54706016 -OEChem-04262401373D 57 60 0 1 0 0 0 0 0999 V2000 0.0487 -0.3862 -1.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 -0.6803 2.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 -2.6655 0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 -0.2473 3.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4959 2.0699 1.7016 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 1.5171 2.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 0.5073 -2.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 2.7673 0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 3.5353 -0.8321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 -1.5345 -0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 3.0525 -0.9931 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 -1.4160 0.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0256 -1.7173 0.3162 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1586 -1.5203 -0.6533 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5042 -0.3587 1.2851 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6884 -1.1995 -0.8248 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4356 -1.9983 -0.2898 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0421 -0.5236 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -0.3812 2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 1.0503 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 -0.7281 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 0.2398 -1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 0.4465 1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 1.3386 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -3.0180 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 0.4376 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1988 -0.7070 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -2.9137 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0604 -1.3368 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 1.5898 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 2.7477 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 0.4422 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 1.5904 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 -2.3999 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 -2.5904 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 -2.3904 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 -1.8208 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 -3.8679 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 -3.4522 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 -2.5762 -2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -0.5598 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 0.0340 2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 -3.5177 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 -1.5877 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6029 -3.6228 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 -3.0300 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 -3.2279 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 -0.2775 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 -1.8300 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9996 -1.7447 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 2.9326 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 1.3814 2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 0.4376 -2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 2.4804 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 2.3680 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 3.9922 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 3.4369 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 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 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 54706016 > 0.8 > 1 33 36 6 8 21 44 38 3 32 34 14 7 29 31 4 25 2 27 10 24 35 20 47 13 5 23 22 45 43 18 9 30 17 16 15 26 40 42 37 11 19 46 39 12 28 41 > 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings > 33 > 1 > 5 > 0 > 0 > 0 > 1 > 168 > 0342BF6000000001 > 115.9898 > 91.496 > 10498660 4 18334286587061708836 10863032 1 18339075999687987327 11578080 2 18117583771639378885 11640471 11 16081357566386770883 12553582 1 15985381187861231095 12714826 92 17775560919002432703 12788726 201 18114174251186591593 13009979 54 17201655341955460974 13224815 77 18335138700220378318 13583140 156 17754195101482278147 14787075 74 17532645948385195995 14955137 171 17908998934766672851 15324884 4 17763745785830083282 15664445 248 18193262208192699433 17349148 13 16950847006667341726 18981168 100 17023478447095858426 19930381 70 18193837273953489901 20429585 67 18265058101399125795 20775530 9 11597990069802217276 21857420 4 15828846208638459910 22182313 1 17845917611179844825 22393880 68 18341337708581984078 22907989 373 18130227056195607517 23227448 37 18338233739806722093 23419403 2 16812096499443170857 23557571 272 17459206233502527483 23559900 14 18265596711288136035 238 59 18411979165855310102 3380486 77 15821208936294689714 460360 51 18340206267988403482 46194498 28 18058740216346142956 469060 322 18265064710878936979 57527295 17 17970077660340921370 57527585 21 17752515245246362149 > 616.34 8.93 3.37 2.21 2.17 1.12 0.99 0.37 -4.82 -1.12 -0.73 -0.2 0.21 0.78 > 1366.239 > 321.5 > 2 5 10 $$$$