2947809 -OEChem-05092401583D 48 51 0 0 0 0 0 0 0999 V2000 1.7045 -1.1969 1.9734 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 -4.2125 -1.1898 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6184 -3.1598 0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2834 1.5198 -0.1119 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -0.1434 0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 -3.3368 -0.2948 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7122 0.5450 1.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 0.4222 -0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0262 2.0373 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4096 0.0884 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 1.3090 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 -0.7055 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4242 2.2595 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 -0.9292 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7048 1.7599 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 -0.7342 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 -1.9397 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -1.5180 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -2.7235 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 -2.5128 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 0.0030 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 1.4254 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.3305 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3016 2.2710 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 2.1184 -1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4890 3.0481 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 2.9746 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0118 1.9326 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 3.1058 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3197 -0.3421 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4433 -0.0802 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 1.5447 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 1.6847 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3427 -1.7485 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 -0.6862 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4913 2.1799 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3142 3.3229 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6155 1.6709 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0355 0.8012 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5120 2.4741 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 0.0330 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -2.1241 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 -3.4849 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 0.3496 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 2.3262 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 2.0686 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 3.7219 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 3.5911 -2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 44 1 0 0 0 0 8 21 2 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > 2947809 > 0.8 > 1 57 49 67 48 23 53 54 14 58 20 2 64 39 38 3 50 11 4 43 40 47 63 12 28 45 61 68 59 9 44 60 41 18 8 13 36 66 25 62 65 55 37 42 69 21 31 52 34 10 26 7 17 56 19 6 15 30 46 33 51 5 22 35 27 32 16 24 29 > 34 1 -0.16 10 0.27 11 0.37 12 0.37 13 0.27 14 0.1 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.52 20 0.13 21 0.24 22 -0.15 23 0.23 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.52 4 -0.81 41 0.15 42 0.15 43 0.15 44 0.27 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 6 0.91 7 0.03 8 -0.57 9 0.27 > 6.2 > 11 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 1 7 donor 3 7 8 21 cation 5 7 8 21 22 23 rings 6 14 16 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 4 5 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002CFAE100000001 > 85.0544 > 56.017 > 10483366 6 18265634108633434806 10554248 39 18055620734797789197 10673678 19 18413392029343187747 10721379 63 18129114320337406998 10906281 52 18341054035093779009 10937287 8 18339081600583856118 11297750 10 16906083372046870486 11720765 8 17559687148844356164 12107183 9 18335408102924825960 12342043 65 13335828606907871560 12633257 1 15285638867004027016 12788726 201 17686334674314787938 12895836 83 18270399524138493097 12895837 130 17975983377674939356 13540713 5 18270095994711062927 13583140 156 17170936077822701003 13944108 23 18339080376387295489 14114211 68 18342471334560316745 14251764 75 18262521506145946588 14294032 229 18198067082501219155 1454969 45 18268708489126481351 14790565 3 18338799043107017001 14840074 17 17822575000992812509 14849402 71 18261393278762254274 15163728 17 18338807804898031054 15198563 99 17622162794692890367 15297060 5 18272096036310194584 15342168 16 18410007720058232005 15439362 3 18411140238863482374 15840311 113 18119536441137995845 15961568 22 18259704467678197245 16120349 67 18264789799113843068 18785283 64 18265612087339497542 20567600 9 18340498763450054732 21365058 113 17837785421296803983 21756936 100 17898009277323430080 22149856 69 18059296458251380515 23559900 14 18127407852779984723 245318 6 18260840322733474780 312425 83 17907039596725177748 3388396 114 16466148484125592324 3411729 13 18334577919357245289 3472631 163 18340488962319270333 38570 142 17822586009653010916 397830 11 18041011626967986705 439807 62 11095881588820746885 45377200 153 15122927635738726261 474 4 18186796989252289811 484985 159 10198254013444051252 5081480 168 18054225432307526638 56616090 278 18042123167786743970 59682541 52 16988574472047549964 613672 6 11170173389720899273 7288768 16 17822853207403990874 7808743 9 18339920536223959009 9849439 229 18341602776293305840 9981440 41 18336270153330453275 > 522.85 14.82 4.5 1.36 18.22 2.78 0.11 -19.52 -0.33 -3.45 -1.61 -1.52 0.17 -1.64 > 1123.253 > 291.2 > 2 5 10 $$$$