49786538 -OEChem-04262421083D 53 56 0 0 0 0 0 0 0999 V2000 -1.8601 1.9680 1.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 2.3035 -0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5668 -1.9504 -0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -1.4762 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -3.6741 -0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -3.0387 -0.9577 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2855 0.6581 -1.4867 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 -2.0894 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 -2.4842 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 0.2782 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -0.1188 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 -2.0753 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -1.4039 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 -0.7632 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 -3.4359 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3413 1.7191 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 -0.4925 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 -1.6528 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.1702 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 2.5046 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 2.2939 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 -0.9904 2.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -0.0787 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3127 1.1205 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 3.8647 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 3.6541 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 4.4395 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9591 -2.9038 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6723 -0.7492 -1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 1.5506 -2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 2.8527 3.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 0.5842 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 -0.3959 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 -4.2517 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -0.2993 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 -2.3577 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 -3.9720 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 1.6998 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 -1.1837 3.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 0.4317 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 4.5390 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 4.1019 -2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 5.4985 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4831 -3.8268 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 -0.8230 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -1.3958 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 -1.1057 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7718 1.2230 -3.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6271 2.5806 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0466 1.5073 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 3.6336 2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 3.2617 3.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 2.2588 3.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 31 1 0 0 0 0 2 24 2 0 0 0 0 3 28 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 6 37 1 0 0 0 0 7 24 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 49786538 > 1 > 6 58 48 23 25 41 44 37 39 15 26 34 17 50 33 18 42 35 20 21 28 16 24 13 36 19 51 38 55 32 52 12 53 49 29 56 7 22 31 3 57 27 54 46 43 10 14 45 8 40 30 11 1 9 47 2 4 5 > 44 1 -0.36 10 -0.03 11 -0.18 12 0.15 13 0.05 14 -0.15 15 0.08 16 0.03 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 0.57 29 0.3 3 -0.57 30 0.3 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.06 5 -0.57 6 -0.54 7 -0.66 8 -0.2 9 0.14 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 3 4 5 9 cation 5 4 5 8 9 15 rings 6 13 17 18 19 22 23 rings 6 16 20 21 25 26 27 rings 6 4 9 10 11 12 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7AEAA00000006 > 110.9562 > 45.786 > 10670039 82 18410295826501565958 10871710 139 18334301984682819885 11582403 64 15724993530570696661 12788726 201 18336259136871148851 13583140 156 17098336385738929121 13911987 19 18188760781945927591 14347332 77 18342739624304271390 14840074 17 18334870432679566161 14910302 57 17417530336527000526 14932702 115 18269814498501816481 14955137 171 17979087294752682323 15575132 122 18260268559812649463 16994733 274 15792271775343597039 19311894 1 18198639756608693276 19319366 153 17335305292732670829 20642791 105 18193810722518108443 20642791 239 17827641670821410709 20739085 24 16971956186637556179 21049683 271 17898005979110677127 21641784 216 18335133219931799445 21792964 463 17458071456204116261 22907989 373 18338221718108611301 235170 7 14547007743037543944 23558518 356 18190448364695841323 283562 15 18409730681630237815 46194498 28 17703237333962075036 469060 322 18410857672664028537 474 4 17763169246905851641 5048184 11 18264491693854957180 5252454 2 18198914608165331760 5895379 119 18410285918370567250 6034566 193 18263936440224766333 6523845 18 18057055618081554128 > 600.43 11.19 5.55 2.15 11.66 1.35 1.15 2.54 -5.32 -8.27 -0.56 1.77 1.52 -2.86 > 1322.786 > 323.8 > 2 5 10 $$$$