53245633 -OEChem-04242401183D 67 70 0 0 0 0 0 0 0999 V2000 -3.2237 -1.1976 -0.0225 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 -0.8019 2.0190 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2544 -2.7915 1.4480 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 -0.2729 -2.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 3.1372 0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 1.4923 2.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1055 -1.1659 -0.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 -0.7833 -1.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 1.4419 -1.1632 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4941 2.0601 0.2275 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -2.1915 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 -0.3567 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 0.9830 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 0.0996 -1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 -3.0875 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 2.3780 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 1.9563 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 -2.7342 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 -1.2492 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 2.2285 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 1.4249 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5009 -0.8112 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5567 0.5258 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 -3.3372 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 -1.8037 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.9038 -1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 2.4143 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 1.9509 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 1.7648 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 2.2754 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -3.0098 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -1.4763 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 -2.0794 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 1.8068 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8359 1.9822 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4406 0.5918 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -1.7269 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5156 0.1269 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1816 -1.6679 -2.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -2.5210 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -2.2977 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -3.0762 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -4.1291 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 2.1981 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 3.4151 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 -2.3006 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 2.4664 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2244 -1.5168 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3196 0.8683 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 -4.0613 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 -1.3297 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 1.7481 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 2.6755 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8341 1.4782 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 2.4288 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -3.4835 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 -0.7513 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8181 2.2703 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4412 2.7190 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8547 -0.1351 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 0.5814 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 2.3716 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1252 0.8236 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5132 0.0761 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6464 -2.6569 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1805 -1.7670 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7976 -1.0128 -2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 14 2 0 0 0 0 5 17 2 0 0 0 0 6 34 2 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 62 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 31 1 0 0 0 0 24 50 1 0 0 0 0 25 32 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 37 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 38 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > 53245633 > 1.2 > 1 60 76 45 36 21 14 88 80 25 50 48 51 26 81 83 12 43 72 71 91 74 3 20 61 92 5 70 58 42 40 56 54 82 22 90 52 23 53 2 57 75 44 66 84 28 39 68 34 69 15 94 77 63 41 31 19 27 6 16 73 30 78 55 38 13 37 32 4 87 65 85 33 67 46 35 79 64 89 11 17 10 62 59 18 86 49 8 24 47 93 7 29 9 > 51 1 -0.34 10 -0.73 11 0.3 12 0.12 13 0.09 14 0.69 15 0.14 16 0.44 17 0.54 18 -0.14 19 -0.15 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 0.54 35 0.3 37 1.16 38 0.28 39 0.28 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 62 0.37 7 -0.56 8 -0.48 9 -0.42 > 12 > 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 12 13 19 21 22 23 rings 6 18 24 25 31 32 33 rings 6 20 26 27 28 29 30 rings 6 8 9 12 13 14 17 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032C76C100000001 > 91.6748 > 45.698 > 11479125 193 15911330278474624832 11513181 2 18128543657060578839 12422481 6 18260561004072641128 12596602 18 17560520599479256617 12633257 1 18408886227094303304 12645989 146 17907869404911676718 12838863 1 18335127683434669962 13140716 1 18335145301954617716 13165054 235 18268973359395337663 1361 2 18410297969421058771 13811026 1 18335136505861627927 13947947 19 18334304179796106598 14394314 77 18270402690141839889 15968369 153 18342183280036320497 16067690 210 16270537226570082224 20028762 73 18343302535323132998 20715895 44 18411420618043355426 20764821 26 18409740581719486596 21033648 29 18201704186089147706 21197605 99 18413388752251758870 21304304 249 18187929418263555800 24893992 56 17530960333311123947 24941158 1 16629144074099478454 3383291 50 18335425690468432291 392239 28 18271527499005020368 4093350 32 17345761767606280501 4340502 62 18342740672054569688 469060 322 16950557788397229158 508706 21 17895487911791536870 513532 50 18059022662022593550 6004065 56 18341046415104819189 6036956 94 17182224050192367516 6371009 1 18410292518922937315 > 742.36 15.62 4.14 1.87 12.2 1.25 -0.28 -0.24 1.49 0.03 -0.28 0.48 -0.04 -0.77 > 1603.293 > 407.6 > 2 5 10 $$$$