69346100 -OEChem-04202401033D 41 43 0 1 0 0 0 0 0999 V2000 5.8486 0.5443 -0.8299 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 0.0191 -2.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 1.9451 -0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 -0.5824 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4902 0.0912 -0.8325 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 -0.9119 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 1.2585 0.3383 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2836 -0.4119 0.5563 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8030 -0.5421 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 0.2104 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 0.5874 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -1.7934 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 -0.7854 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 0.4658 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 -1.9151 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -0.0406 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 0.4903 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9191 0.2211 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 1.6050 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8403 1.2646 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3621 -1.0825 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2044 1.0044 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7261 -1.3428 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6474 -0.2993 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 -1.4034 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 0.2459 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 -0.3854 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 1.2307 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 1.5722 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 -2.6833 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 1.3678 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 -2.8959 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7256 -0.8711 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1044 0.4839 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 -1.8852 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 2.6300 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5233 2.2899 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6740 -1.9204 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9219 1.8166 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 -2.3578 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7094 -0.5021 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 35 1 0 0 0 0 7 16 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 69346100 > 0.8 > 1 87 43 70 62 22 81 30 47 53 104 41 55 17 84 21 52 80 88 60 95 100 51 36 3 24 15 38 65 94 61 76 4 34 71 45 50 6 96 14 25 90 32 105 83 93 9 2 48 108 109 89 26 74 20 54 102 49 98 31 78 64 99 5 13 106 27 44 73 39 69 68 23 29 77 42 12 111 40 63 107 57 75 56 110 59 33 19 35 79 85 58 28 16 72 8 46 11 37 67 10 103 18 97 91 7 82 86 101 92 66 > 36 1 1.33 11 -0.15 12 -0.15 13 0.1 14 -0.15 15 -0.15 16 0.56 17 0.09 18 0.05 19 0.08 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.42 34 0.42 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 5 -0.98 6 -0.58 7 -0.57 8 0.25 9 -0.14 > 5 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 3 6 7 16 cation 5 4 7 16 17 19 rings 6 18 20 21 22 23 24 rings 6 9 11 12 13 14 15 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0422233400000001 > 54.7379 > 40.613 > 10299344 5 18410575076078425571 10319688 140 16772965683575115358 10595046 47 18337108969370393313 10968037 39 18410292511145431303 11315181 36 18410575085934502225 11524674 6 15841548592165493295 11719270 70 18411131412125901746 12166972 35 18260548939415236325 12236239 1 18333447629962301051 125118 31 16950562147456829805 12516196 113 18202842154142071473 12730499 353 17489587857629410550 12916748 109 17275102821489661344 13533116 47 16515955974664090520 13685833 64 11527948945987302046 14123256 10 18411982463846880775 14251764 18 18113334215074745545 14347424 109 8502370014941690606 14429380 56 17749666389038391509 14933364 13 18412544301973536577 15131766 46 16517107326832089622 15183329 4 18410294700845860769 15352257 5 15626223533020781109 15840311 113 18113335341812573892 18335252 98 18335145297844513835 18681886 176 18342450482926351665 20157964 124 16588023503088051978 20281389 69 17676482843606922701 21095086 128 15554444107283086327 21150785 3 18409452496223585492 21267235 1 18343022229468654083 21344244 181 16845585209880637862 21344244 246 17559692633766325718 21344244 78 17677872593094921112 220451 1 18343019970036521947 221357 26 17561084692157677552 22224240 67 16660362597545511866 2297311 6 17489591147605767537 23035841 295 13398629455067935741 23081809 10 18187644674426381929 23522609 53 18196960836333419049 23559900 14 18339355366389897249 3004659 81 18409165527957725697 34797466 226 16988841700897132280 3545911 37 18342454837580175387 4073 2 18113904866501303691 4325135 7 18408604764511481591 4340502 62 16153426130056172282 445580 37 18202570545043038177 5104073 3 18129092317108881579 5486654 2 18412545414196317763 5758199 1 18334858307812972331 59755656 215 17989209226434358966 59755656 520 17458620138276634483 > 465.21 22.69 1.58 1.02 11.06 0.12 -0.08 -2.37 -3.67 0.23 -0.01 -2.12 -0.09 -0.68 > 997.167 > 259.1 > 2 5 10 $$$$