44495835 -OEChem-04242421573D 82 86 0 1 0 0 0 0 0999 V2000 -0.5397 -0.1219 2.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 0.8693 4.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -0.5147 8.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 2.4794 -5.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 -3.8872 -0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 0.2656 5.4333 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 2.3176 0.7991 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0577 -2.0127 0.3575 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 -2.7492 -3.7838 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 0.4458 3.9636 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0570 0.9554 2.8391 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2426 -0.4053 5.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 1.8698 1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 1.1883 6.5552 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1877 -0.3651 3.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 0.1973 4.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -0.8615 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3229 -0.7770 3.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 0.8383 7.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 2.6210 6.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 2.7209 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 3.4272 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -1.8560 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 -1.6717 3.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 2.6569 -1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -2.7402 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -2.6472 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 3.8027 -2.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 1.4513 -2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 -2.9836 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 3.7430 -3.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 1.3915 -3.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 2.5373 -3.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 -2.9038 -1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 -3.3817 -3.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 -2.3488 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 1.4125 -5.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -3.2820 -3.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -2.2953 -2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 1.0225 -6.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 0.7277 -6.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 -0.0524 -7.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -0.3470 -7.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -0.7370 -7.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 1.3260 4.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 1.5455 3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 -1.3898 4.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 -0.6030 5.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 2.7090 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 1.2775 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 1.0878 6.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7755 -0.7671 4.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 0.2539 2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -1.2093 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 0.9657 7.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 1.4745 8.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 2.8367 5.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 3.3189 6.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 2.8652 5.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 2.0357 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 3.7120 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 3.7599 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 4.2915 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 3.1277 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 -1.6219 4.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 -3.5148 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 -3.3277 2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 -1.3079 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -0.6938 8.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 4.7488 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 0.5510 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 4.6387 -4.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 0.4437 -3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -3.8162 -3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 -1.9879 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 -3.6375 -4.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 -1.8787 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 1.5515 -5.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 1.0269 -6.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 -0.3538 -7.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -0.8803 -7.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 -1.5735 -8.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 68 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 44495835 > 1.2 > 1 92 16 87 59 75 72 18 23 88 15 20 83 78 103 60 28 55 70 54 8 46 77 82 96 24 95 26 67 49 101 56 62 51 99 105 93 66 52 13 91 61 44 14 80 3 50 69 7 57 102 2 48 73 68 89 33 25 86 27 22 45 42 94 100 74 9 36 63 90 85 10 6 32 30 84 47 104 37 43 19 5 76 53 4 58 31 71 64 81 97 17 79 21 41 40 11 38 65 35 98 12 106 29 39 34 > 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6F3DB00000001 > 165.7756 > 65.975 > 10462385 53 15967562566903732999 10974685 15 15314253429473556140 13111901 137 16251571896430987100 13165054 342 14939891766472290439 1361 2 15104553755890737438 13811026 1 15675102360808667938 15361156 5 15454986747425974996 15721738 202 13242910304471549404 15781502 593 15454702983062857689 15968369 153 15024326790152271021 15968369 26 14597886488144920789 15975801 100 14222405376425957276 16993438 75 16032579932165225623 17909252 39 14751025540048859230 18608769 82 15459772930194551500 19311894 1 15115562891100363726 20764821 26 15887059680024517254 21792965 78 16115064234209850506 3383291 50 15099479466462211015 354706 132 16034273068840863300 3918712 181 15236841274159187980 86090 222 14813780157693491709 > 856.23 18.91 5.04 2.7 3.14 0.33 0.71 -5.14 -8.83 4.09 0.79 -0.08 1.79 3.49 > 1847.613 > 465.9 > 2 5 10 $$$$