156367564 -OEChem-12282220013D 50 51 0 1 0 0 0 0 0999 V2000 1.1845 -0.5902 -1.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -2.1882 1.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 -0.0113 2.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 -0.3748 0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 -1.5987 -1.0210 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3946 -0.8453 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -2.5249 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -2.4240 -2.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 -0.5648 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -0.0516 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 -1.4449 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 -2.4573 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 0.5149 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 0.4145 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 -1.3393 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 -0.3616 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 1.5724 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 0.6783 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2344 2.7673 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 1.9179 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 -0.2575 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 3.8245 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 2.7516 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0152 2.5930 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -0.1573 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 -1.5471 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -3.2774 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 -2.9334 -2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 -3.1800 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 -1.7781 -3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -0.7109 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 0.6437 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 -3.1378 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 1.0970 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 1.1577 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 1.9338 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 0.1135 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 2.4494 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 3.2201 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 3.4150 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2441 4.6677 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 4.2058 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 -3.0566 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.6060 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 3.1384 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 2.2163 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6649 2.8356 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 3.5183 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 1.9529 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 0.0587 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 43 1 0 0 0 0 3 21 1 0 0 0 0 3 50 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 12 2 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 156367564 > 0.8 > 1 29 8 30 18 12 17 5 31 36 21 2 37 22 23 33 24 3 39 15 20 26 38 27 7 25 6 28 13 35 10 4 16 11 14 19 9 32 34 > 26 1 -0.36 10 0.14 11 0.03 12 -0.18 13 -0.14 14 -0.15 15 0.08 16 0.09 17 0.14 18 -0.29 2 -0.53 20 -0.28 21 0.63 23 0.14 24 0.14 27 0.15 3 -0.65 33 0.15 34 0.15 37 0.15 4 -0.57 43 0.45 5 0.42 50 0.5 7 -0.29 9 0.08 > 6.4 > 9 1 1 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 20 23 24 hydrophobe 3 3 4 21 anion 6 1 5 7 9 11 12 rings 6 9 11 13 14 15 16 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 0951FACC00000001 > 67.4495 > 45.757 > 10319926 262 18113896049017314610 10369192 42 17701833308757301968 11132069 177 18114473326660277907 11578080 2 18340769235301126657 11595378 159 16950566631528975380 12363563 72 11747197071014655418 12403259 415 18410016498649716054 12633257 1 18042399313141374848 12760667 363 10665766886019095560 12892183 10 17603856815385260034 13140716 1 17752513081099990947 13544653 18 11674870092290847806 13965767 371 17026269991070626029 14081887 123 18187937200343830931 14178342 30 17749676186159544735 14787075 74 18270958054844574435 14950920 106 17097192060797413936 15131766 46 17418374727049707457 15295992 7 18045782286612308619 15342168 16 17917999403195464582 15806764 133 18055091872949672191 16110190 28 17973155421279127180 16752209 62 17823438014973696799 16945 1 17895779334482763015 17349148 13 17240204339567620407 1813 80 13912592832888961426 18186145 218 18127422163304748151 18393751 57 18190741023439609258 193927 3 11963660076937844096 21033648 144 18201719591667164078 21033648 29 18335706009544603500 21049683 118 17243292713464902313 21120745 212 16684291570249723478 21344244 181 9006483946099759041 21401589 2 18200303467982779752 21475661 188 18339071571877749372 21756936 100 18195234749855044128 23559900 14 17970355814885770134 268830 7 17773891813228135243 2838139 119 18271792554548598276 474 4 18059579126358885626 49207404 50 18333733520181112356 495365 180 18124303909552298783 5081480 168 17558575546567488292 5104073 3 17968939656572108803 5486654 36 11242238611699852852 56638632 10 18058725960870431857 57724786 102 17702678635087279801 6004065 56 18190744340114554475 6086070 43 18124030126693157958 633830 44 17560533801987126207 7808743 9 18122344851089755008 7970288 3 12757690034067232544 90316 7 16443339849613911494 9981440 41 18338784689346925946 > 470.43 10.68 3.81 1.67 4.83 2.44 -0.09 10.47 3.37 0.8 -0.43 -0.12 -0.58 3.26 > 987.067 > 267.1 > 2 5 10 $$$$