9879175 -OEChem-04232422223D 44 45 0 1 0 0 0 0 0999 V2000 4.7676 -1.8296 1.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 -1.5379 -0.0103 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8762 0.4695 0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 -1.0214 -0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 2.4844 -0.4543 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 -0.5778 0.3063 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0138 0.0935 -0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4202 -0.4476 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 0.9328 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 1.4341 0.5667 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7993 0.2780 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 -0.8782 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -1.3190 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 -1.2839 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 0.7258 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1817 0.3705 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -1.9303 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 3.5933 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 2.9541 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 -0.6798 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -1.8307 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 0.7167 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 1.7415 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 0.3075 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 1.8301 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -1.8066 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 -2.1744 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -0.7524 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 -1.5140 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 -0.7416 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 -2.2473 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 0.3797 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 1.4662 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 1.2367 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 1.2481 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 -2.8414 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 3.9371 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 3.3468 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 4.4523 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 3.8453 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 2.2451 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 3.2508 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -2.6737 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 -2.3724 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 44 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 43 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > 9879175 > 0.8 > 1 9 13 2 15 5 14 3 10 8 11 4 7 6 12 > 22 1 -0.68 10 0.41 11 -0.14 12 0.1 13 0.28 16 -0.15 17 -0.15 18 0.27 19 0.27 2 -0.52 20 0.13 21 -0.15 26 0.4 3 -0.52 35 0.15 36 0.15 4 -0.87 43 0.15 44 0.4 5 -0.81 6 0.91 7 0.37 > 4.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 3 8 14 15 hydrophobe 6 11 12 16 17 20 21 rings 6 4 7 9 10 11 12 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0096BE8700000001 > 85.1968 > 55.925 > 10989021 7 18411422846809582997 11132069 177 18060136513928926758 11578080 2 17604968413109601372 12236239 1 18186805764440336998 12403260 363 18342736369230146351 12403814 3 18411697664644662857 12553582 1 18411129251772708230 12788726 201 18262247616513295720 13004483 165 18336817620179661392 13140716 1 18270675492919605499 13862211 1 18412822491226958535 14022347 108 18338814346312824190 14790565 3 18340219539031445353 15042514 8 18120932811307079536 15196674 1 18272938223641193799 15342168 16 14907313391850397498 15442244 35 18341333409124625897 15664445 248 18269573761527064900 15848700 24 18272933825404668486 15885798 251 18410573968188074218 1601671 61 18272661142257641533 16752209 62 18264479586231041998 16945 1 18268147544399976206 17349148 13 17917430973328159831 17357779 13 18341036455006958645 17492 89 18191017903334725658 17804303 29 18130792278123093681 1813 80 18409454690957213460 18222031 100 18343302582588657447 19141452 34 17989207062039854079 19591789 44 18341053995373534287 19784866 135 18264194847000013746 200 152 17676486116793943410 20028762 73 17916305116524894111 204376 136 10375869692840987281 20510252 161 18271527481677392904 20600515 1 18273501181946958460 20671657 1 18196096775017998573 21029758 27 18336837462954877685 21267235 1 18342187682066945926 21285901 2 18200886066889367095 21296965 67 18410012139062946028 21421861 104 18117839902220480298 21501502 16 17983295121340428783 221490 88 18048042062549683595 22182313 1 17985549944325742110 2297311 6 18341903939985592334 23184049 59 18272088322643453739 23366157 5 18045781461973332613 23402539 116 18342731897683992231 23419403 2 15044907375981664038 23557571 272 18342462504756337724 23559900 14 17918281956736338062 25147074 1 17842845701063924743 2748010 2 17911811166923002879 3091708 16 9426283059744972304 312423 11 18041851601890025710 314173 41 18337960085706968198 335352 9 18413394220330312373 34934 24 18340486789529385878 352729 6 17907287754891317428 4409770 3 17972865978536189429 465052 167 18336553806362075835 5104073 3 18271812375722436995 7164475 11 18189334568153641702 7364860 26 18054510480496793880 7495541 125 18115035237442395907 81228 2 18269292178679889904 90316 7 18338514132277509656 > 399.62 8.67 3.02 1.01 2.28 2.93 -0.02 -5.06 -1.62 -0.05 0.5 -0.75 -0.27 -0.37 > 837.686 > 227.1 > 2 5 10 $$$$