176863 -OEChem-04252402203D 65 68 0 0 0 0 0 0 0999 V2000 1.2555 2.3026 1.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 1.8493 2.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9041 -0.6215 -1.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -0.3236 0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 1.0953 -2.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 2.1214 -0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 2.3545 -1.9940 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 3.0012 -0.8389 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 2.1027 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3632 3.4964 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2535 1.9480 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 4.1012 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7686 3.3776 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 0.9859 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 2.0653 1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -0.7759 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 -1.0389 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -2.3970 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 -0.8838 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 -3.1071 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -1.4841 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -0.3823 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -4.4808 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -1.5843 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -0.4825 1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -1.0834 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 -5.2053 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 -1.1881 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 -0.1885 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 -2.3251 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1167 -0.3253 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0646 -2.4618 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0968 0.9999 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7778 -1.4620 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 3.4533 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 4.1564 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 1.5251 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 1.3516 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 5.1851 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 3.8994 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 3.4466 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 3.7945 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 0.9989 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 1.1548 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 -0.1451 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -1.7700 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 2.2815 2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 -2.2516 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -3.0241 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 -3.2205 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 -2.4910 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 -1.8914 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 0.0833 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 -4.3705 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 -5.0929 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 -2.0578 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 -0.0874 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1018 -4.6341 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 -5.3618 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3771 -6.1845 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 -3.1161 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6893 0.4441 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5795 -3.3467 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8479 -1.5686 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 2.7921 -2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 47 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 33 2 0 0 0 0 6 8 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 65 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 25 2 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 26 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 176863 > 1.2 > 2 28 12 3 27 16 39 56 53 45 40 55 5 21 34 47 38 29 35 24 50 4 49 43 57 41 10 1 44 13 17 32 22 52 51 7 18 30 20 33 46 37 8 26 36 19 48 23 42 6 31 54 15 9 14 11 25 > 35 1 -0.65 14 0.3 15 0.66 16 0.44 17 0.57 18 0.06 19 -0.14 2 -0.57 21 -0.15 22 -0.15 24 -0.15 25 -0.15 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.46 34 -0.15 4 -0.66 47 0.5 5 -0.71 52 0.15 53 0.15 56 0.15 57 0.15 6 -0.23 61 0.15 62 0.15 63 0.15 64 0.15 65 0.27 7 0.57 8 -0.42 9 0.06 > 12 > 10 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 3 1 2 15 anion 3 5 6 33 cation 5 5 6 7 8 33 rings 5 9 10 11 12 13 rings 6 19 21 22 24 25 26 rings 6 28 29 30 31 32 34 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0002B2DF00000002 > 91.8642 > 50.802 > 10190108 129 17478616063003767603 10864689 126 17899126114939683341 11007060 377 11677179109290293598 11720765 8 18342452596214285088 12166972 35 18271246023717339322 12596602 18 16516795035090924761 13402501 40 18043808917023874869 13540713 5 17844554169764702160 13757389 114 17109897080933655756 13782708 43 18343021099650506815 15961568 22 17896878953300176989 16992752 21 18122919625563656630 17909252 39 18412548703898218904 1813 80 15195573424624473179 19311894 1 18049725122504161477 19611394 137 17100035479360029531 23522609 53 17701286787512555659 23559900 14 18335420162523722923 34797466 226 18262800795722476579 42626532 9 17823157699073764619 44802255 64 17324112668178806948 46194498 28 18408887360269045094 513532 50 17895193359225082914 57527293 21 18201168745454660479 6695519 79 17550692327132215586 6697151 62 18195505035703996910 > 657.19 15.2 5.7 1.66 11.24 2.09 0.47 9.56 -3.82 -12.61 -1.81 -0.22 -0.74 3.2 > 1413.764 > 364 > 2 5 10 $$$$