71268022 -OEChem-05032419113D 52 56 0 1 0 0 0 0 0999 V2000 4.4042 -1.3128 -0.8787 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1247 1.3754 -0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 -1.0312 2.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 -3.8952 -0.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 0.2719 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 -0.1577 0.7837 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1418 2.4059 -1.2593 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 1.7633 0.5913 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 3.0876 -0.7563 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4440 0.8274 -0.0896 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 0.6282 0.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1046 0.0836 -0.6808 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7371 -0.6163 0.9397 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6287 -1.6256 -0.1955 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6089 -3.0835 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 1.3253 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -0.5923 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 1.0398 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 1.9713 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 2.6885 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 2.2257 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 0.8985 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 3.2334 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7786 -0.4863 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9735 -1.2728 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 -0.3854 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7225 -1.0332 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 -2.6737 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8461 -2.4252 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0561 -3.2347 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 1.2915 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1632 0.5788 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7744 -0.4905 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -1.4612 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7435 -3.3029 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5270 -3.3506 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6838 2.1374 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 -0.3337 2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 -1.5188 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 -4.8206 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0011 2.7932 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 3.6772 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 0.9314 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6898 2.9862 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 2.1414 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 4.1384 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8665 1.6221 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -0.6603 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3379 -0.4037 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 -3.3165 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5702 -2.8820 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1702 -4.3147 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 3 13 1 0 0 0 0 3 38 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 16 2 0 0 0 0 7 23 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 43 1 0 0 0 0 9 19 1 0 0 0 0 9 23 2 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 71268022 > 1.2 > 1 74 47 56 99 70 106 27 94 64 98 42 28 92 67 3 45 55 23 102 62 29 87 37 59 80 58 105 69 43 4 91 83 72 40 89 82 14 52 6 104 41 75 20 25 66 44 9 35 26 8 50 17 36 61 88 71 84 76 39 22 79 38 18 7 81 65 11 48 10 49 31 19 97 16 86 51 53 34 60 57 68 63 30 15 93 24 33 101 95 103 96 78 13 73 32 90 21 46 12 5 85 54 77 100 2 > 41 1 -0.56 10 0.03 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 19 0.41 2 -0.68 20 0.37 21 0.18 22 -0.33 23 0.47 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 43 0.4 46 0.15 47 0.27 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.57 8 -0.87 9 -0.62 > 7 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 17 cation 3 5 7 16 cation 3 7 9 23 cation 5 1 11 12 13 14 rings 5 10 22 24 25 26 rings 5 5 6 16 17 18 rings 6 24 25 27 28 29 30 rings 6 7 9 16 18 19 23 rings > 30 > 3 > 1 > 0 > 0 > 0 > 1 > 3 > 043F76B600000001 > 64.7337 > 97.128 > 10571361 74 18413386544655022967 10622 236 18411978105156987799 10939801 23 18057883735352996868 11475781 23 12757149087161968294 11497681 19 18411987932305574084 11607047 403 17911787291501264784 12422481 6 17917429761894259798 12623949 98 18130797716042580758 1361 4 18269276755980656270 13782708 43 17988642956687339370 14068700 675 18410289229368989401 14211702 104 18343026566415478103 14931854 50 18187070772966375179 15183329 4 18186518808568684419 15188451 53 18201996634253696105 15728490 51 18270678783402539820 15728490 83 18336280002450430299 17857418 61 18408045117282785897 18222031 100 18260548913850810040 18608769 82 18267026043036107934 19319366 153 17548421857354189325 20028762 73 18411699872585511142 21033648 29 14404648497476357961 21223535 225 16081354225730604773 21424621 283 9727341438089101476 21774942 28 8069734179960849174 23559900 14 18411412952001804209 23569914 152 11892709648333338394 24771293 8 18334581269928621668 2838139 119 8935001455827784681 3004659 81 18261666091243174033 312425 54 17916591929532958505 3504750 166 18195246607326461720 373842 8 18342178851625287415 397830 11 17917700302047745656 439807 62 18191308376763403491 50009960 94 17824810162805137946 5085150 59 18131348584416431031 5223283 242 11748039202210777288 5874358 3 17896015703607612394 6058803 2 18194428721553880017 6376802 137 18059861679409331313 6431902 208 18412266159970913171 7970288 3 18410011018198015599 96874 4 18341044198970175471 > 564.02 20.05 4.19 1.26 5.49 1.02 0.11 18.67 -1.47 -0.01 -1.06 0.13 -0.09 -1.92 > 1241.451 > 299.9 > 2 5 10 $$$$