53092422 -OEChem-04162419003D 52 55 0 0 0 0 0 0 0999 V2000 2.1151 2.2186 0.9343 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 0.7328 -0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 5.9682 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 -3.8377 0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6264 4.1066 0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 2.0701 0.4499 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 -1.6227 -0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 2.7111 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 2.7866 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 1.8697 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 -0.4111 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 -1.5845 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 4.8042 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 4.6308 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 3.9867 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8191 3.7758 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8125 -2.7120 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4198 -2.7348 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8094 -0.3881 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 -1.5387 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2665 4.0432 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5593 -3.9419 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 -2.7082 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -2.3421 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -3.0075 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 -3.2573 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 -1.7011 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 -4.0773 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 -1.4644 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6021 -3.8408 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 -2.5344 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 2.4317 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 1.5783 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 5.6537 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 4.4586 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -3.6775 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3651 0.5157 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5925 -1.5071 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -0.7432 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 3.3632 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 5.0676 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 3.9106 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5492 -4.6661 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 -4.4009 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6031 -3.7208 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -1.3297 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -4.2698 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 -0.8398 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -5.1020 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5944 -0.4476 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2855 -4.6737 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 -2.3503 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 53092422 > 1.2 > 1 77 54 21 48 51 15 83 44 40 42 67 78 30 56 12 50 35 37 14 41 24 23 75 66 70 84 19 32 9 13 6 61 45 46 76 85 33 4 22 27 43 62 34 72 81 17 65 60 47 64 52 58 18 25 63 49 3 28 2 59 7 31 29 10 38 16 11 74 73 39 82 69 55 57 20 79 80 36 26 5 8 68 71 53 > 44 1 -0.24 10 0.42 11 0.08 12 0.12 13 0.62 14 -0.04 15 -0.14 16 -0.04 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.14 22 0.14 23 0.62 24 -0.14 25 0.03 26 -0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.23 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.55 8 0.03 9 0.65 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 9 14 16 rings 6 11 12 17 18 19 20 rings 6 25 27 28 29 30 31 rings 6 5 6 8 9 13 15 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 032A204600000001 > 91.6534 > 40.684 > 100830 39 17906454330069256382 10290309 65 18122052375884505276 1100329 8 18267588996830614449 11059845 2 17253402636856493018 138480 1 18410855507636676111 14028597 1 17340439268931313443 14647877 51 18411697720563659746 14932702 115 17840301121940393216 14937079 2 18411422800783300051 15320467 1 18194681694936365628 15326923 133 18202556268972341704 15400415 2 17329992907671878309 15721738 15 15029181401031520998 15927050 60 17837212949485510470 15968369 26 18045773756780612293 16993438 75 17831310401615194154 20028762 73 17621597641346502437 20101258 96 18337962177598641347 21033650 10 17830767282075567374 21133410 171 14887305896819523720 21133410 221 17408192004305127546 21344244 246 18052804026330696143 23516275 137 17828502575467614785 23559900 14 18410003352235468427 4394409 98 16817960817561399204 463206 1 18123474878180587744 550186 7 17840872876113204278 6700243 42 17843151167037459582 9961470 85 18341039740710174609 9980921 221 17905914495672242038 > 609.26 12.11 10.08 0.78 1.64 10.31 0.04 -16.82 -0.09 6.21 -0.25 0.03 0.24 2.47 > 1311.158 > 335.8 > 2 5 10 $$$$