5283820 -OEChem-04192405193D 68 71 0 1 0 0 0 0 0999 V2000 -4.0781 0.7730 2.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7531 -3.4779 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 -2.8119 0.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 -0.7037 0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 0.6338 0.6915 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0930 0.9209 -0.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1955 1.0114 0.5604 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8220 0.1802 -0.6064 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3618 0.4690 -0.7796 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4965 0.4903 -0.1003 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0900 0.2319 0.5887 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5106 0.0546 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 0.3118 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 1.2768 1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 0.7852 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 1.0662 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 1.0523 1.7275 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0185 -0.4426 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 2.4085 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 -1.2680 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 0.8990 -0.9677 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6052 1.9266 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 -1.9156 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8058 -2.1071 -0.1555 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9990 0.4345 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 0.3426 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 -1.0722 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -1.4697 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -0.4518 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 2.0792 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -0.8739 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -0.6042 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1301 0.5775 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -1.0096 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 0.2385 -2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 1.3037 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -0.4098 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 0.8104 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 2.3458 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -0.2328 2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 1.4434 2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 2.0231 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 0.3731 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 2.1218 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 -0.3352 -2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0509 -0.1055 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 3.0614 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 2.5551 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 2.7953 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 -1.6797 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 -1.3954 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 1.9917 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 2.6704 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 2.0884 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 2.1549 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5806 -2.4858 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 -2.3427 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 -1.8372 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 0.7232 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 0.9758 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -0.6903 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 0.9720 -2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 0.3451 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 0.9659 2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 -3.5710 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 -1.4031 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -1.6218 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2254 -3.0777 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 64 1 0 0 0 0 2 24 1 0 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END > 5283820 > 0.8 > 3 5 6 1 4 2 > 11 1 -0.68 17 0.28 2 -0.68 24 0.28 27 0.06 28 0.66 3 -0.65 4 -0.57 64 0.4 65 0.4 68 0.5 > 6.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 14 16 rings 6 5 6 7 8 12 13 rings 6 7 8 9 11 15 17 rings 6 9 11 18 20 23 24 rings > 28 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 00509FEC00000003 > 95.0858 > 61.082 > 10 15 16558747927877276890 10319926 262 16916797223747173310 10498660 4 13984657100751919637 10670039 82 12973600015605790694 11796584 16 18338230462741257326 12403259 415 14692301625116739268 12422481 6 16056876897777907428 12596602 18 18201716271678524082 12633257 1 15913043278498116724 12954195 1 16226323686864382780 13140716 1 16413776327105941077 13224815 77 17059784437320712981 13583140 156 18202274793204385677 13675066 3 15769505269518106932 13782708 43 18040429980668750850 14211702 104 18342181059655039822 14251751 18 18409445895275953070 15183329 4 14779267484715265912 15188451 53 18201997776556799991 15788980 27 18186805768439794892 17349148 13 18270973430584758164 17780758 139 17917991672438909475 17980427 23 15267051554333574816 1813 80 18342748390664799420 19377110 9 17775002436221142232 20567600 247 18187359931280811130 21033650 10 16806150074119478053 21267235 1 15285655286748668841 21637258 2 18334569153540055666 21709351 56 13118286988124007782 22182313 1 15625407661033836381 22393880 68 14779268648066126440 23379529 103 17098912847834186699 23559900 14 18189886677567773917 23569914 152 16375745078964070126 23569914 2 9365369939811003470 2838139 119 9223220863414095026 392239 28 16630238199258067726 4015057 19 17386013917990420700 484985 159 18272372014583496571 5104073 3 17561084738985320456 531348 171 18041835104335014453 5364581 5 16200136729751848802 70251023 43 17897167034178960973 7237137 82 13262684759172661163 > 552.75 14.15 2.33 2.25 18.27 1.32 0.15 9.54 -5.3 -1.74 -0.82 -0.54 -0.35 -1.35 > 1157.652 > 311 > 2 5 10 $$$$