53316299 -OEChem-05082408203D 65 68 0 1 0 0 0 0 0999 V2000 3.5219 0.0905 -0.1980 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 1.8166 -0.5275 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 0.6945 -2.2195 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 -3.1392 -1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 -3.7110 -1.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 2.2205 0.6781 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 0.7729 -1.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 -0.0481 1.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 2.6543 2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2958 2.5264 3.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5407 1.4468 2.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 2.5102 2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 0.9283 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -1.4317 0.5607 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7938 -0.5011 -1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 -1.5706 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 -2.0370 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 1.9203 -1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -1.3189 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 -0.5830 -3.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 2.4423 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 -2.9376 -1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 -1.8993 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 1.6027 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2653 3.7663 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 2.0869 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 -1.3835 2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 -2.9521 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 4.2504 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 3.4108 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -1.9207 3.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6157 -3.4893 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 1.1893 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 -4.4333 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -2.9735 2.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 3.3943 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 2.3061 4.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1287 3.1657 3.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5368 1.3630 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 0.4978 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 1.7810 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 3.4700 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 3.0036 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8349 -1.9678 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 -3.1092 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -1.9586 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 2.6955 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 1.6887 -3.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -0.2498 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -1.3906 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -0.3930 -3.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 0.1348 -3.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 -1.5680 -3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 0.5744 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 4.4364 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 -0.5640 3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -3.3634 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 5.2818 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 3.8076 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 -1.5192 4.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1335 -4.3093 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 -4.5953 -3.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 -5.2101 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 -4.4728 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.3918 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 22 1 0 0 0 0 4 34 1 0 0 0 0 5 22 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 43 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 55 1 0 0 0 0 26 30 2 0 0 0 0 26 33 1 0 0 0 0 27 31 1 0 0 0 0 27 56 1 0 0 0 0 28 32 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 35 2 0 0 0 0 31 60 1 0 0 0 0 32 35 1 0 0 0 0 32 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 53316299 > 1.2 > 49 45 92 93 22 12 94 3 64 24 91 80 11 88 5 31 74 8 25 26 70 53 4 44 72 14 35 79 71 83 63 9 90 85 97 95 39 18 33 61 67 75 27 52 89 16 40 73 10 51 81 77 2 43 96 47 28 69 58 30 1 87 37 86 59 21 19 68 34 84 55 46 42 62 17 60 38 54 23 29 65 76 50 36 20 82 32 41 56 78 15 66 57 7 48 6 13 > 49 1 -0.34 10 -0.2 11 -0.2 12 0.46 13 0.55 14 0.38 15 -0.04 16 -0.12 18 0.51 19 0.14 2 -0.34 20 0.14 21 -0.14 22 0.71 23 -0.14 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 1.16 34 0.28 35 -0.15 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.43 40 0.1 43 0.4 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.82 60 0.15 61 0.15 65 0.15 7 -0.52 8 -0.7 9 -0.19 > 12 > 6 1 5 acceptor 1 6 donor 4 6 7 8 13 cation 6 21 24 25 26 29 30 rings 6 23 27 28 31 32 35 rings 6 7 8 13 14 15 16 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8ACB00000031 > 95.1374 > 30.447 > 10764073 3 17246406487255264485 11763715 3 17270565256971439287 12058002 1 17916290672443434463 12156800 1 17418088802454962441 12788726 201 17552385545010745589 133893 2 17603854612088259298 14028597 1 18052260888796978371 14400156 96 17050229376538852249 14468879 13 14475522977192922369 15064986 96 17907034880059659177 15219462 58 17272818057755123946 15420108 30 18269856228324761153 16090146 7 18127391381764689999 3380486 145 18114728340375119844 469060 322 16516825833847541395 59444896 2 18412546514240663267 > 671.78 7.85 6.27 3.64 2.92 0.89 -1.71 1.29 -6.19 -0.11 3.05 -2.76 0.49 -7.15 > 1432.859 > 375.3 > 2 5 10 $$$$