70473092 -OEChem-05082416143D 56 57 0 1 0 0 0 0 0999 V2000 0.0255 -0.7761 2.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 0.8265 -0.6569 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 -2.3848 0.9966 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 1.4699 2.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 2.2955 -1.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 -0.0398 0.3985 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6418 0.6460 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 0.1102 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 0.0283 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 2.1224 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 0.5908 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -1.5520 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 0.1538 1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5341 -0.6755 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 -0.9793 -1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 3.0595 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2427 1.9478 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 1.1182 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 0.6297 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 -1.9660 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 1.6841 -1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2169 1.1956 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 1.7228 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 -3.3221 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 -3.6956 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 -4.2100 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 0.5768 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 1.7245 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 -0.9574 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 0.1907 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 0.6422 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 2.6145 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6156 -0.7177 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -0.3458 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 -1.7278 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 -1.5480 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0238 -0.4689 -2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 -1.7032 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0752 4.0652 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 3.1480 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 2.7410 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 2.9586 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 1.4534 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2596 1.5944 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 1.0933 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 0.2100 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 -1.2976 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 2.2521 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 1.6974 3.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5191 2.0885 -2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 1.2161 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -3.6860 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -4.3460 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -5.2710 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4037 2.3229 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 2.6771 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 25 2 0 0 0 0 4 13 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 23 1 0 0 0 0 5 55 1 0 0 0 0 5 56 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 70473092 > 0.8 > 1 65 78 34 41 76 80 50 77 81 67 37 82 42 26 52 68 90 86 39 74 70 2 73 43 40 35 87 63 58 83 48 84 6 31 17 91 59 44 72 75 28 51 29 55 18 89 88 30 46 24 71 69 16 85 54 49 21 27 19 32 36 33 15 25 47 14 22 38 56 3 64 53 79 45 13 62 23 57 60 8 12 66 20 7 5 11 4 10 61 9 > 33 1 -0.57 10 0.27 11 -0.14 12 0.17 13 0.57 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 0.16 26 -0.15 3 -0.62 4 -0.8 45 0.15 46 0.15 47 0.15 48 0.37 49 0.37 5 -0.9 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.4 6 0.35 8 0.27 9 0.27 > 8 > 10 1 1 acceptor 1 2 cation 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 10 16 17 hydrophobe 3 9 14 15 hydrophobe 6 11 18 19 21 22 23 rings 6 3 12 20 24 25 26 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0433558400000001 > 107.2904 > 50.758 > 10764073 3 13842193271819587496 11421498 54 18201449055903825297 11578080 2 16957938727801419589 12035759 4 17772484399494651414 12293681 160 17775013383918914832 12422481 6 17903887025867417914 12516196 113 9223235122119831996 12592029 89 18335704927376524842 12788726 201 17685782723793320966 13004483 165 17040909863856671139 13149001 5 17629482166315268584 133893 2 18050874142499124346 13681431 1 17908148676759262602 14178342 30 12540688172925412677 14251757 17 16702311181989608020 14713325 29 18191034605871488011 15163728 17 18115613498579545004 15238133 3 16700331885678206145 15463212 79 18192703660575124388 15502722 9 18337958874399466887 167882 2 18336553720763254398 1813 80 17548702876589293931 18222031 100 11169913892023633800 20197701 30 18413101758637529478 20567600 347 18410858775922620543 20602899 9 18129397032433159338 21524375 3 18041276668455849500 22393880 68 18271810064391455199 23366157 5 18190741916808922999 23419403 2 17684134276379219946 23559900 14 17982716486139971027 298252 57 18261954158403801496 394222 165 18337388253887929290 404807 78 17901369402408054759 44802255 64 18119552040099538566 46194498 28 18119526540588674917 57724786 102 17979359651629900529 59755656 520 17985856876100967458 81228 2 17263258027426502835 > 509.27 8.99 4.17 1.91 2.28 4.47 0.69 -8.61 -2.72 -1.36 -1.07 0 -0.06 -1 > 1064.153 > 288.4 > 2 5 10 $$$$