16063768 -OEChem-04162413173D 81 85 0 1 0 0 0 0 0999 V2000 -2.4447 -4.3543 -0.0116 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1154 0.6801 -3.0832 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0466 -1.4007 -2.4752 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5745 -0.0835 -1.6630 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 -0.5464 3.5902 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8030 -0.9993 3.2474 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2641 -2.3011 2.4315 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5897 -3.1073 -1.8468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 2.9622 1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6013 -0.0314 -0.0635 N 0 0 2 0 0 0 0 0 0 0 0 0 4.7975 0.3657 -0.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 1.9286 -0.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 1.4946 -0.7660 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 0.7730 0.9544 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7579 -1.1547 -0.4803 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0154 1.7403 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 -0.3801 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6661 1.4186 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2864 0.8946 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 -0.6009 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4543 -2.0370 -1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 0.6515 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -0.4075 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -0.1384 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 1.1629 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 2.1517 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 -1.2305 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 2.8420 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 2.4384 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -1.5776 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 0.8714 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 1.6471 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -1.9385 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 3.7939 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 3.6921 -1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 -2.6328 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 0.8979 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4897 1.3098 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -0.8426 2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 -2.9937 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 -3.3409 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5494 -0.1883 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 0.2236 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 -0.5255 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2521 -0.1376 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5814 -0.9895 2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6446 0.1486 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4962 -1.7770 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0894 2.5844 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8575 2.1458 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6368 -0.6486 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7877 -1.2089 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9168 2.1378 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 1.9664 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6627 0.6553 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0710 1.4410 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7714 -1.4396 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 -0.1002 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6858 -1.4769 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3810 -2.4663 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -1.4160 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0454 -3.6538 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 3.1865 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 1.6001 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 0.4041 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 0.1196 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -1.6963 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 4.0567 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 4.7313 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8505 3.3685 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 4.2447 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 3.1729 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 4.4416 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 1.1412 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 1.8785 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 -2.9183 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 -1.2513 3.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 0.2122 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 -0.9221 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -3.5475 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0630 -1.3729 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 45 1 0 0 0 0 3 45 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 46 1 0 0 0 0 7 46 1 0 0 0 0 8 21 1 0 0 0 0 8 62 1 0 0 0 0 9 29 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 22 2 0 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 29 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 26 63 1 0 0 0 0 27 30 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 30 39 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 40 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 41 2 0 0 0 0 36 76 1 0 0 0 0 37 42 1 0 0 0 0 37 74 1 0 0 0 0 38 43 2 0 0 0 0 38 75 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 42 44 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 81 1 0 0 0 0 M END > 16063768 > 1.2 > 1 14 32 24 5 26 4 11 21 20 31 2 28 19 12 30 15 22 6 25 29 9 10 17 16 23 8 7 13 3 18 27 > 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 15 0.27 17 0.27 18 0.37 2 -0.34 20 0.37 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.14 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 75 0.15 76 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 > 10.4 > 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 16 17 19 rings 6 10 11 14 15 18 20 rings 6 12 22 23 24 25 26 rings 6 27 30 33 36 40 41 rings 6 32 37 38 42 43 44 rings > 46 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00F51D1800000001 > 165.448 > 55.905 > 10076449 9 10303812120146040204 10462385 53 18059853961543212062 11007060 377 18343582923804817062 11135926 11 17967533437630856745 11136131 41 18042676205251630026 11578080 2 17487330684732263960 12082328 90 15195570100256709276 12106331 60 18334297539523654177 12156800 1 16544339038897108531 12539745 222 16371007447037719931 13383668 90 15430032171724445579 13782708 43 18200041629802196710 13811026 1 18334012812982088212 14340393 34 17703792492006604262 15328829 1 17675917703931960394 15361156 5 18262531415621364014 19301679 30 18193564587187027570 19958102 18 18341336617412812718 23569943 247 17771631153187744510 3383291 50 18335425677319669122 3504750 166 18269273646229349758 4403749 210 18335697213610414956 57527452 28 18059570326646071479 6009941 240 16950277420941676483 6376802 137 17561366196814297497 6691757 9 18131071580047280218 > 864.08 22.32 3.91 2.45 43.83 0.46 -1.07 0.62 0.03 -2.37 0.31 -4.59 0.9 3.02 > 1879.363 > 475.4 > 2 5 10 $$$$