5311737 -OEChem-04192406373D 52 54 0 1 0 0 0 0 0999 V2000 1.2903 2.6526 -0.3359 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 2.2219 1.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 2.6350 -2.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 2.3476 -1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6104 -0.3791 1.9166 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 -0.6255 -0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 -3.0647 -0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 -3.7842 -2.1575 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9787 -0.3615 -1.3505 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0894 0.8337 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -1.6989 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 0.6562 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 -0.3658 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 -1.8100 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -0.7582 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -0.4936 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 -0.2428 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 2.1468 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9737 1.8461 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -0.4984 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -0.2477 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -2.8520 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 -0.8940 1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1436 -0.7530 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -0.3754 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1843 -1.0240 2.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 -0.8829 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3803 -1.0185 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 3.9336 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 3.3698 1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4130 -0.5132 3.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -0.2528 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -0.5898 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -0.1420 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 -3.1537 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 -3.8968 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 -0.6006 2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 -0.1511 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 -0.8991 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 -0.6484 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2001 -1.1292 3.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2911 -0.8786 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3274 -1.1196 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 3.8735 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 4.6765 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 4.2320 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 4.2404 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 3.1711 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 3.5744 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -1.4761 3.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 0.3331 3.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4027 -0.4970 3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 29 1 0 0 0 0 2 19 1 0 0 0 0 2 30 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 25 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 22 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 24 27 2 0 0 0 0 24 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 5311737 > 1 > 3 2 4 1 > 42 1 -0.43 10 -0.12 11 -0.07 12 0.11 13 -0.14 14 0.2 15 0.1 16 -0.15 17 -0.15 18 0.71 19 0.71 2 -0.43 20 -0.15 21 -0.15 22 0.49 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.28 31 0.28 33 0.15 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.3 7 -0.9 8 -0.56 9 0.42 > 7.4 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 6 13 16 17 20 21 25 rings 6 15 23 24 26 27 28 rings 6 6 9 10 11 12 14 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00510CF900000003 > 118.9943 > 50.77 > 10165383 225 17845947294411288942 10674148 151 12901811788446138350 11578080 2 17630896989146756665 12422481 6 18339930324660265339 12633257 1 17988072413310555240 12788726 201 18261127265572610209 12930653 34 17987237737766449561 13140716 1 18124049067783861127 133893 2 17388857254875317917 13540713 4 18125167030691263855 13583140 156 17458904976359995431 14178342 30 18196667198003505301 14955137 171 18266481917322490942 15475509 35 17024040434966310075 15513586 35 16693530633213934168 16728300 4 17459449088307730387 17349148 13 18339931506182583671 20600515 1 17417536950660078649 20739085 24 18120399759011480501 21033648 29 18060134301967794920 21756936 100 15338539635871232298 22182313 1 18267875973449441919 23559900 14 17559979738621546038 23598288 3 17679277708445296044 2748010 2 18123484782164091991 2838139 119 14764622032408832506 3380486 77 17385739001428621375 3886686 26 16743934011220384770 392239 28 17846204575188056704 394222 165 17756166817957292877 469060 322 18200012032755435063 484985 159 16012092594877301794 5265222 85 18272092687459712782 56638632 10 17202750605100647584 9896288 288 17900803974062285656 9981440 41 17984681347525233977 > 593.68 9.89 3.79 2.51 0.94 2.29 1.33 -3.32 9 -0.4 -2.03 1.93 -0.65 -0.09 > 1284.293 > 320.8 > 2 5 10 $$$$