10456516 -OEChem-05042414273D 53 57 0 1 0 0 0 0 0999 V2000 -0.4575 0.8957 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 0.6609 -0.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 3.3918 -0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 4.3968 1.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2477 -1.1366 -1.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -4.2413 0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 -0.3546 -2.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 -4.9447 2.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4430 -0.9600 -0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7288 -0.5293 -1.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5491 2.9037 0.7693 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8784 0.7829 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 1.3729 0.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7766 1.4698 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 3.4590 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 2.6993 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 -0.7378 -2.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 1.3291 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 3.2185 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.7160 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 0.7480 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 2.5341 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 -0.4672 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -2.4443 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -2.0636 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 0.4790 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7542 0.4445 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 -3.5315 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 -3.1508 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3048 -0.0949 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9735 -0.1294 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -3.8848 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 -0.3990 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 -0.4335 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 3.2700 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 1.0063 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 3.3722 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 4.5167 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -0.0570 -3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -1.7605 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 2.9333 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 3.0381 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 -2.1755 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 -1.5076 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 0.7164 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 0.6520 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 4.6735 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 -3.4137 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7002 -0.3608 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 -4.9555 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4482 -0.7504 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -5.0393 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9675 -1.0999 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 11 1 0 0 0 0 3 42 1 0 0 0 0 4 19 1 0 0 0 0 4 47 1 0 0 0 0 5 23 2 0 0 0 0 6 28 1 0 0 0 0 6 50 1 0 0 0 0 7 30 1 0 0 0 0 7 51 1 0 0 0 0 8 32 1 0 0 0 0 8 52 1 0 0 0 0 9 33 1 0 0 0 0 9 53 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 41 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 32 2 0 0 0 0 29 32 1 0 0 0 0 29 48 1 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 31 49 1 0 0 0 0 M END > 10456516 > 0.8 > 5 42 22 3 19 16 41 2 34 15 4 18 43 1 26 27 24 13 28 7 35 33 14 23 25 40 17 12 31 39 37 9 21 29 10 32 6 38 8 36 11 30 20 > 46 1 -0.36 10 0.29 11 0.28 12 -0.14 13 0.42 14 0.08 15 0.14 16 -0.14 17 0.06 18 0.08 19 0.08 2 -0.23 20 -0.14 21 -0.14 22 -0.15 23 0.66 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 0.08 33 0.08 4 -0.53 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 48 0.15 49 0.15 5 -0.57 50 0.45 51 0.45 52 0.45 53 0.45 6 -0.53 7 -0.53 8 -0.53 9 -0.53 > 3.4 > 14 1 1 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 11 13 14 15 16 rings 6 12 14 16 18 19 22 rings 6 2 10 12 17 18 23 rings 6 20 24 25 28 29 32 rings 6 21 26 27 30 31 33 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 584 > 009F8DC400000005 > 101.7785 > 71.117 > 10032420 55 18335424508613589804 10074138 170 17331641023476739184 10119406 146 17979671995042808446 108634 29 18051132793734949750 10930396 42 18264468686701564288 10940486 97 16682050137860083942 1100329 8 18410284852802349322 11007060 377 18265637437243378372 11387372 6 17907256110495694792 114674 6 18339924917106854161 11607047 403 16698324430664256266 12553582 1 18271807861547978959 12597179 24 17982446298337827808 12788726 201 17983864376353618745 13140716 1 18125156289046745008 133893 2 17098639880902319442 13911987 19 17970086601919279421 14787075 74 18342190955327839572 16114785 44 16262621125387708632 17134984 74 18265318681877413031 19319366 153 18333734623814452958 20028762 73 18059860553806529246 20764821 26 18264495159735121387 20775438 99 17986093335003924559 21197605 99 17696193986569956247 21421861 104 18123204406651484209 22393880 68 18268150859708943540 23598288 3 17909834232543043677 238 59 18335710424607440803 404807 78 17460047394901476195 4058900 60 18337954614103853593 4258327 124 17316514918297493852 4409770 3 15822381140581534433 44802255 64 16518543216093997110 463206 1 18341898523683392741 484989 97 18191604131472697346 57527295 17 18336816486899269221 6669772 16 18338227297439862216 70251023 43 18130796628888190765 86090 222 18190474937847847515 9896288 288 17622152474756214210 > 626.3 9.39 5.8 1.82 10.85 2.27 -0.45 0.84 -4.45 -3.8 4.4 -0.18 0.86 -0.25 > 1404.142 > 327.5 > 2 5 10 $$$$