67174 -OEChem-04252420593D 39 40 0 0 0 0 0 0 0999 V2000 4.1326 -3.0902 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -3.7135 -1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 -0.1492 -0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 4.2859 -0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -0.4372 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -1.6607 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.3578 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 0.8583 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 -0.6654 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 -1.7896 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 0.6627 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 1.1634 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 -1.3138 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 1.6266 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 -2.9640 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 0.7338 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 2.3312 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 -1.2429 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 2.7944 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 -0.2189 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 3.1468 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -2.5944 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -1.6211 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5128 0.1357 2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 -0.7627 2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -1.5927 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -1.9598 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 -0.8954 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 1.4176 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 0.5434 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -2.1323 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 1.3995 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 1.5375 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 2.6007 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7746 -1.9880 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 3.4216 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -3.8511 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8769 0.6198 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 4.7262 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 37 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 38 1 0 0 0 0 4 21 1 0 0 0 0 4 39 1 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 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 32 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 M END > 67174 > 0.8 > 1 7 4 3 6 5 2 > 30 1 -0.65 10 0.06 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.08 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.45 39 0.45 4 -0.53 5 0.29 7 -0.14 8 -0.14 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 9 hydrophobe 3 1 2 15 anion 6 7 11 13 16 18 20 rings 6 8 12 14 17 19 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001066600000001 > 71.9217 > 40.652 > 11045515 52 18120941607410664190 11101153 10 18120108195732039926 11640471 11 17247222715229004893 11833330 49 17904201425862679594 121448 382 17552923240128931785 12173636 292 17618215552122237173 12500047 106 17618226547692663036 12788726 201 17684372754691693642 13004483 165 17979349759723878446 13009979 54 17988371347498233179 13149001 5 17968394388989034795 13590594 115 18120101580733259153 13681431 1 18337679628721714538 14181834 199 18343869900370753390 14910302 57 17196302811877149382 14955137 171 17907605552680380643 15502722 9 18338237184175262283 15842332 3 17917446315072394473 15906896 17 17033311684541620290 167882 2 18263647423828133668 16945 1 18409456898522891873 17539 30 17617375083036163886 17980427 23 17560233596995491953 1813 80 18265328409044447410 18915476 22 18192450747041547811 20600515 1 17485372166417624112 20602899 9 17695083479719868280 21524375 3 17682385198234618833 2255824 54 18411701019008995670 22907989 373 17473275271085795998 23366157 5 18334569174482460619 23419403 2 17769906053370173216 23557571 272 18052258389189964990 23559900 14 18271230686763541875 23566358 27 18339083791228550375 25222932 49 14682086277125528447 283562 15 17829613855701829202 298252 57 17685206566440794848 312423 11 18272377469091125355 4017518 198 18057043726467000796 4409770 3 17255955676489382255 458136 41 18194977459163768873 46194498 28 18261941999678473631 474 4 18042676385666019137 497634 4 17200238020112311794 532947 4 18339655541901913588 57262259 84 17763745395109254838 6443956 14 18410852123270999132 6992083 37 17840602400483642201 7364860 26 18341607139921822195 81228 2 17760102717629359114 84936 182 18199752612172395881 84936 31 18270385196211716614 9981440 41 17977943810668962041 > 408.69 6.65 4.49 1.39 8.32 0.29 0.42 1.08 -1.76 -8.04 -1.51 -0.19 -0.26 -0.37 > 877.329 > 225.4 > 2 5 10 $$$$