3237621 -OEChem-04192423353D 69 72 0 1 0 0 0 0 0999 V2000 3.9246 0.2705 -0.8156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 -0.2789 -3.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 5.3257 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 0.6070 2.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1206 -2.0421 -0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3243 -0.7984 1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 -0.4713 -1.1798 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -1.5371 0.5975 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 -0.9239 -1.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7176 -0.2070 -0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9867 -0.5565 -2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 -0.6697 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -0.9472 -3.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -2.6356 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 -1.3567 1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 1.2845 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 -0.5064 -2.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 -3.9513 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6388 -2.6470 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 -3.8188 1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -0.5555 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 2.2258 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 1.7012 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -1.2641 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 0.0716 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 3.5839 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 3.0592 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 4.0006 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0784 -0.0097 1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -1.3455 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1654 -0.7184 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 6.2340 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 1.3103 3.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 -2.6532 -1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2959 0.2198 1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -2.0001 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 -0.6842 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 0.5152 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 -1.0729 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 -0.5363 -4.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 -2.0390 -3.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.7667 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 -2.3723 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 -1.0558 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 -0.5487 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 -4.7423 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 -4.2507 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5423 -2.5171 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9629 -2.8739 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 -4.7473 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -3.6661 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 1.9455 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 0.9801 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 -1.7848 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 0.6262 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 4.2612 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 3.3779 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 6.0746 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 6.2008 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 7.2433 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1551 0.6375 3.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 2.1539 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 1.7340 4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7489 -1.9102 -2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1684 -3.4328 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8792 -3.1497 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8912 1.2036 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6251 0.2119 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1594 0.0186 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 31 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 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 16 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 53 1 0 0 0 0 24 30 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 28 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 3237621 > 1 > 1 30 17 87 81 37 66 6 33 20 47 79 68 63 52 82 14 72 46 34 70 16 28 74 41 24 85 48 58 59 32 4 35 36 60 55 54 13 39 65 69 49 77 45 9 22 18 40 19 27 71 7 25 8 44 3 29 26 56 61 23 12 38 43 83 15 42 53 5 2 84 64 80 73 51 76 31 75 57 10 11 67 78 50 86 21 62 > 37 1 -0.57 10 0.44 12 0.57 13 0.06 14 0.3 15 0.3 16 -0.14 17 0.57 2 -0.57 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 0.08 31 0.08 32 0.28 33 0.28 34 0.28 35 0.28 4 -0.36 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.36 7 -0.48 8 -0.66 9 0.06 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 16 22 23 26 27 28 rings 6 21 24 25 29 30 31 rings 6 7 9 10 11 13 17 rings 6 8 14 15 18 19 20 rings > 35 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 003166F500000001 > 147.2941 > 50.761 > 10074138 170 17762040061328260352 11763715 3 18337117744384575318 12156800 1 16325903022690946304 12422481 6 17631167481607507306 12633257 1 18272375278172942879 12788726 201 18047205059401744524 133893 2 18196106640194003981 13583140 156 18191893256429136731 14068700 675 18200579359312601603 14415360 78 17829893492643559908 14955137 171 17774740743689730404 15444296 8 18195234534315362756 17980427 23 17775559841033914287 17980427 26 18194117657987031852 18681886 176 17130724935807662412 19315092 285 18268136742579144391 20715895 44 17987816099038748249 20739085 24 18273217525770764596 2132832 1 18131343142360349217 21814621 53 18041271180585137799 23559900 14 16153702154730147783 244849 19 17825916408423584583 3380486 145 18266742368239089065 345986 75 18115595820689521546 394222 165 17912935168464914752 4058900 60 17832993023995119453 463206 1 18186803577743574683 484985 159 17393315521244302226 550186 83 16896027379715143368 59444896 2 12738954346870099844 6086070 43 18338780261715724543 6700243 42 8175997468684279835 6823239 73 15430322468347671619 7288768 16 17331681756819810772 > 675.11 10.52 5.91 3.02 6.38 10.59 1.01 -12.98 -6.25 -6.74 -0.95 1.66 -0.9 -3.2 > 1437.692 > 373.5 > 2 5 10 $$$$