8334 -OEChem-04232420233D 56 58 0 1 0 0 0 0 0999 V2000 -1.0022 -2.0117 -0.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 2.7856 0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 -0.8883 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7957 1.4220 0.1368 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2351 -2.1725 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 0.3256 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2711 1.6148 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5102 -1.0322 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1656 0.2634 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0512 0.3808 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 -0.7975 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 2.7085 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -2.7393 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 -3.2428 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 1.5758 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -0.7853 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 0.4082 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 1.5885 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 0.4206 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 0.1971 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5188 0.1713 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4057 -0.0180 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -0.0102 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7732 -0.1642 1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1217 1.1737 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 2.1193 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 2.2763 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 -1.4052 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6191 -1.7768 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2533 0.1283 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8413 0.4820 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2340 3.0023 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2412 3.5320 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5921 2.5806 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -2.0111 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7421 -3.0228 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 -3.6238 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -4.1199 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 -3.5845 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -2.8617 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -1.7143 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 2.5181 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 1.3736 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 -0.3513 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -0.7488 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 0.9920 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7014 -0.6403 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 1.1101 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 3.4741 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 0.7839 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 -0.9653 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0979 -0.8254 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1387 0.9284 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8282 -0.1574 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6108 0.6557 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5690 -1.1082 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 49 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 8334 > 0.8 > 1 29 37 30 13 20 22 34 12 40 4 15 5 31 35 33 32 23 11 19 26 25 38 16 24 39 6 17 14 3 21 7 2 36 8 28 27 10 18 9 > 17 1 -0.36 10 0.03 11 0.08 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.14 2 -0.53 3 -0.28 41 0.15 42 0.15 49 0.45 5 0.42 6 -0.17 7 0.14 8 0.14 > 6.2 > 8 1 1 acceptor 1 2 donor 1 24 hydrophobe 3 5 13 14 hydrophobe 5 19 20 21 22 23 hydrophobe 6 1 3 5 6 10 11 rings 6 10 11 15 16 17 18 rings 6 3 4 6 7 8 9 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 20 > 0000208E00000001 > 52.9111 > 40.642 > 10 15 18202277027542142144 10299344 5 17967814951858196274 10319926 262 18271235119359396936 10411042 1 17980761859799665679 10577160 183 17968639554480678815 10838868 229 17976253540172172082 11045977 3 18131348631297282088 11135609 201 17773610317341091009 11315181 36 18335415820432651326 11578080 2 12749864745176292321 12035758 1 18270136672635466945 12107183 9 18334014969504557396 12236239 1 17822297902930206100 12616971 3 17168148962080321078 12838862 33 18339357466914137421 13140716 1 18268156524760230981 13540713 5 18118133690651865012 13627175 4 16588853562149437810 13668630 136 14851605475746016920 13673619 4 12107798401342971788 14394314 77 18261391118346270512 14466204 15 18411987974321602563 14844126 61 18338799025732177163 14866123 147 18261679284919192187 15021287 119 16950287308114953164 15348495 7 18201433740445826536 16945 1 18341057423527693359 17093844 174 18130782382808717538 17780758 139 18334008415610868834 1813 80 17022629650321893782 20554085 129 18057591093503703321 20642791 35 18193564363295106766 21150785 3 11239994564824583792 21403212 168 18113899317387056745 22122407 14 15698005167020602938 22182313 1 17914085107662773887 23198884 109 11095887077630286344 23366157 5 17756434016299461069 23402539 116 18342458140716059421 23522609 53 17677921031329936204 23559900 14 18128561300680268470 2838139 119 14620794912042093834 312425 54 18334847334799025490 335352 9 18410298012244573357 3383291 50 18262243317046324603 34934 24 18411141307577031751 4409770 3 17896024473756770389 5104073 3 18266475217400349771 5364581 5 18127682945625081376 5486654 36 17750240364299676202 559249 180 18259983777426257750 58260988 114 16516263945368189307 7226269 152 18272371944909075657 9953998 17 18411692198127299896 9981440 41 18411147926438665771 > 482.17 17.18 2.83 1.16 44.48 0.93 -0.15 -2.74 -8.85 -5.43 -0.13 0.93 0.29 -0.7 > 1009.735 > 273.3 > 2 5 10 $$$$