56846681 -OEChem-03292407543D 56 59 0 0 0 0 0 0 0999 V2000 5.6666 -1.3601 1.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3484 -0.0678 -0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 -0.2525 -0.1839 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 0.2246 0.2394 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 1.1753 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1259 2.3682 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 3.6052 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 3.8098 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0744 2.6172 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4234 1.2893 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -0.0967 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 -1.2086 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7487 -0.9994 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 -0.1528 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 -0.3608 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -2.5004 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 0.6555 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5918 -2.1035 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7264 -3.5874 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 0.4615 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0938 -3.3883 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 -0.3666 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 1.1093 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1547 -0.5469 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4618 0.9292 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9986 0.1010 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 -1.9843 2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1404 0.6301 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 2.1439 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 2.6067 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 3.4908 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 4.4863 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6273 4.7276 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 3.9319 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0081 2.6990 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3365 2.6410 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -0.9331 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -0.9047 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 0.8281 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -1.3735 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 -0.3202 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 -2.6952 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 1.6716 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 0.6153 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6672 -1.9732 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 -4.5842 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7766 -4.2302 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -0.8458 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 1.7550 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 1.4632 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 -2.5916 3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 -2.6690 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 -1.2471 3.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1871 0.3813 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0445 1.7156 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 0.2940 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 26 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 56846681 > 1 > 1 72 80 62 27 104 38 28 44 24 119 74 111 121 75 68 77 5 59 69 99 52 105 42 63 83 47 67 2 36 117 108 118 29 11 84 92 95 116 45 109 94 30 10 103 26 23 16 97 81 53 102 76 64 110 13 58 65 49 78 112 51 15 39 43 48 87 79 70 19 55 41 113 115 98 46 18 101 8 20 85 40 61 82 96 66 56 90 35 50 21 22 31 89 4 120 33 107 32 17 106 7 91 25 57 114 3 88 12 93 100 60 54 86 73 6 71 37 34 9 14 > 32 1 -0.36 10 0.17 11 0.1 13 0.31 14 0.37 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.87 37 0.4 4 -0.62 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 50 0.15 6 0.14 9 0.14 > 7.8 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 12 13 16 18 19 21 rings 6 20 22 23 24 25 26 rings 6 4 5 10 11 12 13 rings 6 5 6 7 8 9 10 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0363695900000001 > 107.7074 > 45.731 > 100830 39 18413393116128623868 10299344 5 18259705606234407286 10319926 262 18272642450686518290 10411042 1 18125160696353265967 10595046 47 18334859454690474820 11059845 2 17907282266302941512 11315181 36 18260832634957902805 12107183 9 17975127643863113586 12166972 35 17823698753731881565 12236239 1 18113337522199589462 12596602 18 18412544345176605744 12788726 201 18337391638369702555 13782708 43 17418091074139552863 14068700 675 18265052603946371901 14784336 7 18116987995647073131 14844126 61 18410861001501553035 14856354 85 18341056323325378727 15183329 4 17676481783288187714 15250474 111 18334003987115030314 15419008 47 17489871548592955840 1577012 14 18260547797343636976 15876981 60 18336834181795549741 16990350 14 17046279895779600569 17844677 252 18340775939486495668 17857418 61 18187077382177069774 18927931 339 18271810163814318127 20511986 3 18041268890075034104 21033648 29 17132105823685715552 21065198 48 18261109656333037024 21585481 151 18266733586002601922 21792961 116 17203338776325441596 23522609 53 17896624846287651940 23559900 14 18124590036595587257 23569943 247 16806709708500806114 3504750 166 18263911185959250086 3663271 9 18334293163379013600 4015057 19 15936698184632864541 4409770 3 18410289204200202141 497634 4 18186796997900071687 5104073 3 18201155546028013000 5372103 7 13181087700186551299 5758199 1 17894635881719496604 5969126 39 18059568140375712551 6057620 51 17970916780817105428 9981440 41 18122632652690514825 > 554.53 19.68 3.93 1.34 31.67 0.7 0.56 -2.31 0.9 -9.87 0.75 2.52 -0.48 -3.39 > 1197.915 > 303.7 > 2 5 10 $$$$