60190390 -OEChem-04192419523D 67 71 0 1 0 0 0 0 0999 V2000 0.4460 4.2340 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5665 2.1949 -1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9378 -1.1156 -1.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -5.1653 0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 2.5232 -0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 0.0564 -0.7739 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 -0.3602 -0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 -0.5170 0.4861 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 0.3345 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 1.7940 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 -0.2971 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 -0.4471 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 0.3558 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 1.9492 -0.4277 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2723 0.4660 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 4.4194 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 0.0553 -2.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.7996 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 5.3199 2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 3.9996 2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 3.7233 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 -1.6501 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 -1.6554 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 2.3511 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 -2.8757 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 -0.5652 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 -2.8166 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 -4.0448 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 -4.0144 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 -1.1045 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2668 -2.5662 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1930 -0.3133 1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 -5.0678 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 1.7664 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 2.3717 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -0.3988 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -1.5087 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -0.6533 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 0.9980 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 2.3130 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 4.7486 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -0.5713 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 1.0784 -2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 1.8601 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 0.7125 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 6.2166 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 5.4231 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 3.2152 2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 4.0081 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2773 -0.0619 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9206 1.7449 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 3.4045 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -2.9311 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 -2.7242 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -4.9824 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 2.4609 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -0.1944 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9412 -1.0614 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 -3.0265 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 -3.1391 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 -2.6675 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1969 -0.7315 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 0.7322 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6952 -0.3190 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3251 -6.0749 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 -4.7422 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2072 -4.4385 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 24 1 0 0 0 0 2 56 1 0 0 0 0 3 26 2 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 40 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > 60190390 > 1 > 1 12 8 17 7 22 16 14 13 5 2 9 4 6 25 20 10 19 18 23 26 21 24 11 15 3 > 39 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 -0.1 17 0.3 18 0.3 19 -0.2 2 -0.68 20 -0.2 21 0.63 23 -0.15 24 0.28 25 -0.15 26 0.69 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.3 33 0.28 4 -0.36 41 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.27 53 0.15 54 0.15 55 0.15 56 0.4 57 0.37 6 -0.66 7 0.03 8 -0.73 9 0.18 > 9.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 30 31 32 hydrophobe 5 7 11 15 22 23 rings 6 22 23 25 27 28 29 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 17 18 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966EB600000001 > 82.1679 > 66.147 > 10074138 170 18340772520396980032 1100329 8 18340222876996046401 11049842 53 17833860195667813174 11135609 149 17618481613026416599 11297750 10 18120644988896050989 12202916 173 18200578229704158607 12293681 160 18196350560625590341 12342043 65 17487088646530913630 12403259 226 18192714677329925151 12788726 201 18262817262484619182 13140716 1 18341623662750966477 140371 6 18342469105367100829 14565420 104 17337044689098372681 14844126 61 18334010588189438610 14955137 171 17551524666055965296 15042514 8 18407760352134416095 15775530 1 18051680346694975221 15878777 1 17759850104395067292 15950262 2 14833899897874348985 15968369 26 16528059750539691291 20642791 105 18186800288335819103 20642791 13 17986954042440113285 20775438 99 17262115596712843623 21639891 77 18410855507931991059 21792965 20 18050535686344856851 22956985 138 17687176900073107136 283562 15 18125432013236761181 32027 91 17904196276482852083 3383291 50 18337671915118654523 3633792 109 17756971325276747181 376196 1 17269755711771119356 3886686 26 18264764368891583868 4144715 1 18342175506884071328 4409770 3 18260541209000909751 4616759 239 18268407102649102442 463206 1 17899137388923302250 469060 322 18120674435098016921 6679774 75 17177749673838970722 6697151 62 18126275592089835215 70251023 43 17899700351681789443 79837 15 18194971738183161738 9981440 41 17974853874010460345 > 635.72 11.42 7.75 1.76 25.72 0.92 0.04 -11.23 3.72 -13.21 5.23 0.51 1.42 0.72 > 1360.68 > 351.1 > 2 5 10 $$$$