69688982 -OEChem-05102418243D 56 59 0 0 0 0 0 0 0999 V2000 5.4658 -1.8249 1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5106 0.3494 -0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5763 -2.4996 -1.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 0.0942 -0.5722 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 -0.5471 0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 1.4078 -1.3053 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 2.7281 -2.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 -0.9527 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8668 -2.1684 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 -1.1626 -1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 -1.0094 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3564 -2.3256 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0449 -1.3761 -1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7012 0.3972 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 1.3189 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 0.6949 1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7822 2.5386 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 1.9145 2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 0.3304 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5494 2.8365 1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 -0.3232 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 0.7718 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 1.6025 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -1.1772 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 0.9961 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 -0.9610 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 0.1268 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 -2.9461 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0559 1.1663 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 -2.0875 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 -3.0910 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 -2.0538 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -0.3379 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -1.9539 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 -0.9912 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9280 -1.4678 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 -3.2110 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1698 -1.6046 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6604 -0.4949 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5747 -2.5949 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 0.7649 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5132 1.1816 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 -0.0055 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 3.2632 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 2.1466 3.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8766 3.7875 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -2.0338 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 1.8323 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 3.2381 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 3.2780 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 -3.5350 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 -2.6162 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 -3.5763 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 1.2443 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 0.7151 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6228 2.1709 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 28 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 40 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 19 2 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 69688982 > 0.8 > 1 77 66 36 80 103 74 21 28 97 85 31 42 19 25 96 93 38 68 78 61 29 98 104 73 94 58 102 46 83 86 82 37 76 16 64 20 87 47 7 71 62 65 30 59 79 44 101 9 26 45 32 39 51 89 43 3 69 52 91 50 72 2 12 13 60 75 92 100 10 48 84 88 56 17 99 57 49 34 54 53 90 23 4 11 6 18 8 35 40 63 33 14 24 27 41 105 55 22 95 67 81 70 15 5 > 37 1 -0.36 11 0.37 12 0.27 13 0.27 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.72 2 -0.36 20 -0.15 21 0.31 23 0.41 24 -0.15 25 -0.15 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.9 4 -0.87 40 0.36 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.62 50 0.4 6 -0.62 7 -0.9 8 0.14 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 7 donor 4 4 5 6 19 cation 6 14 15 16 17 18 20 rings 6 21 22 24 25 26 27 rings 6 3 8 9 10 12 13 rings 6 5 6 19 21 22 23 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 04275E9600000001 > 119.558 > 55.857 > 10291535 26 16916793938155506873 10906281 52 17749968755891219372 11315181 36 18261672670468277375 11545043 162 17775565338228257930 12107183 9 18191309269066587881 12107698 1 18059572550827174553 12166972 35 18337950194297097705 12236239 1 18412823577747760570 12422481 6 18265053535790705606 12596602 18 18273213097622247778 12616971 3 17967828136200227764 12788726 201 18200321043279338775 13073987 5 18412262848260906402 13583140 156 16558741291725698839 14068700 675 18058159700282312381 14118638 360 18412546548035762662 14347332 77 18272368720047746279 15183329 4 17968095335243482870 15250474 111 18262242234566242246 15439362 3 17625269611411010461 16993438 75 17387680610172849981 17349148 13 18412266176813081559 17844677 252 17988643038228336720 20511986 3 18339351972743241217 21033648 29 15841555141220381641 21033650 10 17772783586779288780 21065198 48 18410858767516775850 21130935 74 18410852149684953290 2132832 1 18341893056312013461 21424621 283 16843339887241560417 23081809 10 18408042901496093718 23522609 53 18117587092414665828 23559900 14 17968647341372275095 23569943 247 17970618585723519018 24771293 8 18261111911840389860 25147074 1 18336839679131999293 32027 91 16700076833023887430 3633792 109 18114449159169083839 3663271 9 18413669106774554050 4015057 19 17749676297686503609 4169191 19 17968945322457502572 497634 4 18260265278784981663 5028188 123 18341060653722590292 5104073 3 18411418401882045770 5219985 9 18058449988885894079 9849439 229 17341557149891972185 9981440 41 17560242397837220511 > 560.16 17.54 3.06 1.72 16.03 0.03 -0.03 3.32 -3.83 -2.91 -0.36 -1.22 -0.7 -3.68 > 1213.701 > 305.2 > 2 5 10 $$$$