54550096 -OEChem-03292404203D 37 38 0 1 0 0 0 0 0999 V2000 -0.5682 -2.5243 -1.1580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4495 0.0905 0.7066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 -1.0681 1.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 -0.2600 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -0.2133 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 0.7172 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4436 -0.4661 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 0.4608 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 0.4986 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 -0.0194 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -0.9918 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 1.2109 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 0.4962 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -0.7339 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 1.4686 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 0.7746 -0.1986 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9423 0.7257 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 -0.1665 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 -1.2598 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 -0.9648 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 0.7600 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 1.7569 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 0.6205 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 -0.3648 2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 -1.4980 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8699 -0.5175 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 1.2105 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 1.5179 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2612 0.2476 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 1.9857 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 -1.4941 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 2.4324 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 1.7823 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 -0.2941 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 1.0885 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 1.3547 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9418 -0.5248 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 54550096 > 0.6 > 1 29 30 17 13 23 34 9 27 28 7 32 22 6 14 20 26 25 8 31 16 12 10 24 3 18 5 21 19 11 15 33 4 2 > 16 1 -0.18 10 -0.14 11 0.18 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.2 18 0.66 2 -0.65 3 -0.57 30 0.15 31 0.15 32 0.15 37 0.5 4 0.14 > 4.2 > 6 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 18 anion 6 10 11 12 13 14 15 rings 6 4 5 6 7 8 9 rings > 18 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03405E5000000001 > 37.3408 > 30.506 > 11132069 177 17917993884072682253 11370993 70 14333129671665925189 11401426 45 17774999094256485869 11796584 16 17313103042567350563 12107183 9 16447540937520607928 12119455 92 18410853261542892655 12236239 1 18259703411221087436 124424 183 18113896065896496585 12592029 89 18409450258683157571 12670546 56 16660359294615473077 13052359 8 18271522117269073871 13140716 1 18128815437794402864 13167823 11 16877661270696492409 13288520 33 16008748000547971417 13583140 156 17967810591316553465 13675066 3 18186512220410079368 13760787 19 17821734969908636362 13760787 5 18335980943185902300 14289901 80 17095531745913509992 14341114 176 17095250219624071325 14573314 32 16732978700408742851 15209294 21 17060345089060085769 15309172 13 18343586248156886063 15788980 27 17967811652299978631 16752209 62 18271528598316239564 16945 1 18202005438630502996 17349148 13 18060136539703641493 17834072 33 16371014017925783924 17844677 252 16805047302390101501 18186145 218 17561368374230340453 19026448 4 16877660175390297260 20279233 1 18261118461242873103 204376 136 18272091612620330535 20645477 70 17603585201584967050 22182313 1 18198063573391197236 22854114 59 17632861910202754729 23402539 116 17418368099619516429 23536379 177 16660642947003595544 23557571 272 17168142300248727333 23559900 14 17167861967611971448 26918003 58 17749105586732109024 2748010 2 18055360128249154268 3286 77 16009033912257547534 34934 24 18340203119983032284 4072396 5 18340478972277554507 42 15 17095242514299443051 4214541 1 16950279594416804021 465052 167 18260840322833486907 474 4 16773505676695645544 4990 188 15140676960490654616 5104073 3 18270959179830620578 633830 44 17561370594813042869 69090 78 16272207496232881252 7495541 125 18041006197317284897 77779 3 16950284018032632725 8272917 22 17749108851134198122 9971528 1 16988851574842595600 > 360.56 10.53 1.51 1.34 0.11 1.04 -0.09 -2.05 -1.63 0.01 0.26 0.02 0.02 -0.2 > 742.498 > 208 > 2 5 10 $$$$