68918382 -OEChem-04232415073D 45 47 0 1 0 0 0 0 0999 V2000 2.6301 0.9130 1.3191 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 2.1316 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8755 2.4382 -0.9658 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 0.2005 0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 0.7979 0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7295 2.0014 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 1.3376 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2682 3.1256 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -1.2069 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 0.9270 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 0.1612 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -1.5536 1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 -2.1982 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 0.0845 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 -0.5001 -2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 -2.8918 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 -3.5363 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -3.8830 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -0.6535 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -1.2381 -2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 -1.3148 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 2.0189 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 2.8386 1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 0.0562 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 2.2904 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 1.7652 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 1.7184 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 0.5765 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 3.7702 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9912 3.7522 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 2.0475 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 -0.7916 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 -1.9428 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -0.4431 -2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 -3.1612 2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -4.3083 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 -4.9248 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 -0.7406 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -1.7517 -3.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 -1.8914 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 1.4360 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 2.6848 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 3.4637 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8531 2.2000 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2723 3.5044 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 68918382 > 0.8 > 1 68 25 30 37 9 40 35 42 7 54 71 15 57 59 64 36 10 8 72 34 39 28 60 47 67 49 69 33 32 48 2 50 38 45 74 66 13 62 51 70 58 12 23 18 6 26 16 29 27 14 22 52 56 46 44 53 21 31 61 5 3 41 43 65 4 63 17 55 24 11 20 73 19 > 31 1 -0.33 10 0.54 11 0.09 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.23 3 -0.9 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 5 0.3 7 0.27 8 0.27 9 0.12 > 7 > 7 1 2 acceptor 1 23 hydrophobe 1 3 cation 1 3 donor 5 3 5 6 7 8 rings 6 11 14 15 19 20 21 rings 6 9 12 13 16 17 18 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 041B9C6E00000001 > 86.9407 > 35.521 > 10906281 52 18051702332431635117 11578080 2 17699043795901561368 11582403 64 17625491879604136952 12160290 23 18041573545390921147 12553582 1 17614869708100569843 12788726 201 17971479747691906803 12930653 34 18264759042995078242 13083527 12 17617658104079729622 13140716 1 18116989992722164603 13149001 5 18126592070748561342 13294875 104 18120934997281915810 13681431 1 17111594717880106099 14022347 108 17609809695771323667 14178342 30 18115024229325041898 14181834 199 17392473299869269479 14468879 13 17987784336948284208 14955137 171 17688871939008313963 16752209 62 18041295334610675211 16945 1 18057332677741960014 17492 54 16451828990194035798 17980427 26 18123447415811382180 18186145 218 18267595602158104005 20600515 1 17609491984002250175 20642791 13 18268986673703984437 20645476 183 17243052044222988054 20832881 197 17695079798822093262 21304303 282 18046310228556202479 22182313 1 17916035736191074820 23419403 2 17843434927262986510 23557571 272 18193851554787956934 23558518 356 18411135878711885317 23559900 14 18267041470558532006 238 59 17418095408204328332 2748010 2 18128554806378395510 298252 57 17099224889791793238 3380486 145 17769944794086264443 3493558 16 16522974427603673517 376196 1 18058431167242197488 4015057 19 17916598531456718478 633830 44 18129095615839365021 7364860 26 17542226757623143627 81228 2 18119550944403160803 9841814 1 16746802065452211499 9981440 41 17774141518373974824 > 461.35 6.34 4.46 2.19 4.3 1.25 0.52 -6.01 -0.87 -3.44 -1.91 1.61 0.95 3.05 > 966.71 > 262.1 > 2 5 10 $$$$