46937238 -OEChem-05132408533D 62 66 0 1 0 0 0 0 0999 V2000 -1.3176 3.0793 1.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.1804 2.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 2.3952 -0.1722 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 1.5184 0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 0.8915 -0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 0.2341 -0.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6044 1.0858 -0.3399 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3715 2.3950 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 1.2142 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 3.5669 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2111 3.6549 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2862 -0.0742 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9117 -1.4004 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 2.3792 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6757 -1.9354 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -2.0951 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 -0.0804 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 1.3183 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 0.4889 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3287 -3.1653 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 -3.3251 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 -1.5701 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 0.7778 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 -3.8601 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -1.8398 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 0.4507 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 -2.6186 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 1.8645 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -3.1582 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4620 1.2105 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -3.9370 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 2.6243 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -4.2067 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2687 2.2972 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6139 0.9006 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3868 2.3152 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4694 2.5889 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 0.3176 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 1.3220 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 4.5013 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 3.4346 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 4.4743 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 3.8665 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0529 -0.0660 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3778 0.0317 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5422 -1.4029 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -1.6956 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 1.7620 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 -3.5818 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 -3.8668 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 -4.8178 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 -0.9041 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -1.0542 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5533 -0.3929 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 -2.4326 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 2.1472 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -3.3683 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 0.9551 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -4.7534 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8339 3.4694 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5576 -5.2331 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1189 2.8883 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 1 0 0 0 0 2 52 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 16 21 2 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 33 2 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 46937238 > 1.4 > 1 44 47 26 53 2 73 67 72 68 64 28 40 5 12 31 35 56 20 23 34 36 39 10 7 43 45 11 46 63 33 16 49 24 55 61 13 25 22 8 71 59 66 60 69 50 15 37 38 4 62 51 32 3 41 57 52 70 19 17 6 14 54 29 42 30 58 27 9 21 48 65 18 > 48 1 -0.57 11 0.3 12 0.14 13 -0.14 14 0.64 15 -0.15 16 -0.15 17 0.75 18 -0.3 19 0.05 2 -0.68 20 -0.15 21 -0.15 22 -0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 0.56 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.23 60 0.15 61 0.15 62 0.15 9 0.3 > 8.2 > 8 1 1 acceptor 1 2 acceptor 1 2 donor 5 4 5 6 18 19 rings 6 13 15 16 20 21 24 rings 6 22 25 27 29 31 33 rings 6 23 26 28 30 32 34 rings 6 3 7 8 9 10 11 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02CC349600000001 > 113.2153 > 40.599 > 10190108 129 18267600171765533938 10462674 369 17391094877033821939 11136131 41 18334846213602642914 11204353 107 18126557049501275056 11315621 136 18410576141758271054 11513181 2 18201716241113580999 11828042 200 17686347868654638334 12788726 201 18335976575177892811 13631057 29 18339077206827193393 14068700 686 18339636870877984528 15001296 14 18261669256286217019 15250474 111 18337377271545484243 15799311 1 18340499910427979137 16067689 134 16759450272035432505 16112460 7 18130233632180792041 19958102 18 18118674432062407325 21792964 463 16738058676811852316 23559900 14 18127118680852023584 3737641 26 18341901821923507067 4073 2 18410293588227511949 4435113 14 18130799914818195575 484989 97 18267871764840531280 4874694 18 18337659841797066301 5309563 4 17977380865754715075 5326457 24 18408884005752166693 5912855 24 18200888287630441881 > 668.04 16.2 6 1.26 0.51 3.27 0.21 -0.56 -1.93 3.09 -0.08 -0.35 0.13 0.78 > 1455.564 > 360.1 > 2 5 10 $$$$