53301935 -OEChem-05251302553D 44 46 0 0 0 0 0 0 0999 V2000 -1.9212 1.8476 0.5512 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 3.0056 -0.6939 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7426 1.3904 -1.3766 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8305 1.1807 0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 -2.4602 -1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -2.4777 -0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -1.2565 0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 0.4161 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 1.0042 -0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8708 -0.2444 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6424 -0.9197 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 -0.1468 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 1.1573 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7209 1.8890 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9681 -0.5625 1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1497 -0.7450 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -0.5833 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 0.4040 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 -1.8883 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 1.4163 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -0.2481 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -0.3059 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 0.5288 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 -1.1978 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 0.4717 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5840 -1.2550 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3509 -0.4202 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7785 -0.9367 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 -1.9564 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 1.9948 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7097 2.8902 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1509 -0.4848 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2599 -1.8305 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1379 -1.6312 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0590 -0.2844 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7899 -0.0026 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0360 -0.2673 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -0.5234 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 -3.3472 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.7543 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 -1.8529 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3220 1.1218 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0713 -1.9486 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4351 -0.4644 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 20 2 0 0 0 0 3 23 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 19 1 0 0 0 0 5 39 1 0 0 0 0 6 19 2 0 0 0 0 7 21 2 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 53301935 > 0.8 > 1 41 44 30 49 51 24 59 55 36 72 52 66 4 7 38 12 14 10 60 71 67 33 69 9 25 27 64 31 3 37 46 50 42 20 39 54 19 5 8 62 70 45 47 40 18 32 15 74 21 11 6 16 56 68 35 2 61 22 23 53 34 48 26 57 73 13 58 28 17 65 43 29 63 > 32 1 -0.08 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.54 22 0.09 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.19 38 0.37 39 0.5 4 -0.56 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.57 7 -0.57 8 -0.49 9 -0.49 > 6.8 > 12 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 3 5 6 19 anion 5 1 12 13 17 18 rings 6 22 23 24 25 26 27 rings 6 4 10 11 12 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 032D52AF00000001 > 89.6085 > 61.048 > 10050765 1 18054503879310992245 10299344 5 18334577936621504040 10939801 23 18411419562051229540 11315181 36 18335140891308080473 11524674 6 16988559113064963167 11578080 2 12318639600614447667 11646440 116 17775573039109784361 12166972 35 18341051895156353505 12236239 1 18260830384326584560 12516196 113 18408602557004273472 12616971 3 18259981592010629886 12788726 201 18272655601739560160 12838862 33 18341030961342638941 13383668 362 17912351327980386161 13533116 47 17458621161074222474 13685833 64 18259704501778887864 13782708 43 15357991082702822704 13862211 1 18412261748944190861 14068700 675 18272930548498239033 14251764 18 18410012139009906148 14866123 147 18341610486224468655 15021287 119 18260832618094823949 15131766 46 16880210067778577244 15183329 4 18413390942605594550 15537594 2 18334852823145250202 15849732 13 18408040710503629853 18681886 176 18341604945684326537 20511986 3 18334563638907763560 21267235 1 18409733966879019888 21781055 127 17273445866009545409 23522609 53 18118714112659593660 23559900 14 17988070226887930040 23622692 88 18342738533081287085 3004659 81 18408327675181657308 3178227 256 18336278902821926347 335352 9 18341609339720505557 3383291 50 18341895216591068123 34797466 226 17275109461884192576 350125 39 18411982460116831601 397830 11 16414335940070538458 4017518 198 17632861919204783790 4073 2 17604718901352736584 4098825 35 16298653985107247348 4325135 7 18334576842022132636 4340502 62 15913327983970775116 437815 12 14923947851273621959 5104073 3 18058168508511189307 5385378 56 17703242710691826455 54039377 194 18187364269598771602 559249 180 18410008819448774153 59755656 520 17603301578819153723 6138700 20 18409448072887207881 7226269 152 17560803217001411001 999808 66 17749119902359228091 > 522.63 19.69 2.34 1.09 11.6 0.58 0.1 -3.93 3.46 -0.68 -0.52 -0.16 -0.28 -1.91 > 1103.282 > 296.7 > 2 5 10 $$$$