 -0.6663 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -3.4533 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 -2.7121 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 -1.7906 3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 -2.2449 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4217 -3.3585 2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -2.8157 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 1.2711 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 1.3928 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 -0.8073 -3.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 -2.3041 -3.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 -2.9110 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 0.0568 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 -1.3605 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 1.6136 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 3.8576 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -2.1185 -3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 -3.6112 -3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 -2.3602 -4.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 5.0427 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2227 -1.3829 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3748 0.1674 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9232 -1.3576 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 18 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 29 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 30 2 0 0 0 0 25 30 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 31 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 53316306 > 1 > 17 35 56 4 65 58 51 40 31 57 60 67 48 38 59 50 44 45 1 8 30 27 3 22 62 32 26 33 15 46 37 25 2 16 54 7 20 52 42 29 13 21 55 34 28 64 14 39 10 41 12 53 36 61 9 63 11 43 47 19 18 23 49 6 66 24 5 > 40 1 -0.18 10 0.53 11 -0.04 12 -0.12 13 0.55 14 0.51 15 -0.14 16 -0.14 17 0.14 18 0.71 19 -0.15 2 -0.34 20 -0.15 21 0.37 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.14 3 -0.34 30 -0.15 31 1.16 32 0.28 39 0.4 4 -0.34 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.43 52 0.15 6 -0.57 7 -0.52 8 -0.7 9 -0.82 > 8.4 > 6 1 6 acceptor 1 9 donor 4 7 8 9 13 cation 6 15 19 20 24 25 30 rings 6 16 22 23 26 27 28 rings 6 7 8 10 11 12 13 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AD200000011 > 82.7365 > 30.447 > 10165383 225 17418100939695067150 10369192 42 17775291598540264688 10670039 82 18187656786751413916 10675989 125 17109291829040954733 11221954 11 18125151632885159164 11578080 2 17773891792133028353 12107698 1 18337105675136232594 12788726 201 18113890568148597273 13383661 66 16053466370878539412 133893 2 16700050410031783838 13402501 40 18335700576316204425 14279260 333 18261101951968856114 14468879 13 18270108024707717278 14787075 74 17968372446491450195 14840074 17 18270965759757680989 17980427 23 18130525093283240739 20600515 1 17968676998475018319 21033648 144 18201431506688760110 21716022 299 16327072345107360814 21864079 5 18263347136710069762 23559900 14 17830161420628735146 26353 1 16404729631617023478 3493558 16 16518514744438812372 392239 28 17967817192639031531 44802255 64 18059849606889446630 46194498 28 18130517327513520614 469060 322 17981027923737288626 5081480 168 17057265258512399364 57527293 21 18202000989641146095 57527585 21 17702372949976540081 58260988 393 17530965769937588457 59444896 2 16328243324749062855 7288768 16 17822561716690048880 9981440 41 18188755159458391755 > 611.91 10.46 4.41 2.61 7.21 4.58 -2.33 3.38 3.91 -1.75 -0.81 0.17 -2.29 3.36 > 1298.927 > 343.5 > 2 5 10 $$$$