60106677 -OEChem-03282419443D 37 39 0 1 0 0 0 0 0999 V2000 -1.1941 1.8454 0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 0.2633 2.5933 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2744 0.0185 0.5631 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 -1.5535 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 -0.2334 1.2355 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2139 -0.3532 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 0.6781 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 0.5302 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 -0.2760 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 0.2872 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 0.5430 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 -1.3603 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 1.8595 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 1.6242 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 2.4075 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3597 0.4322 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -1.4712 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 -0.5237 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3752 -0.5749 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -1.8404 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -2.3025 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 -1.2380 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 0.1946 3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2061 -0.2896 2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 1.2495 2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 -0.9543 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2921 1.3479 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 -2.0630 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 2.5345 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 2.0630 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 3.4401 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 1.1322 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3218 -2.2548 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9116 -0.1334 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2161 -0.6607 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 -2.4814 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 -3.3233 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 17 2 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M CHG 1 2 1 M END > 60106677 > 0.6 > 1 43 10 5 56 61 33 54 48 52 60 44 55 58 62 37 53 45 51 35 49 47 11 12 30 8 2 9 41 29 14 59 39 31 15 24 50 40 34 4 19 3 42 46 25 6 57 27 36 23 32 21 13 7 17 22 16 20 18 28 38 26 > 35 1 -0.57 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.85 20 -0.15 21 0.16 23 0.45 24 0.45 25 0.45 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 0.71 6 -0.14 7 0.57 8 0.12 9 0.31 > 4 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 4 9 10 18 20 21 rings 6 6 11 12 16 17 19 rings 6 8 9 10 13 14 15 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039527B500000001 > 65.964 > 40.627 > 10447042 23 18261109648007125894 105312 117 15719387339676331507 10622 236 18200855340863098015 11545043 162 14835861533924014332 11578080 2 18058991931046846240 11796584 16 17847062194521583031 12236239 1 18131070432863302574 12410352 35 18131066039043492638 12596602 18 17418089919352149058 12616971 3 18343312465561437793 12788726 201 17917444094358421017 13167823 11 18342175583280911399 14251752 14 18343298129461951957 14576447 43 18412262835650129174 15183329 4 18338227186008180421 15188451 53 17203318983881953382 15842332 3 18058753358308050785 17349148 13 17704074001558563583 17357779 13 17530963570766529548 17818456 19 17914060793673647401 17857418 61 18343299249773078882 18186145 218 17168140161344360009 18222031 100 18339643339852527962 18681886 176 18060414746811801926 19784866 240 18202565055520530055 200 152 18412827984099356777 20028762 73 18201716211776816158 20511986 3 18201141217985009725 20612939 158 18333450953929423740 20626108 58 17917417774629635671 20645477 56 15213020462148796059 20645477 70 18186526522566772730 21033648 29 16877662396051965021 21304303 282 16698931077905630977 21728266 224 17489584541787628563 221357 26 18113610167130072701 22224240 67 18270108128974193640 22289505 5 17967247585818811980 22646028 1 18131070432868596779 23557571 272 15195298477586641393 23559900 14 18187367670558462920 23596394 208 17676202459868130294 2871803 45 18113620054244592034 29717793 49 18201722833824192652 3004659 81 18342171163522310391 314173 85 15267068068830292187 339767 52 17917987278397462215 439807 62 18198052772409070519 46194498 28 16807027643064092061 5161694 15 17167583803859737363 5281201 14 17530971314565962789 542803 24 12251904797726254274 559249 180 18130504137774098415 573450 72 17632302250479053929 59682541 52 18260813900706515167 602551 16 16128656383587089702 633830 44 17749101202008349441 67856867 119 18200588211166215624 7471813 234 18343582932511173232 960060 61 18333734628287962796 9971528 1 18408880746288635664 > 411.36 12.67 2.15 1.36 5.39 0.12 -0.44 -3.92 4.21 -2.64 0.37 1.68 -0.05 -1.59 > 902.066 > 220.3 > 2 5 10 $$$$