68902824 -OEChem-04192419483D 50 53 0 0 0 0 0 0 0999 V2000 -2.0929 -1.3237 -1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 0.0186 -0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 -0.0281 0.3701 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 0.6361 -0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 -1.4985 0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8035 -2.2239 -0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 6.2467 0.2354 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 -3.3622 1.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 0.1121 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 1.0344 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 2.4964 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.0898 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 1.3448 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 2.3280 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 -1.1487 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -0.7137 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 3.8597 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 -1.7459 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 4.0652 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 -2.9559 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 4.9737 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -1.1226 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 5.3602 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 -3.5901 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 6.4071 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2189 -2.1242 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 -4.7137 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 -4.4577 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 -5.1622 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9822 -1.6223 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 -0.7786 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -1.8153 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 1.4958 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 3.1344 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -2.1330 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -2.4854 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1852 3.2419 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 4.9092 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 5.5448 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -3.2409 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -3.1354 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 7.4361 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 -3.1208 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3691 -1.4481 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 -5.2389 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3492 -4.7666 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3701 -6.0357 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0537 -1.5775 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8342 -2.2850 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6519 -0.6204 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 22 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 10 2 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 5 36 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 6 41 1 0 0 0 0 7 21 1 0 0 0 0 7 25 2 0 0 0 0 8 20 1 0 0 0 0 8 28 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 21 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 42 1 0 0 0 0 26 30 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 68902824 > 1.2 > 1 86 57 61 65 63 80 85 29 45 46 28 53 91 90 59 68 93 14 41 55 26 44 52 13 37 54 82 67 87 48 42 81 43 73 84 25 39 18 62 24 74 89 27 77 10 34 22 83 40 19 56 36 38 95 60 35 9 49 6 92 4 47 21 94 23 31 3 66 15 32 8 75 96 20 70 30 71 2 17 16 69 88 51 5 12 50 7 78 11 58 33 64 79 72 76 > 42 1 -0.57 10 0.14 11 -0.03 12 0.2 13 -0.15 14 -0.11 15 -0.3 16 0.29 17 0.03 18 0.42 19 -0.15 2 -0.57 20 0.4 21 0.16 22 0.69 23 -0.15 24 -0.15 25 0.16 26 0.3 27 -0.15 28 0.16 29 -0.15 3 0.33 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 45 0.15 46 0.15 47 0.15 5 -0.49 6 -0.73 7 -0.62 8 -0.62 9 -0.17 > 8 > 11 1 1 acceptor 1 2 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 3 3 4 10 cation 5 3 4 10 15 16 rings 6 3 9 10 11 13 14 rings 6 7 17 19 21 23 25 rings 6 8 20 24 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 041B5FA800000001 > 70.8288 > 55.979 > 10319688 45 18411704278910227139 10411042 1 18338517568109285346 10622 236 17054414559770260439 11763715 3 18192736611527420084 12107183 9 18198360614137159827 12440610 7 18054230921755817822 12758862 56 18335135458043213011 12788726 201 18263072237212316475 13248334 5 17690000454307022625 13757389 114 18193008019227590780 13911987 19 17322975785528995804 13955234 65 17545888586568096747 14790565 3 17761773957807275920 15131766 46 15289634462510963462 15400415 2 17762338012279520260 15927050 60 17978228262211404682 16087824 20 18338518518341536649 17539 30 18411416185293902534 1813 80 18057060209196183407 19304671 126 17037476519473794607 19427546 20 18337395938048099550 20505436 4 17535760594512849786 20721686 124 17113247304919871165 22311459 1 18337955575832714186 23559900 14 18049434044476650523 23929065 36 18339062823377105272 24771750 20 16890613796903019148 25019877 29 17831588569494259981 255183 313 18126868018282093881 3388396 114 17902258894202891764 3534868 343 18117574027197459028 3627633 1 18410292523059642380 4017518 198 17618510878780278710 4409770 3 18337111138497981489 4461854 278 18122927347608328129 504843 32 18047192947151170173 57816332 2 17618217313570850229 6058803 2 18114751417877635158 6669772 16 17622446043237087311 6673363 416 18267600160310674804 6677587 24 15531564588452656725 6697151 62 18050259730427605463 6698420 124 17697886869741978856 6700243 42 17913246176338153180 6898599 12 18193287304113566612 77188 2 18266741474690719101 7970288 3 18341049739441940926 > 575.76 12.79 10.97 0.96 31.66 16.46 -0.03 -24.6 -0.84 -18.56 -0.52 -0.76 -0.82 0.37 > 1256.611 > 309.4 > 2 5 10 $$$$