70013093 -OEChem-04242415293D 44 47 0 0 0 0 0 0 0999 V2000 -2.0957 -2.2924 0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2293 2.6408 0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 1.7001 1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -0.3270 0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -2.4570 -0.2208 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 0.1038 -0.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1059 1.7778 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 -1.7641 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -2.4450 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7135 0.4349 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -0.2342 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 0.3298 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 -1.7085 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -3.8370 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 1.4038 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 0.2070 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 0.6344 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -4.5335 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 2.1451 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 0.9481 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -3.8029 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 1.9172 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 0.6666 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 1.8948 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5765 -0.0067 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 2.4026 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8288 0.5862 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3737 3.6152 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 1.4084 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 -4.3891 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 1.5880 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 -0.5378 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -5.6123 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1954 2.8803 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6273 0.7677 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 -4.2937 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 -0.7876 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0509 2.4892 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4208 -0.9664 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3203 3.3569 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6694 0.1019 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3471 4.0956 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6148 4.4010 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 3.1513 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 21 2 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 6 37 1 0 0 0 0 7 26 2 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 70013093 > 0.8 > 1 9 6 3 7 8 5 2 4 10 > 41 1 -0.57 10 0.1 11 0.03 12 -0.05 13 0.47 14 -0.15 15 -0.15 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.16 22 0.08 23 0.12 24 -0.15 25 -0.15 26 0.16 27 0.16 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.3 40 0.15 41 0.15 5 -0.62 6 -0.55 7 -0.62 8 0.41 9 0.09 > 5 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 donor 1 7 acceptor 6 10 15 16 19 20 22 rings 6 4 8 9 11 12 13 rings 6 5 8 9 14 18 21 rings 6 7 23 24 25 26 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042C50A500000001 > 108.6564 > 55.851 > 10050765 1 18410012151943326707 10411042 1 17618503177714525426 10595046 47 18343298129525268365 10906281 52 18336273400536686393 11135609 187 18411979174393211881 12107183 9 18334846230997672546 12293681 160 17989492947699882952 12788726 201 17759233382232269658 12977781 61 17750537142419397947 13140716 1 18409169874786701130 13248334 5 18265895748866408266 13540713 4 18263666050516624131 13631057 29 18200305663217736263 13911987 19 18339929311090636233 14068700 675 17769935671623363266 14117953 113 18335421266483370828 14294032 229 18198067082596372411 14767858 380 18271231825108866429 14790565 3 18266461090646504388 14849402 71 18265897947794367650 15439362 3 18411421700913093198 15927050 60 18341611546474839998 167882 2 18339082592421023874 17844677 252 18124036728959815949 17980427 23 17531810289040262614 19319366 153 18343292648508987815 19427546 62 18409166610331695178 20157964 124 18409728418303408833 20505436 4 17968655047239865392 20554085 129 17988064678433197040 20612939 158 18268147561864727307 20642791 105 18121218946265284114 20715895 44 18409729577807760064 21033648 144 17968086573299352221 21033648 29 17168987778041653447 21049683 118 18124006144212527960 22149856 69 18265918920915538739 22950370 63 9439407942740504801 23559900 14 18268146466010452235 23569917 315 18412826889010297190 3004659 81 18057320587857739239 335352 9 18411139105076596862 3411729 13 18334853887822230211 3633792 109 18343589517181048728 4073 2 18335704932367785459 45377200 153 15840974703600146101 474 4 18409448059585802067 513532 50 18201163148436319854 57527295 17 16342885169556612088 59755656 215 18339646633691342142 6058803 2 17913768324350200771 6327066 14 18336265760011490868 67856867 119 18269551633581079875 6898599 12 17976546332060250836 77188 2 17690000033822928878 9981440 41 18337113465832407251 > 538.69 15.83 4.98 0.9 15.31 5.13 0 -20.62 -2.37 -6.05 -0.86 -0.35 -0.35 -0.99 > 1191.767 > 283.7 > 2 5 10 $$$$