56962305 -OEChem-04262414093D 51 53 0 0 0 0 0 0 0999 V2000 -1.7815 -2.2925 -1.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2541 2.0685 -0.3444 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.9941 0.2201 -1.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -0.2278 0.6883 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 1.0797 -0.2676 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -1.4982 0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 0.5072 1.4739 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5658 1.0783 -0.6907 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7198 1.2336 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 -0.7917 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7079 1.6436 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 -0.3818 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 -0.6170 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 1.4698 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 -0.5073 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 -2.6117 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1195 2.9806 -1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -1.4630 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 -0.3128 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 0.6242 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 -2.6019 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -3.9367 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4777 -0.1676 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 1.7151 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 0.9241 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7657 1.8650 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 1.6893 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 1.6532 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9258 -1.8868 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -0.4643 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 1.3243 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 2.7383 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9487 -0.7863 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -0.8348 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 -1.6304 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 0.0408 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9675 1.0531 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 1.0763 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -2.5668 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2852 3.4241 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9853 3.2359 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 3.4583 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -2.8509 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 -1.6217 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 -3.3396 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 -4.2124 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 -3.9114 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 -4.7498 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 -0.9100 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 2.4572 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 2.7285 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 15 2 0 0 0 0 7 20 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 51 1 0 0 0 0 M CHG 2 2 -1 8 1 M END > 56962305 > 0.8 > 1 8 15 13 10 14 4 9 7 6 11 3 5 2 12 > 26 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.33 14 0.27 15 0.45 16 0.3 18 0.54 19 0.09 2 -0.52 20 0.18 23 -0.15 24 -0.15 25 0.13 26 -0.15 3 -0.52 4 -0.81 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.42 7 -0.63 8 0.91 9 0.27 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 3 16 21 22 hydrophobe 6 19 20 23 24 25 26 rings 6 4 5 9 10 11 12 rings 6 6 7 15 18 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 03652D0100000001 > 71.9444 > 50.858 > 10319926 262 12180382644914547096 10674148 151 15985113985271504049 10906281 52 18338806611408897417 12236239 1 18333446543087655465 12788726 201 17901943368403873410 12895836 83 18337109076692139788 12895837 130 17898582135883091196 12954195 1 16917074326315522337 13257819 101 17603574215053239013 13257819 37 18342463685186685014 13540713 5 17628637454044119699 13583140 156 17676773097923853435 13782708 43 13470392393054415877 14767858 380 18272356595412858567 14840074 17 18113621187678816997 15163728 17 18339096929343163342 15183329 4 18342465811949526100 15475509 35 10807061899678856973 15961568 22 17968376745669707773 16752209 62 18130218380557114882 17492 54 18411699902338883793 19784866 240 13039194722802140928 21033648 144 17894908546673778453 21033650 10 16701476584166325552 21344244 181 15626220251460103671 21637258 2 12607403273632404684 21756936 100 17677335060267041376 22122407 14 17677333801130181608 22849339 104 17774443909477563318 23366157 5 18050570642635201283 23559900 14 17056108516583099263 2838139 119 17967524653848080908 3004659 81 18271806766732628386 3472631 163 18334299803256203980 3759504 43 18335136522698891907 4058900 60 18335989662180581307 463206 1 10519692402123800340 474 4 18336827494014303274 57724786 102 16805605941135419332 6034566 193 17969798551721788468 6898599 12 18121509213546569172 7970288 3 10519989248936279996 > 492.55 13.27 3.35 1.45 1.45 2.27 -0.01 -13.55 6.24 1.23 0.84 0.29 -0.04 -1.69 > 1041.256 > 277.6 > 2 5 10 $$$$