60185240 -OEChem-03282415263D 69 74 0 1 0 0 0 0 0999 V2000 2.2363 2.9913 -2.0249 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6241 1.4553 2.4488 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 3.5244 -2.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 3.0509 -2.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7807 -4.9130 -0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 0.4280 -2.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2559 -3.7809 2.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 1.3927 -1.5703 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 -1.3067 -1.5276 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 -3.4508 0.4514 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 -1.1638 -0.5466 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -0.4255 -1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 0.9392 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 0.2104 -2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -0.7926 -2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -1.6055 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 -2.5386 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 -2.5720 -0.7951 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2998 -1.9367 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -3.1103 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -3.7903 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 -0.5946 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 -1.3849 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 3.7936 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 -3.7525 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5746 -2.0179 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 -3.1849 1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 3.5405 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 4.6822 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7479 -0.4946 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 4.1762 1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 5.3177 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 5.0647 2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 0.8924 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5959 -1.2229 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 5.7443 3.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 -4.9740 2.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8435 1.5511 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5678 -0.5644 1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6916 0.8227 1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 1.5705 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 0.9193 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7236 -0.3305 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 0.5150 -3.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 0.0701 -3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 -1.5842 -3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 -2.6082 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 -4.2522 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -3.9991 -2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 -3.6479 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 -0.4705 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 -4.6550 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 -1.5840 0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -2.1676 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 -5.6746 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9623 2.8482 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 4.8954 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 3.9688 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 6.0061 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2262 1.5139 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5098 -2.3041 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 5.1405 4.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 5.8981 3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 6.7318 3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -5.3128 3.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6212 -5.7762 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1212 -4.7865 3.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9370 2.6316 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2281 -1.1309 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 40 1 0 0 0 0 5 21 1 0 0 0 0 5 55 1 0 0 0 0 6 22 2 0 0 0 0 7 27 1 0 0 0 0 7 37 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 48 1 0 0 0 0 11 22 1 0 0 0 0 11 30 1 0 0 0 0 11 54 1 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 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 29 32 2 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 36 1 0 0 0 0 34 38 1 0 0 0 0 34 60 1 0 0 0 0 35 39 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 40 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 M END > 60185240 > 1 > 1 66 51 11 38 25 22 27 40 37 63 26 47 50 60 71 68 53 49 10 70 21 69 30 23 32 56 52 24 54 57 15 28 64 65 18 44 36 14 20 59 31 3 7 12 46 19 41 39 29 45 8 6 5 43 58 61 48 42 16 34 62 55 33 67 17 35 13 4 9 2 > 53 1 1.45 10 0.03 11 -0.55 12 0.16 13 0.31 14 0.31 15 0.3 16 -0.16 17 -0.33 18 0.48 2 -0.19 20 -0.15 21 0.28 22 0.69 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 0.12 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 0.14 37 0.28 38 -0.15 39 -0.15 4 -0.65 40 0.19 48 0.27 5 -0.68 51 0.15 52 0.15 53 0.15 54 0.37 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 68 0.15 69 0.15 7 -0.36 8 -0.75 9 -0.66 > 8.2 > 15 1 10 cation 1 10 donor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 8 12 13 14 rings 5 10 16 17 19 20 rings 6 19 20 23 25 26 27 rings 6 24 28 29 31 32 33 rings 6 30 34 35 38 39 40 rings 6 9 12 15 16 17 18 rings > 40 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03965A9800000001 > 104.6667 > 76.326 > 10258939 38 16153708687755057734 11028528 32 17979067520205422821 11070050 100 18191876831889010677 11331351 85 18124314909053513398 12788726 201 18194394495275139238 13008946 282 18413386545472421609 14739800 52 18055915635187736047 14955137 171 18264497195339129927 15264996 55 18123729092725759945 15347590 135 17750222626992391626 15475509 84 18192430758126666668 16096371 109 18190737734048704001 21591340 35 18197786693998344536 21796203 349 18189065208747702523 3552219 110 18189905206526160942 376196 1 17556593354171606180 4408954 87 16833184638659824129 4616759 239 17104494707707093554 50150288 127 15801863111124471216 508180 173 18125189210076212988 5252454 2 18192159398093279533 6703917 75 17393069621323124396 79837 15 17326321633729221170 > 770.49 12.49 9.34 3.11 26.69 7.01 -0.24 -2.26 -11.52 -14.92 -6.49 -1.56 1.49 -4.46 > 1679.141 > 426.3 > 2 5 10 $$$$