6453452 -OEChem-05042416343D 53 56 0 1 0 0 0 0 0999 V2000 -1.9502 1.8385 -1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 0.4804 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0695 0.9952 1.3054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 0.0226 -1.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 3.6401 1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -1.4797 -0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 2.4302 0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 3.2147 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7679 -0.1791 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -5.6075 -0.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 1.2805 0.8817 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2477 0.1852 -0.0667 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7095 2.6487 0.1993 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8927 0.5520 -0.6691 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3256 2.9028 -0.4145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3701 0.1221 -0.2171 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9119 -1.1301 0.4746 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2905 4.1909 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 1.2644 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -2.3291 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 0.8954 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 -0.4545 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7472 1.8851 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -2.9924 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -2.7630 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 -0.8132 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 1.5190 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 0.1729 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -4.0950 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 -3.8656 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -4.5316 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 1.2987 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2011 -0.7699 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 2.6965 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -0.1690 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 2.9987 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 0.0003 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -0.9519 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 4.1587 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 5.0717 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 4.3142 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 1.7221 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1142 0.8038 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 4.4827 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 -2.6636 2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -2.2640 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -1.8634 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8656 2.2837 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -4.6049 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -4.2022 -2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 3.3530 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -1.1483 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 -5.9436 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 42 1 0 0 0 0 4 12 1 0 0 0 0 4 43 1 0 0 0 0 5 13 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 19 2 0 0 0 0 8 23 1 0 0 0 0 8 51 1 0 0 0 0 9 28 1 0 0 0 0 9 52 1 0 0 0 0 10 31 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 25 30 2 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 M END > 6453452 > 0.8 > 2 9 13 19 26 16 27 24 12 14 10 23 1 20 17 5 25 7 11 4 22 21 8 18 3 15 6 > 42 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.34 17 0.42 19 0.42 2 -0.56 20 -0.14 21 0.09 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.08 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 52 0.45 53 0.45 6 -0.36 7 -0.57 8 -0.53 9 -0.53 > 4.8 > 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 1 11 12 13 14 15 rings 6 20 24 25 29 30 31 rings 6 21 22 23 26 27 28 rings 6 6 16 17 19 21 22 rings > 31 > 7 > 0 > 0 > 0 > 0 > 1 > 42 > 006278CC00000002 > 92.7753 > 86.368 > 10119406 146 18268154172078690718 10411042 1 17833830847692581094 11014199 57 18049160265616207740 11062273 19 17759795945015700150 11115154 58 17624111095486340383 11421498 54 17559115367995186417 12160290 23 18053349331830120431 12788726 201 17902780096614941106 13004483 165 17908416205993266750 13140716 1 17977947109193256336 13583140 156 16733250301414233384 13690498 29 18123768684467114566 13757389 114 18336001817154651540 138480 1 17257932589790650279 140371 6 17253150238517315546 14363568 33 17548150930668983163 14713325 29 18340486789129349358 14790565 3 18338802187297338776 14856354 85 16515983484077443736 14866123 147 18409163342209989610 15042514 8 18265334095639032871 15664445 248 17407124257385683174 15775530 1 18056508186082882966 15927050 60 18337953390312597738 16087824 20 18338232795594736591 17138139 8 17769614833524209727 19246450 95 17613400417864965408 19591789 44 18337388232233295982 21033648 144 18267574875089207740 21033648 29 18340193108235450312 21120745 212 17904780107933517252 21133410 90 16986043568633230211 21307412 95 17914640293122523750 21478907 32 17978226385199627678 21641784 216 17610347408665387996 21796203 349 15534783378710419256 23558518 356 18117560854200445506 3380486 145 17974583686228649577 3383291 50 18123470471882512394 350125 39 18410573963898816861 3610482 184 17968674821216529318 38695281 34 18267583511645460226 57527306 92 16200163058407704113 6669772 16 18199752432227076350 7164475 11 18049442849074321350 79837 15 18410857663583684467 81228 2 17975963586090293987 > 579.27 9.95 6.56 1.07 11.65 6.26 0.01 -7.06 -1.19 -7.71 0.56 -1.04 0.19 -0.22 > 1267.192 > 310.6 > 2 5 10 $$$$