70714936 -OEChem-04192408193D 54 56 0 1 0 0 0 0 0999 V2000 -3.0715 -1.8436 1.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -2.7585 0.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 -0.4491 0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 1.1058 -0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 -0.1742 0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 2.2239 -0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 3.3409 -0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 -0.1785 0.0023 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6008 1.1668 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 -0.0573 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 -1.2612 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 2.3375 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3963 2.4016 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 -0.6073 1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0312 -1.4343 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 1.0511 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 -2.4875 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -0.2337 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 2.1284 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 0.9258 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -1.4564 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 0.8515 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 -1.5386 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 -0.3835 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 -3.4534 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4593 0.7836 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 1.1568 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 1.3652 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9025 -0.9985 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 0.0714 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7391 -0.9816 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -2.2194 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3215 3.2763 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 2.2531 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 2.6860 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 3.1942 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7107 -0.6820 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 0.1087 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9950 -1.7710 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 -0.5114 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 -3.4587 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8157 -2.6080 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9457 -2.2024 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9946 -2.0942 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -2.3714 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 1.7694 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 4.1771 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 3.4442 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 -4.4027 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -2.8719 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -3.6633 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 0.5425 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2584 1.4420 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 1.2739 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 44 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 5 18 1 0 0 0 0 6 16 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 70714936 > 0.8 > 12 51 89 58 85 68 81 100 30 78 33 87 103 56 96 15 86 10 55 90 77 95 98 31 84 21 65 38 93 22 24 97 82 40 71 83 57 105 73 4 45 67 36 35 102 11 5 66 61 52 17 88 74 27 59 9 69 26 44 14 47 19 39 13 60 79 54 6 80 28 62 43 18 1 64 72 91 7 46 49 8 48 2 94 34 20 32 29 76 63 50 42 41 92 101 75 25 53 37 16 3 70 104 23 99 > 24 1 -0.68 10 0.37 13 0.37 14 0.28 16 0.72 18 0.31 19 0.41 2 -0.36 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.36 4 -0.84 44 0.4 45 0.15 46 0.15 47 0.4 48 0.4 5 -0.62 6 -0.62 7 -0.9 > 7.2 > 10 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 7 donor 4 4 5 6 16 cation 6 18 20 21 22 23 24 rings 6 4 8 9 10 12 13 rings 6 5 6 16 18 19 20 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 043706380000000C > 112.2797 > 50.781 > 10074138 170 16040803497383928304 10595046 47 18411138034896406428 10693767 8 18126266770770523215 11135609 12 17677351513980992425 11963148 33 18337381729965163558 12107183 9 18126011455890505609 12236239 1 17989491839519049201 12596602 18 17275106158315519994 12623949 98 17774449283072663358 13533116 47 18339922735922311267 13544653 18 18336551525427986156 13583140 156 15123511355125062251 13862211 1 18408318883204228130 14341114 176 18339368452569717921 14347332 77 18411415120912127093 14790565 3 18194125346817767988 14931854 50 18040992934426847131 15196674 1 18338797806303570118 15352361 1 18409449163318323121 15361156 5 18261689068648184453 15927050 60 17764870587132775828 17492 89 18341330020126573119 17844677 252 18342182150238615920 17857418 61 18408321090311158921 18681886 176 18341324587172369824 200 152 18342736330106052793 20028762 73 18272086144911237351 20645477 70 18262230127148100957 21267235 1 18411422847236467685 221490 88 18334583468265464568 22393880 68 17968079907842112581 22950370 63 18339645517010336164 23522609 53 18194433088934045012 23559900 14 18410283710404468785 23622692 118 18413103992152574205 3004659 81 18114452466251475845 314194 84 18410860962197799330 335352 9 18193839241533983613 350125 39 18411981377452828645 4015057 19 18261955258306105273 4073 2 18259992556671707618 4214541 1 18410292484927643877 46194498 28 17531242910980821197 5104073 3 18269270175778717472 7970288 3 18266735775328159502 9709674 26 18407763642427043803 > 497.54 15.26 3.42 0.88 3.23 0.4 0.18 9.25 -1.32 -0.91 -0.53 0.78 0.37 -0.28 > 1055.286 > 277.6 > 2 5 10 $$$$