67686936 -OEChem-03292411413D 69 73 0 0 0 0 0 0 0999 V2000 -5.6412 -1.3261 -0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 0.8159 1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 -1.1741 0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 0.4715 1.4123 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3624 0.6215 0.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3503 -0.8178 -0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6731 0.6571 -0.7459 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4448 1.4317 -0.9026 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 -0.3508 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 0.6688 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 -0.6410 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 -1.2677 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -0.4087 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 0.6262 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 1.7003 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 1.6629 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 -0.4887 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -1.0953 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -2.6534 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 -2.4810 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 -3.2600 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5455 -0.0647 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0848 -0.3205 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2510 -0.2837 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6353 -0.2505 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2873 0.4145 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1656 0.8671 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0340 1.2386 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4280 -1.1284 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4048 1.4781 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7988 -0.8889 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6068 -0.9436 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.0014 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8720 -0.3846 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1940 1.5602 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1912 2.0069 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5984 -0.4411 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4636 0.7161 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7603 2.7316 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -2.0155 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 -1.2396 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 2.5102 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 2.4614 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 0.5930 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -3.2912 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8735 1.3849 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 -3.0034 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0521 -4.3400 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 -1.7075 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3829 2.1007 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0681 -2.1516 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7346 2.5100 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4440 -1.7497 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3908 -1.9199 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 1.5975 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5927 -0.9632 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3744 2.5361 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9504 2.4503 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7996 2.6435 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2830 2.0295 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3944 -0.9672 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5555 -1.1494 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6352 -0.0914 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3997 1.2833 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1488 0.5393 -2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7051 -0.2392 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7886 3.0323 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6750 2.7248 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1092 3.5093 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 24 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 49 1 0 0 0 0 7 26 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 27 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 34 1 0 0 0 0 32 54 1 0 0 0 0 33 35 2 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > 67686936 > 1 > 2 7 21 13 29 8 1 20 18 15 31 23 4 30 10 27 6 12 24 16 33 11 14 32 34 26 5 25 28 19 22 3 9 17 > 57 1 -0.57 10 0.23 11 0.13 12 0.05 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 0.54 24 0.54 25 0.12 26 0.1 27 0.1 28 -0.15 29 -0.15 3 0.03 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.37 37 0.37 38 0.37 39 0.37 4 -0.57 40 0.27 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.37 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 -0.84 8 -0.84 9 -0.15 > 9 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 1 7 cation 1 8 cation 3 3 4 11 cation 5 3 4 9 10 11 rings 6 12 17 18 19 20 21 rings 6 22 26 28 29 30 31 rings 6 25 27 32 33 34 35 rings 6 9 10 13 14 15 16 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0408D21800000002 > 149.1079 > 66.08 > 11061554 47 17022897930504969572 11456790 92 12179850484985728255 11476731 38 18342460348656173435 11478447 183 18272933817279067741 11534866 41 11600008760634995172 12013929 2 12679461976811125011 12013929 94 18341612651494387339 12144603 126 18272650130868790843 12498461 61 8646763383860141257 12522641 33 18273497862238835470 12539745 222 12031799045340937250 12559415 43 18187640337275272284 12664476 115 16805601482215515932 131240 100 18340487871302105451 14040221 304 18272377469323098110 14251920 17 18186801392179187637 14344974 52 18411982507540293802 14359421 15 13542199247787762260 150020 25 18273494597767622290 15061470 23 17313099736191547141 15145344 44 18409173220645813732 15247644 1 13901907816864608285 15343295 29 18335420181069590636 155225 1 17894349986609333252 15890870 6 18272087193394914951 16992752 21 17918275342597764689 1754911 235 18343018895629786868 20105231 36 12535629366685008212 232437 2 11672063047199048669 23399689 5 17676491662472520540 23528521 120 18113896062023451143 25269216 80 15267070216446030226 306946 40 16950281810319157516 3991529 128 16298389072283955622 4017518 198 15769772469099472431 44389302 135 11025795396928929312 4516262 110 18260829294412836754 45377200 153 16271916160544652807 54583773 228 18412543198230381641 57828716 72 17821443578042402469 59584819 99 15502669256563248380 6057620 51 18343022151141229234 6673363 416 18202006516457123289 9937071 3 9727635020689857092 > 760.98 55.5 2.31 1.24 9.84 0.69 0.1 -29.09 -32.16 -3 0.24 -0.55 -0.27 -1.28 > 1674.702 > 411 > 2 5 10 $$$$