52098575 -OEChem-04232415573D 52 55 0 0 0 0 0 0 0999 V2000 2.4024 -0.3545 -1.6138 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 -1.4276 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 3.0074 0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -4.5180 0.9712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 3.1521 -1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 -2.5347 -0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 -1.5708 -0.6648 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 1.1628 -0.2636 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 -1.5785 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -2.6288 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8516 -2.6112 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 -2.2970 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 -3.6193 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8902 -1.1860 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 -3.6200 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -0.9150 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6047 0.3677 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -0.6650 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 -1.6970 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8593 0.8684 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8841 -1.1964 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9989 0.0863 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 2.4608 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 2.9852 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 2.8399 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 2.4983 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 3.2686 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 2.2402 1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 3.0979 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 2.0693 1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 2.3152 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 -2.6746 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2167 -3.4731 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4072 -2.9843 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -4.4366 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2724 -0.6411 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 -1.2927 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 0.3489 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5574 -2.6947 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 0.7354 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0338 1.8490 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7718 -1.8044 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9765 0.4750 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 2.3178 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 4.0000 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 3.7620 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 1.9028 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 3.4413 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 1.6002 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3544 1.2708 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 2.9529 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6577 2.5751 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 13 2 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 8 40 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 52098575 > 1.4 > 1 39 80 57 29 83 13 3 63 95 85 66 44 86 94 97 81 76 7 68 6 22 96 16 55 2 88 41 45 20 32 54 47 10 5 15 93 43 11 53 34 4 70 48 60 77 38 67 23 14 75 89 90 73 31 87 9 62 25 64 18 56 84 36 82 91 69 78 74 79 30 92 61 49 33 72 17 58 8 51 12 59 28 26 46 35 27 37 21 65 42 19 40 71 52 50 24 > 42 1 -0.24 10 0.03 11 0.42 12 -0.04 13 0.62 14 -0.04 15 -0.14 16 0.08 17 0.12 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 0.34 25 0.08 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.14 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.23 7 -0.62 8 -0.55 9 0.65 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 9 12 14 rings 6 16 17 19 20 21 22 rings 6 25 26 27 28 29 30 rings 6 6 7 9 10 13 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 031AF60F00000001 > 94.1314 > 45.76 > 10864689 126 18268433425548967831 114674 6 18412262869540550984 12104220 1 17040901076981539082 12156800 1 15722179948538555726 12422481 6 18125691657226418936 13402501 40 18340488962308389192 13617811 41 18187930625060501445 14931854 50 18337683996582019102 14932702 115 17909264681167060928 15968369 26 17903322976033343268 17093844 170 18268432502532438464 20642791 35 18411699847258117481 20721686 56 18338516442674483194 20764821 26 18337953492879220148 20775438 99 17758634964438587229 21344244 246 18267287915871679487 23559900 14 18334296457503210061 238918 7 18199453545457734904 3298306 158 18199466756481556289 392239 28 18412267215878363514 4093350 32 17346331405572679661 4394409 98 16239816665352416740 484989 97 18338811048146718982 5047190 48 17691119761840746016 508706 21 18194681690240653886 5265222 85 17977950408018932940 532947 4 18339640144291117827 56638632 33 17610617518636035890 5776283 40 18191885615825248724 59755656 215 18342739666947852384 6823239 73 18411413982007698777 > 603.39 11.1 5.95 1.38 9.92 1.55 0.07 -1.16 -0.6 -4.24 0.94 -1.42 -0.41 2.49 > 1296.517 > 333.2 > 2 5 10 $$$$