70778391 -OEChem-04262402533D 51 53 0 0 0 0 0 0 0999 V2000 -2.0450 -2.0040 -0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -0.1542 0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8165 1.2672 -0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 -3.1282 0.6995 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 0.7488 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 0.2403 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 0.9552 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 1.1403 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 1.8308 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 0.3982 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0264 2.0884 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 -1.4836 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 1.0219 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 -2.3481 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 1.5694 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 -2.5314 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 -3.8072 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 2.8922 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 0.7524 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -3.4544 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -3.2311 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 3.3981 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9429 1.2581 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 2.5810 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 1.7277 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 0.2022 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 -0.7809 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 0.0067 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 1.4253 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 2.1254 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 0.6977 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 1.8945 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5583 2.8498 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 1.1332 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -0.3858 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4871 2.1428 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8232 3.1094 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7723 1.6425 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 0.3004 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 1.8312 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -2.0577 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 -4.4814 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 3.5377 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 -0.2803 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 -3.8226 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -2.2484 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -3.5634 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -3.9562 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 4.4279 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 0.6218 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 2.9747 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 70778391 > 0.8 > 1 7 81 96 86 31 101 75 51 73 102 89 41 12 72 103 77 48 63 69 59 10 98 83 93 55 38 74 8 23 91 42 9 70 61 53 97 104 18 90 57 84 5 36 3 19 82 39 87 62 80 28 68 33 46 6 58 79 16 50 4 21 44 52 67 20 85 11 45 30 64 76 65 15 24 40 14 92 95 25 56 26 78 47 100 60 54 34 66 29 99 17 32 27 2 13 43 94 37 22 35 49 71 88 > 30 1 -0.57 10 0.3 11 0.27 12 0.71 13 0.14 14 -0.24 15 -0.14 16 -0.15 17 -0.3 18 -0.15 19 -0.15 2 -0.66 20 -0.15 21 0.26 22 -0.15 23 -0.15 24 -0.15 3 -0.81 4 0.05 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 0.3 50 0.15 51 0.15 8 0.27 9 0.27 > 7.2 > 6 1 1 acceptor 1 3 cation 1 4 cation 5 4 14 16 17 20 rings 6 15 18 19 22 23 24 rings 6 3 5 6 7 8 9 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0437FE1700000001 > 51.3273 > 30.447 > 10411042 1 17619349805783201094 10675989 125 18343304734663477680 1100329 8 18339079290150452858 11370993 70 18340764957318235036 12160290 23 17693406698337910951 12549972 3 17534365352870151537 12592029 89 18409168779273874938 12730499 353 18410301285410442505 12788726 201 17692231346499739098 13004483 165 17257651647606103914 13140716 1 18410575106501983834 133893 2 17975658802278926551 138480 1 17979356361399426598 13955234 65 18337957762366674571 14955137 171 17191263753948728971 15230672 131 18335146436622322524 15664445 248 17695917630946375303 167882 2 18339359664997707607 17913733 40 18341348746589938793 1813 80 17482836666939878519 18785283 64 18335420114840647974 20197701 30 18411699932313659112 20554085 129 17916566718270298312 21033648 29 18268141131682553176 21120745 212 17038122064929894956 21731228 192 18336550533269428752 22182313 1 17677611956808829229 23558518 356 18192431003055723814 23559900 14 18193272984618793851 23728640 28 17980479285136825090 25147074 1 18130208386452716327 283562 15 18052248789753312151 3298306 158 18409454669761847828 3411729 13 18337108964843434297 38695281 34 18272368659258821406 474 4 18342739598180487144 5265222 85 18262532506380047044 532947 4 18339364054839360718 5385378 56 18339084791544506409 58260988 114 16300628905923167978 59755656 215 18336552607570139853 6371380 46 18412830196936221268 79837 15 18190182471516972139 81228 2 17618211153996299369 9709674 26 17983021347614347014 9981440 41 18339640173649280555 > 473.1 9.92 5.19 1.24 5.34 4.32 0.22 -13.22 0.42 -4.71 0.48 0.54 0.7 0.94 > 993.675 > 267.4 > 2 5 10 $$$$