4668748 -OEChem-05062422533D 52 54 0 0 0 0 0 0 0999 V2000 -3.8188 -0.8896 -1.7901 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.8675 0.7839 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 -0.8938 2.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 0.5989 0.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -0.5256 -1.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 -1.2983 1.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 0.6164 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -0.5423 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 0.6991 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 1.6875 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 -1.1250 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -1.1046 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 -0.9300 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -1.2267 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4078 0.6151 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 1.6035 2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -1.1979 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 0.5809 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 -0.6169 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2188 -0.8962 -1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 -0.8157 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 0.5578 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 -2.2428 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 1.7469 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 1.7078 -1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 2.8896 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 2.8694 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 1.5685 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 0.4888 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6255 -1.5055 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -0.4669 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6904 -0.1470 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6665 1.6183 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6156 1.6144 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 2.6727 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 0.0581 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -1.3706 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 1.5369 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6716 -0.2250 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9200 0.4586 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 1.9353 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8192 0.5908 2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 2.2654 3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 -0.8294 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 -0.6753 -3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 -2.6158 2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 -1.7261 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 -3.1058 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6043 1.7773 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7197 1.7166 -2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 3.7922 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3334 3.7579 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 36 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 8 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 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 4668748 > 0.8 > 10 61 80 11 57 67 60 3 49 15 41 68 19 28 43 29 32 13 40 48 39 8 6 36 64 42 27 62 71 63 5 16 12 38 26 85 22 20 83 70 50 23 56 59 65 34 21 7 78 66 69 33 46 54 2 73 25 47 44 76 1 81 31 18 14 55 30 75 4 24 52 84 77 72 53 37 35 74 17 86 9 82 58 45 51 79 > 33 1 -0.2 10 0.27 11 0.12 12 0.09 13 0.1 14 -0.15 17 0.54 18 0.09 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 0.1 23 0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 36 0.37 37 0.15 4 -0.81 44 0.15 45 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 6 -0.48 7 0.27 8 0.3 9 0.27 > 7.4 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 11 12 13 14 20 21 rings 6 18 22 24 25 26 27 rings 7 1 6 11 13 18 19 22 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00473D4C0000000A > 90.8046 > 35.538 > 10 15 16732703839781882284 10319926 262 17821732715198759066 10554248 39 16486982774258229444 10577160 183 16486690256825668542 10670039 82 16343706508320142458 10763959 59 18201720683021906272 12422481 6 16153980240866703842 12633257 1 17313105267386549502 12895837 130 18201721705045002181 13690498 29 16127228177974982087 14068700 675 17534067642922621835 14251751 18 9151170969761652384 14556957 393 15051738611391448729 14739800 52 18338505336084131240 14904525 67 18335983186051362068 14950920 106 17095530650702293237 14951699 99 18187647951418259560 15183329 4 17132397211879325606 15326921 28 16589686995097976165 16993427 108 15577282162362709897 17780758 139 16008750204056339085 18643901 69 10591756581095269745 18927931 339 13045942391491837839 19377110 9 15213023756621054662 19438510 23 18269277876718733177 19958102 18 11023816271788153516 20281389 69 18202562882667842454 21033648 144 17703790348706353599 21033648 29 18335708221442159443 21307412 95 11383244386032409277 21756936 100 18407761438840055503 22288116 15 14261348076848413764 2303208 19 8646768885490908698 23522609 53 16009618814247911454 23559900 14 17971211239011122734 25122255 55 7925910396061123200 2838139 119 17561367275225335800 3610482 184 14261088587492617987 3663271 9 16588024641296797648 392239 28 16515406265615008860 445580 182 16878228580326899965 474113 269 13551487981837720793 484985 159 11097857398315030309 5104073 3 17458627769995266915 7918774 8 10881398712627535032 999808 66 12324238352488532560 > 532.82 19.13 2.51 2.24 39.6 1.69 0.84 14.3 -0.9 -2.25 0.18 -1.87 -0.39 2.3 > 1116.42 > 302.6 > 2 5 10 $$$$