5378015 -OEChem-10091916013D 44 46 0 1 0 0 0 0 0999 V2000 -1.8109 1.7205 0.0538 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0034 0.1511 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 0.8055 1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 1.4055 1.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8005 1.0910 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.2325 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 -1.2923 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 2.6301 2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 2.4987 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 1.2461 -1.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -0.8584 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 -1.9702 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 1.3964 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -1.9047 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 2.1412 -2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -0.7853 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 -3.2682 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 1.4694 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -3.2028 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 0.3785 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 -3.8845 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 1.6318 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 0.1432 2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 0.6626 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 3.4429 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 3.0163 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 2.3789 3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 1.9732 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 3.4928 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 2.6578 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 0.6993 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 -1.7707 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -1.5232 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 2.2768 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 -1.4289 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 2.2015 -3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 3.1715 -2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 1.7343 -3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 -1.6320 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 -3.8008 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 2.3781 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -3.6835 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4068 0.4365 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 -4.8954 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 13 34 1 0 0 0 0 14 19 2 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 20 2 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 5378015 > 0.6 > 2 3 1 4 > 30 1 -0.84 10 -0.29 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.43 20 -0.15 21 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 0.37 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.04 6 -0.14 7 -0.14 9 0.37 > 2.8 > 5 1 1 cation 1 15 hydrophobe 5 1 2 3 4 5 rings 6 6 11 13 16 18 20 rings 6 7 12 14 17 19 21 rings > 21 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 00520FDF00000002 > 80.1312 > 25.373 > 104564 63 18267869569400047294 10871710 139 17681014077449742548 11101153 10 17608932329165049452 11578080 2 17839165656550947849 11582403 64 16084991310767279565 12173636 292 18201441337705305608 12423570 1 9353571681273553903 12553582 1 17766844197166115954 12592029 89 17756126913331236449 12643181 29 18126581029411926582 12788726 201 18201143442820598423 13004483 165 18195522825263104674 13132413 78 17548992499197579697 13134695 92 17550104101295937839 133893 2 17403723459435856515 13681431 1 17179109116533143415 14787075 74 18202556281419484245 14817 1 10860412303780706789 14863182 85 17908187293400623651 14955137 171 17118079611559335770 15309172 13 18265901241854617416 15490181 8 18127986208279268090 15906896 17 17989211438336799502 16945 1 18337669840285440625 17980427 26 17552091601316654580 1813 80 17831598826255619718 18915476 22 17542774322967008805 20600515 1 18051705639108528246 20602899 9 18266154185120682460 21524375 3 18189325780181159456 21756936 100 17917441891219695488 22112679 90 17333974169806764923 22149856 69 17331742982628474529 22907989 373 18270693089632641644 23419403 2 17479429675510593549 238 59 17539380177441846604 298252 57 17464217622876163772 4340502 62 18196940964057420737 474 4 17911242710848070320 81228 2 18116697702743255138 8272917 22 17764873494213744433 9981440 41 16984011572133355690 > 427.19 4.76 4.28 2.03 7.09 2.83 0.59 -0.7 -0.65 -4.66 0.41 -1.47 -1.61 -0.34 > 918.938 > 235.6 > 2 5 10 $$$$