60186969 -OEChem-04262416233D 82 87 0 1 0 0 0 0 0999 V2000 4.7962 -3.4508 -0.6739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 3.1870 1.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7624 3.8855 -0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 -4.7049 1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 -3.9838 -2.9892 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5119 3.7519 -0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -2.3555 0.3124 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.4698 1.4748 0.9363 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 -0.5128 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 2.7530 -0.2639 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 4.3204 -1.3677 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 0.1394 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -1.3441 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 0.2423 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 1.0882 1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 0.5057 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -2.3198 0.2906 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4055 -0.8940 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 1.1392 2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 0.6087 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 1.3671 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -3.6826 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7884 0.8591 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 -3.0872 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 2.7691 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 2.5363 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9009 1.6758 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 -3.9159 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 3.5985 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 3.0577 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -3.8411 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 -4.2058 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 3.2631 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -4.4212 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -4.0563 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 -4.3464 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4309 3.1252 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8699 4.0153 -1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0309 3.2701 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6338 2.4659 1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 4.4729 -2.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 -4.7665 2.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 -3.6837 -3.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -1.5076 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 -1.4853 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 2.1101 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 0.7943 2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 -0.2140 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 1.4786 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -2.7673 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 1.8678 2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 0.1762 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 -0.3763 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 0.9501 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4765 -1.1438 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 -3.8267 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -4.4967 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 -2.4778 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -4.0136 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 3.2223 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8552 1.1932 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 4.6764 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 -3.9145 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 2.7445 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 -3.6194 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 -4.2506 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 -4.5142 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7566 4.0742 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0322 2.6547 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3636 2.7127 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 1.5393 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6873 2.2062 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 3.1271 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 3.6168 -3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8002 5.0936 -3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 5.0669 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7372 -5.5750 3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0936 -3.7985 3.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 -5.0024 3.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 -2.6896 -3.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 -4.4665 -3.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 -3.6633 -4.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 63 1 0 0 0 0 2 26 2 0 0 0 0 3 30 1 0 0 0 0 3 39 1 0 0 0 0 4 34 1 0 0 0 0 4 42 1 0 0 0 0 5 35 1 0 0 0 0 5 43 1 0 0 0 0 6 11 1 0 0 0 0 6 37 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 9 18 1 0 0 0 0 9 23 1 0 0 0 0 9 55 1 0 0 0 0 10 26 1 0 0 0 0 10 33 1 0 0 0 0 10 64 1 0 0 0 0 11 38 2 0 0 0 0 12 13 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 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 29 2 0 0 0 0 25 60 1 0 0 0 0 27 30 2 0 0 0 0 27 61 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 35 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 36 67 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 M END > 60186969 > 1.2 > 1 89 11 22 73 66 27 62 46 21 3 31 63 71 69 65 20 60 51 77 58 8 82 7 79 83 13 76 19 28 56 84 4 67 72 9 18 81 40 14 74 24 80 70 42 88 30 37 39 61 23 59 2 78 5 44 32 75 87 43 33 49 45 48 10 36 64 86 25 52 29 17 6 68 35 54 41 38 53 34 15 55 12 57 26 47 50 16 85 > 49 1 -0.68 10 -0.49 11 -0.41 12 0.18 13 0.27 14 -0.18 17 0.45 18 -0.33 19 0.3 2 -0.57 20 0.3 22 0.41 23 -0.15 24 0.28 25 -0.15 26 0.69 27 -0.15 28 -0.14 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.06 34 0.08 35 0.08 36 -0.15 37 -0.04 38 0.11 39 0.28 4 -0.36 40 0.18 41 0.18 42 0.28 43 0.28 5 -0.36 55 0.27 6 -0.02 60 0.15 61 0.15 62 0.15 63 0.4 64 0.37 65 0.15 66 0.15 67 0.15 7 -0.81 8 -0.66 9 0.03 > 10.6 > 17 1 1 acceptor 1 1 donor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 cation 1 9 donor 5 6 11 33 37 38 rings 5 9 14 18 21 23 rings 6 21 23 25 27 29 30 rings 6 28 31 32 34 35 36 rings 6 7 12 13 14 17 18 rings 6 8 12 15 16 19 20 rings > 43 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396615900000001 > 137.4316 > 86.45 > 10462674 296 17335055045883511431 10985338 1 17906144297442772247 11621639 254 17688884442143662788 11991303 11 18411417319344902893 12440605 4 18410015468174603186 12608794 3 17825920690617260922 12741549 16 17390788130780744915 12788726 201 18121489426600568578 1361 2 18050847719490852753 13726171 33 16301996603387917711 14289585 56 17699279177368808142 14294032 229 18264218070221115920 15198563 99 18049442835715069109 15276724 80 18268720569867126410 15324884 4 17826548550448025552 15439362 3 18338797811168827916 15444296 9 17699312137274378494 15483637 11 18337674221104564378 15484559 13 17907015080028614654 19319366 153 18055900014312721569 21133410 171 15516709615775018363 21641784 216 17831033677363130916 21772528 278 18409725158444915749 22121540 332 17387414528543024604 3103668 31 18194687196330795816 3388396 114 17110743704412952228 5080951 261 17845658174334399010 5309563 4 17114097764374291547 6677587 24 17682081453974279277 > 824.8 14.61 10.01 2.34 13.99 3.9 1.32 -22.47 2.51 -14.06 2.77 -3.75 1.76 1.63 > 1790.229 > 451.2 > 2 5 10 $$$$