51403952 -OEChem-04232418023D 44 46 0 1 0 0 0 0 0999 V2000 -1.8323 -0.0160 2.0667 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 1.2219 -2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 -1.3438 -1.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 0.7483 -1.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 2.0906 -1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 0.7352 1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 2.4075 -0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 0.9897 -0.2305 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 1.3498 0.7337 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 1.5002 1.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2362 -0.8387 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0787 -0.3347 -0.2908 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7682 2.0027 0.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4050 1.4021 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 -0.4210 1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 -2.3561 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3500 -0.2202 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 1.4512 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 0.6871 0.6317 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8369 -0.7522 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 1.3770 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 -1.7348 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -1.0894 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -3.0549 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 -2.4093 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -3.3921 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 2.2715 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -0.9617 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 3.0933 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7182 0.6600 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 -0.9126 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 -0.7096 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 -2.8680 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -2.6821 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 -2.7103 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 0.7973 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 0.6929 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4013 -1.2892 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 -1.4865 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 -0.3407 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 -3.8198 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 -2.6715 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0311 1.1914 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 -4.4195 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 M END > 51403952 > 0.8 > 1 38 29 15 46 31 22 2 41 24 37 9 39 19 42 43 23 5 45 25 14 44 17 28 36 27 13 11 18 21 8 26 32 12 35 20 40 34 16 30 7 10 6 47 33 3 4 > 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 > 6.8 > 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 03105CB000000001 > 69.6724 > 66.337 > 10074138 170 17692220330636307866 10366900 7 18131066086404171176 10498660 4 17023198075704599399 11112241 14 17987226918838939617 11488393 25 18269845225214803702 11595378 159 15626502778724815425 12166972 35 12757145788284544396 12553582 1 18263374585418907722 12596602 18 16630240411055150138 13224815 77 18334021570615713754 13533116 47 18131068212871625841 13544653 18 18413109463476659533 13583140 156 17989484121621730321 13911987 19 18194126441586340940 14251757 17 17968089799051724283 14659021 117 16609967246465061426 14863182 85 18338808896310139740 15375358 24 18041273343950624473 15635459 17 18335700499138602846 17138139 8 17342070934731802511 17357779 13 18261402104487309675 17818456 19 17772199600398396833 1813 80 17313684727516327945 200 152 18340198691449834953 20645477 70 18412536596237757436 20693207 138 18189904110612811390 20775530 9 18120102680060263854 21285901 2 17968921051206357757 21315764 371 17631440349089786362 22182313 1 17967258611147385027 23557571 272 17458635531048513113 23559900 14 18334294258231923864 23598288 3 17059212527564573504 25222932 49 17701809119448887111 4280585 95 18047747097381597522 46194498 28 17605286262137246317 463206 1 17836082647785847711 474229 33 18338515361181494880 6287921 2 18264793058824897254 6913067 236 18262503884274568756 9709674 26 18336263448907291000 > 493.74 10.29 3.21 1.75 1.67 1.69 -0.11 1.68 -0.75 -3.44 -0.34 1.62 0.24 1.13 > 1042.775 > 278.6 > 2 5 10 $$$$