67946261 -OEChem-04162400223D 45 49 0 1 0 0 0 0 0999 V2000 2.6328 0.6970 1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 -1.6444 1.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -0.5332 -0.2107 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 -1.4460 -0.9437 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5484 1.7926 0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 -0.7342 0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3291 0.1570 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -0.3261 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -1.5557 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 -0.0084 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 1.2786 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -0.1460 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7447 0.2986 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -0.4045 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 1.9234 -1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6121 1.4372 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -0.3716 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 -0.0498 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 0.4128 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 -0.5009 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 -0.1790 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 -1.6252 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3531 -0.1808 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 1.6919 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 -2.8465 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5457 0.5396 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3804 2.3236 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 -1.3455 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 -1.4897 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 -2.4343 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 -2.6013 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 1.6514 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7260 -0.0816 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 2.8079 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4998 1.9503 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -0.4138 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 0.1192 2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 -0.6500 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -0.1120 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 2.1667 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -2.7016 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 -3.1583 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 -3.6761 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4985 0.1530 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4659 3.3302 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 22 2 0 0 0 0 4 23 1 0 0 0 0 5 26 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 67946261 > 0.8 > 3 42 29 27 38 14 37 35 45 1 28 24 15 47 34 39 19 32 8 33 40 6 16 18 44 25 43 26 5 46 10 21 23 41 4 30 20 36 2 22 7 11 9 13 31 12 17 > 39 1 -0.57 10 0.42 11 -0.15 12 0.09 13 -0.15 14 -0.02 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.15 22 0.01 23 0.23 24 -0.15 25 0.18 26 0.16 27 0.16 3 0.33 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 5 -0.62 6 0.47 7 -0.14 8 -0.14 9 0.41 > 3.6 > 10 1 1 acceptor 1 2 cation 1 2 donor 1 5 acceptor 3 3 4 22 cation 5 2 6 7 8 9 rings 5 3 4 19 22 23 rings 6 12 14 17 18 20 21 rings 6 5 19 23 24 26 27 rings 6 7 8 11 13 15 16 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 040CC71500000003 > 94.372 > 50.941 > 10165383 225 17988647347167276681 10299344 5 18408602556555718079 10554248 39 18268416945933851511 10595046 47 18335138717310791062 10638233 991 18260268563844365972 11796584 16 18131351925431885030 12236239 1 18259984873001659871 12596602 18 17676492744128935017 12730499 353 16298385734883513138 12788726 201 18272093747081881712 13167372 99 18260267400314339132 13533116 47 17023178280922759402 13668630 136 14836118871290055957 13690498 29 17986670587662658623 13782708 43 16701165551747208895 13955234 65 16588292840429143322 14251752 14 18272652324990359164 14294032 229 17344088289772398793 14856354 85 18342178908039461439 15081414 286 16877666777403891436 15183329 4 18201722842451349033 15276724 80 17968091980346842389 1577012 14 18335139786615112621 16990350 14 16477996233285084233 16992828 155 18043246839244721509 17349148 13 12679465308782398727 17844677 252 18131067190252821217 17913733 40 15213017133127616897 18222031 100 15985106314750018106 20511986 3 18410001148578933998 21033648 144 17240480342444616662 21150785 3 18334857246897923599 21298829 104 18187933928096047676 21315764 119 18201447947791557390 21585481 151 8573896549596837116 21792961 116 17703800205661884599 21859007 373 17417234443001978344 22061861 79 15482671281760502349 22122407 14 18261690241185623984 22149856 69 13696151714082215949 2215653 11 15913330191140638804 22224240 67 15936414433945803577 23081809 10 18408035217119294539 23198884 109 18334296470145109171 23522609 53 18336563637062343632 23536379 177 18408885122490843826 23559900 14 17417520410456074923 23569914 152 13896595840089316029 23569943 247 17024574604317929834 2838139 119 17458340875429062044 29717793 49 18412832361472871726 3004659 81 17775564260671423688 3298306 158 17418093208938778863 394071 54 16877948265233978820 397830 11 15503242100665772033 4058900 60 18340778052278446651 4073 2 17749678484199397578 44062 13 17703501203440714247 44880568 143 16343697708449683481 497634 4 18040991899735296791 504579 68 18341038701406392159 5104073 3 16877947182865310032 5265222 85 18129943515012768543 542803 24 18186517700403311675 543368 44 18113620127037821469 58902169 19 18408041819121994782 59755656 215 16271930389385493332 59755656 520 17530966869760361931 6328613 192 18409450288684644461 > 529.85 19.03 2.05 1.45 3.28 0.1 -0.27 -6.55 4.7 -1.48 0.5 0.97 -0.03 -3 > 1198.023 > 279.4 > 2 5 10 $$$$