70481103 -OEChem-04252401113D 60 62 0 0 0 0 0 0 0999 V2000 3.0416 -2.6079 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 1.0171 -0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 2.2848 -0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 -3.7269 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8272 4.2670 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2671 2.2371 0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0744 -0.0692 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 -0.2730 -0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4324 1.4734 -0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6235 1.7248 -0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 -1.3281 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 -1.3733 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3098 -0.1386 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -2.5628 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -0.0709 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 -1.2776 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 -2.6305 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 -1.4237 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 -0.2411 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 1.0456 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 0.9909 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 -3.7469 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 -0.0318 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -2.4601 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 0.9100 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 -3.6921 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9762 1.4157 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7901 0.5295 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8986 2.8529 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0367 1.3742 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4179 2.9060 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9002 2.6254 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 1.9318 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 -4.7209 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5571 0.8008 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8999 -0.5205 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9020 -0.5441 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1656 -2.4861 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 -1.1867 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 1.4983 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 1.5332 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 -4.6119 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 1.9128 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5644 1.9453 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9956 -0.0530 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 -0.1123 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8113 0.9742 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4025 2.3218 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -3.3606 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5319 3.3923 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5140 3.3892 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 2.2205 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2760 0.7711 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2986 0.7647 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8218 2.4067 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8382 2.4350 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6921 3.2447 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7353 3.2232 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7996 4.2722 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7954 3.0535 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 49 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 52 1 0 0 0 0 4 17 2 0 0 0 0 5 31 1 0 0 0 0 5 59 1 0 0 0 0 6 32 1 0 0 0 0 6 60 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 35 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 8 39 1 0 0 0 0 9 27 1 0 0 0 0 9 29 1 0 0 0 0 9 47 1 0 0 0 0 10 28 1 0 0 0 0 10 30 1 0 0 0 0 10 48 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 16 24 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 33 1 0 0 0 0 22 26 2 0 0 0 0 22 34 1 0 0 0 0 23 27 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 28 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 70481103 > 1.2 > 1 9 11 10 12 7 4 2 6 5 8 3 > 44 1 -0.53 10 -0.9 11 0.09 12 0.09 13 0.09 14 0.09 15 0.4 16 0.1 17 0.4 18 0.08 19 0.1 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.37 24 -0.15 25 0.37 26 -0.15 27 0.27 28 0.27 29 0.27 3 -0.53 30 0.27 31 0.28 32 0.28 33 0.15 34 0.15 35 0.4 38 0.15 39 0.4 4 -0.57 42 0.15 47 0.36 48 0.36 49 0.45 5 -0.68 52 0.45 59 0.4 6 -0.68 60 0.4 7 -0.87 8 -0.87 9 -0.9 > 12 > 19 1 1 donor 1 10 cation 1 10 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 11 12 13 14 15 17 rings 6 11 14 16 22 24 26 rings 6 12 13 18 19 20 21 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 186 > 043374CF00000001 > 90.5852 > 96.476 > 10165383 225 18410009919387890805 10411042 1 17546165667810191882 11135609 187 18339361860659874169 11315181 36 17632304531349573594 12838862 33 18338502093183576361 13248334 5 17906734701318882899 14394314 77 18261107513366175224 14790565 3 18192436500645290206 15152005 290 18410855460787557917 15483637 11 17400078570808413661 15890870 6 18411418372419180529 16087824 20 18409730621601526693 19315958 150 18411704244455510527 20609170 114 17676777552944214697 20642791 178 18042978738008880767 20721686 146 18342459227237472476 21267235 1 18120939661785853978 21298829 104 18411418380818964245 21362267 313 18409724081589616712 23523787 8 16128363849660553247 23523788 1 12757431597199431289 23559900 14 18271521022183444096 24771293 8 18335419059122965949 335352 9 18338793541243231710 57527295 17 18271791459052947959 6327066 14 18411981335120002951 9980921 7 18186513312065132821 > 603.41 28.83 4.84 0.59 31.25 1.07 0 -48.56 -0.32 -8.7 -0.05 -0.01 0.02 -0.01 > 1283.366 > 333.6 > 2 5 10 $$$$