69919752 -OEChem-04162405473D 53 56 0 0 0 0 0 0 0999 V2000 0.4464 2.5474 0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 2.1807 2.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 2.1110 -0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8284 0.1411 -2.8487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3405 -0.5322 1.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -1.6666 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -1.7708 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 -0.3238 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 0.3488 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 -2.8070 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 -0.2110 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 0.3041 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6844 -2.9632 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 -2.8012 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -4.0066 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5164 0.5377 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 -4.0813 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 1.7221 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 0.2993 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 0.9161 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 -3.4563 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 -0.0134 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 1.7816 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 0.9063 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 1.5230 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5228 1.5181 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5727 0.6794 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8419 2.4743 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 1.9234 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 2.7189 -1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 0.3289 2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 -1.1377 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -3.0385 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 -3.3534 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -1.8037 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 -4.8988 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 -5.0228 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 -0.1743 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 0.9265 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 -4.5036 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 -3.4299 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -2.9350 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 -0.9846 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8586 2.2214 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 0.8990 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 1.9794 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2570 3.4422 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 3.4795 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 2.4732 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3925 0.7542 -3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9396 3.1408 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 3.5504 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8900 1.9807 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 48 1 0 0 0 0 2 18 2 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 27 1 0 0 0 0 4 50 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 21 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 49 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 69919752 > 0.8 > 1 20 19 14 15 21 22 3 18 5 17 4 11 8 13 16 12 7 6 10 2 9 > 41 1 -0.65 10 -0.14 11 0.4 12 0.05 13 -0.15 14 0.14 15 -0.15 16 -0.14 17 -0.15 18 0.81 19 -0.15 2 -0.57 20 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.5 49 0.15 5 0.05 50 0.45 7 -0.15 8 -0.05 9 -0.24 > 6 > 11 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 donor 1 5 cation 3 1 2 18 anion 5 5 6 7 8 9 rings 6 12 19 20 24 25 26 rings 6 16 22 23 27 28 29 rings 6 6 7 10 13 15 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 042AE40800000001 > 90.686 > 55.97 > 10165383 225 18338530732842956585 105312 117 18335989756458696364 10675989 125 18122348982025413041 11285246 1 17698985603431742895 11477941 20 16760882969977865534 11578080 2 18187376427991810574 12293681 160 18060142028651189233 12422481 6 17676475143263363012 12788726 201 17901097835002829514 13103583 49 8502375598367254285 13140716 1 17406001024732860851 13149001 5 17985817370738889825 13383661 66 15696309822737492087 13690498 29 17834968838053103414 13911987 19 18411425041822915705 14068700 675 17769361739322430370 14294032 229 18339653359969161619 14713325 29 18044101369741503635 15163728 17 18334866008356790839 15439362 3 18265052444557788932 16752209 62 18124593347783575890 167882 2 18337113363117168834 20642791 105 18193833975777107650 20715895 44 18190734246044629705 22182313 1 18339662099521065051 22393880 68 17632280286259492617 22907989 373 17975977892848065703 23559900 14 18270398274682980706 394222 165 18114454561641863235 4409770 3 18196095662173264347 46194498 28 18046334250772435061 463206 1 18129932374510862287 469060 322 18191884524824193779 > 588.93 10.82 4.7 1.7 0.9 4.92 0.45 -11.42 5.5 2.47 0.65 -1.13 -0.98 -0.75 > 1304.777 > 317.4 > 2 5 10 $$$$