40430695 -OEChem-05062401323D 62 66 0 1 0 0 0 0 0999 V2000 3.3034 1.1321 -1.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -2.3482 1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 3.5379 -0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 2.6156 -2.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 0.2384 1.7048 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 0.0340 0.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6933 1.1920 2.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 0.7929 1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 1.5392 3.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 1.2735 3.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 -0.3077 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -0.9671 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 0.5532 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -1.5208 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 0.1708 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 -1.8949 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -1.0392 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 1.8188 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -0.7678 -1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 -2.0770 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 2.1229 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6204 -3.1059 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 -1.3886 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 -1.6784 -2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 -2.9876 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 -2.7884 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 2.6569 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 3.2702 -2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -3.4524 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 -2.5978 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5656 -3.7618 -2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 4.4302 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 5.3051 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 0.9791 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 2.1040 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 0.7710 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 0.0666 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 1.6491 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 2.5801 3.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 0.8983 4.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 0.5001 3.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 2.1722 3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9753 0.0897 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 -2.2372 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9718 -3.8073 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 -0.7324 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 -1.5135 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -3.8402 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -3.2746 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 4.0826 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 2.9943 -2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 3.6485 -2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 -4.3923 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9237 -2.8758 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 -4.5522 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 -4.2209 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1540 -3.2685 -3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 5.0524 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 3.8472 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 4.6926 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 5.8750 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 6.0035 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 49 1 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 20 44 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 22 45 1 0 0 0 0 23 30 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 31 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 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 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 40430695 > 1 > 1 4 6 3 5 7 2 > 36 1 -0.28 11 -0.14 12 -0.14 14 0.08 15 0.14 18 -0.09 19 -0.15 2 -0.53 20 -0.15 21 -0.04 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 0.81 28 0.18 29 -0.15 3 -0.43 30 -0.15 31 0.14 32 0.28 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.81 53 0.15 54 0.15 6 0.56 7 0.27 8 0.27 > 7 > 9 1 1 acceptor 1 2 donor 1 4 acceptor 1 5 cation 5 1 13 15 18 21 rings 5 5 7 8 9 10 rings 6 11 13 14 15 16 17 rings 6 12 19 20 24 25 26 rings 6 16 17 22 23 29 30 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0268EC6700000001 > 94.5296 > 45.795 > 10721379 63 18051962916887729167 11115154 58 18053345956734536319 11578080 2 18127945612164568664 11763715 3 17845936341691023882 12156800 1 17178497470325189201 12422481 6 17397582738551037425 12553582 1 18114758023263393730 12633046 712 17202198500994845014 12788726 201 18121478186333466535 13009979 54 18201721755930455858 13140716 1 17900009267689519304 133893 2 18115317781712845910 13636023 20 18050544516200946798 13911987 19 17608666233985678020 13965767 371 17549873980958602929 14844126 61 17393865277369348834 14856354 85 17464579362634927282 15842332 3 18270135585602799202 19319366 153 17469373452106317289 20028762 73 17690838961342504861 20505436 4 17693708930934079560 20600515 1 16271360945790381187 20775438 99 17110939258916436655 23419403 2 17411852406460957505 23559900 14 17976506685280698519 238 59 17535462948229927879 255183 313 17618207421917743146 3380486 145 18191022292869572256 4017518 198 17263839183667717030 57527293 21 15554153887241900750 57527295 17 17023726932271143147 57527358 35 16772138997250161652 6438718 38 17829612751599146336 70251023 43 18187076243752247502 > 650.67 7.31 6.15 2.94 3.39 4.69 1.43 -8.57 -1.68 -1.98 -1.42 -2.76 1.26 -5.48 > 1441.644 > 352.3 > 2 5 10 $$$$