16759786 -OEChem-04252423043D 63 67 0 1 0 0 0 0 0999 V2000 -3.4488 3.2447 -0.4560 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -2.0754 3.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 0.1612 2.7191 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 1.5222 2.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5461 -3.6814 -3.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2117 0.1720 0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4388 0.6243 0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 3.6530 -0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 2.9556 -0.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 -1.8317 0.6982 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.9309 -0.1091 0.4311 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 1.3224 -0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -1.0461 0.6775 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6559 -0.7298 1.2086 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7043 -1.7513 1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 0.1866 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -1.9315 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 -1.3174 1.2322 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8557 -2.3914 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 0.6042 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 1.4777 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 -2.3532 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 -2.3166 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 -0.9631 2.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 -3.2994 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 0.5572 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 0.9059 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 -3.2513 -2.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 -3.7245 -2.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7686 2.7729 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7873 1.7393 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 1.8450 -2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 -1.8792 4.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0776 1.8823 2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 -3.1631 -3.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 3.1795 -2.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 4.0429 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 4.9666 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 -0.6948 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -2.8434 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -1.4186 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 -2.0625 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 -1.9715 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 -1.7349 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5934 -3.3611 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 -2.2472 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 -3.6727 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -4.4298 -3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 1.0081 -2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2466 -1.1644 5.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 -1.5335 4.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 -2.8395 4.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 2.3665 3.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 2.5881 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7061 0.9883 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 -3.4686 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 -2.0771 -3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 -3.6025 -4.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 3.4903 -3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 5.1044 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 5.4022 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 4.9299 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 5.5905 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 37 1 0 0 0 0 2 24 1 0 0 0 0 2 33 1 0 0 0 0 3 24 2 0 0 0 0 4 27 1 0 0 0 0 4 34 1 0 0 0 0 5 28 1 0 0 0 0 5 35 1 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 30 1 0 0 0 0 8 38 1 0 0 0 0 9 30 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 26 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 30 1 0 0 0 0 22 28 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 29 2 0 0 0 0 25 47 1 0 0 0 0 26 31 1 0 0 0 0 28 29 1 0 0 0 0 29 48 1 0 0 0 0 31 32 2 0 0 0 0 32 36 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 36 37 2 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > 16759786 > 1 > 1 13 8 12 4 3 9 11 7 6 10 2 5 > 43 1 -0.08 10 -0.84 11 -0.42 12 -0.62 13 0.2 14 0.51 16 0.45 17 -0.14 18 0.36 19 0.1 2 -0.43 20 -0.12 21 0.19 22 -0.15 23 0.37 24 0.66 25 -0.15 26 0.71 27 0.71 28 0.08 29 -0.15 3 -0.57 30 0.71 31 -0.05 32 -0.15 33 0.28 34 0.28 35 0.28 36 -0.15 37 -0.11 38 0.28 4 -0.43 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 59 0.15 6 -0.57 60 0.15 7 -0.57 8 -0.43 9 -0.57 > 9.8 > 11 1 10 cation 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 5 1 31 32 36 37 rings 5 10 13 14 17 19 rings 5 11 13 15 16 18 rings 6 12 13 14 16 20 21 rings 6 17 19 22 25 28 29 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 00FFBBEA00000001 > 144.5904 > 56.233 > 10906281 52 17906733605652757848 11445158 3 17771940196847059630 11578080 2 17680458583559176374 11582403 64 17831255516296806851 11763715 3 16517117191781053001 12156800 1 12193991626258583985 12160290 23 17410222024270516914 13140716 1 17751076023433945009 13149001 5 17831876650314494853 133893 2 17559405647401860007 14068700 675 17048758685304591514 14747281 78 17910966733593470836 15219462 58 17967808315063833338 15324884 4 18411699868559062592 17980427 26 16813156058816050363 20600515 1 17678748821371078158 21716022 299 15756070281652610367 22182313 1 18410016498981993002 23419403 2 18124339119535838103 3380486 145 18268975644307655200 3380486 77 11086793939842533756 3493558 16 17534378615644538574 376196 1 17976507577884582032 46194498 28 17910935969185516605 469060 322 17976802496351470139 57527452 28 16985992780027230645 9862522 239 18338784732486587312 > 723.97 6.95 6.09 3.77 0.09 3.56 1.26 3.07 2.04 0.85 -2.69 -2.45 -5.03 5.59 > 1588.556 > 397.4 > 2 5 10 $$$$