66870879 -OEChem-04192412243D 47 50 0 0 0 0 0 0 0999 V2000 -2.7271 -3.3886 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 3.4123 0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.2609 -0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 -0.2125 1.4639 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -0.7557 2.6982 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 -2.8440 -1.7919 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5925 0.6889 -0.9873 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8357 2.3820 -0.7643 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -0.1829 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 0.0505 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -0.2432 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 -0.1476 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 0.0907 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -0.4807 1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 0.0923 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -0.5155 2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 -1.2895 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 1.0566 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5245 0.2449 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 1.1190 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7095 -1.2272 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4099 -0.0230 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 0.6859 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 -0.0494 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 -2.5683 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7736 0.8331 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3287 0.0979 -1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2267 0.5390 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5169 2.3740 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 0.3240 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 0.5102 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -0.7466 3.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9694 1.9440 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 -2.1106 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4334 -0.0481 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -0.9705 3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -0.7464 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 0.9234 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -0.4079 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4635 1.1785 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6703 -0.1370 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -2.1858 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -3.7201 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9220 0.4744 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2442 1.0072 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3451 1.5881 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3653 3.2476 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 29 2 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 11 1 0 0 0 0 4 15 2 0 0 0 0 5 14 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 25 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 28 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 29 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 15 19 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 0 0 0 24 27 2 0 0 0 0 24 39 1 0 0 0 0 26 28 2 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 M END > 66870879 > 0.8 > 1 5 3 8 4 6 2 7 > 45 1 -0.57 10 -0.15 11 0.23 13 -0.15 14 0.1 15 0.13 16 -0.15 17 0.09 18 -0.15 19 0.05 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.1 29 0.54 3 0.03 30 0.15 31 0.27 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.37 44 0.4 45 0.4 46 0.37 47 0.37 5 -0.9 6 -0.8 7 -0.9 8 -0.8 > 4 > 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 cation 1 5 donor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 3 4 15 cation 5 3 4 10 11 15 rings 6 12 17 18 20 21 22 rings 6 19 23 24 26 27 28 rings 6 9 10 11 13 14 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 437 > 03FC5E5F00000001 > 113.9698 > 71.156 > 10 15 13334741236767024892 10165383 225 17988929943098536593 10411042 1 17979631570721148319 105312 117 18341611491145732095 107951 10 18410856551715461527 10835480 77 17704066331174656896 10906281 52 17603596209749455786 11135926 11 16298378068551532098 11200772 48 18412546517760222227 11796584 16 18059852883527694462 12236239 1 18113329795537580299 12596602 18 10015863172222453262 12760667 363 14692856895272736530 12895836 83 18411413982582399617 12895837 130 18261398883341141132 13540713 4 17273113916313213987 13690498 29 17986947651618233391 13947920 75 18409164398534249037 14508225 48 16272206379504708657 15183329 4 18060137592097470048 15439362 3 18122343476562972975 1577012 14 18040429971292702705 17349148 13 12751234843753677293 20505436 4 18040992909010309531 20771845 165 18198351653895695021 21033650 10 18411419505504154625 21315764 119 18341620283086231358 21756936 100 17821451257528212969 21792961 116 17489591147041161023 22224240 67 15430040933610943945 22393880 68 18272643593295797722 23081809 10 17894905239954915090 23198884 109 18412262830943633637 23389318 12 14333400169624105224 23559900 14 17346310544383948674 23569914 152 15979773455274392532 249057 3 18343300392245273597 25025965 108 14619956968560588108 255183 313 14418427580836727121 2838139 119 16588019143638133558 34797466 226 18059857328607530912 392239 28 8502364577270124319 4015057 19 16128083559567295019 4073 2 18335139843325614626 445580 204 18186520977722340980 44802255 64 18342740710893691023 44880568 143 18273215318005139336 4516262 110 17822565007125711949 484985 159 17203341060584274827 5104073 3 15792018952062438992 5265222 85 18200591539781655366 5283173 99 18343577469001289672 5385378 56 16733261253823094296 5758199 1 17458345221371722800 59755656 520 17095242518641948619 6608658 132 18260820463327229629 > 555.18 19.16 2.36 1.71 27.64 0.31 -0.83 -10.55 8.14 -6.35 0.61 0.58 0.55 0.02 > 1250.484 > 294.4 > 2 5 10 $$$$