67463838 -OEChem-04182422573D 54 58 0 0 0 0 0 0 0999 V2000 1.7241 -1.9047 -0.7696 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 -1.2055 -0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 0.8978 0.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 0.2603 0.3608 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4050 -0.0513 -0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 -0.2677 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 0.7159 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -1.0206 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 1.6227 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 -0.0557 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2645 0.2645 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7031 0.0874 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -0.8706 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6322 1.0927 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1070 -1.0817 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 -0.7586 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 0.3390 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 0.2426 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3122 -0.8261 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9652 0.9288 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4400 -1.2457 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 0.1983 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 1.4055 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3832 0.2925 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 1.3450 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3691 -0.2404 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7224 -0.4245 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1573 0.1055 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6339 0.1542 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 0.2844 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3243 1.3281 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4877 0.1665 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3355 -1.7355 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 -1.6324 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9276 2.2783 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 2.2988 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9252 -0.6137 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 0.5274 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8454 -0.6912 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 0.8945 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3308 2.0096 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4008 -1.8831 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 -1.6943 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6887 1.7116 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7555 -2.1578 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 2.2718 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5531 1.3505 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8579 -0.1533 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 2.1790 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4072 -0.3683 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3733 -0.1744 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5825 -1.5126 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6434 0.0602 -2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0941 0.4050 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 13 2 0 0 0 0 4 17 1 0 0 0 0 5 27 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 15 21 2 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 43 1 0 0 0 0 20 26 2 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 28 2 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 67463838 > 1 > 1 42 50 46 49 44 43 52 10 63 59 51 67 2 21 60 61 57 39 23 64 54 62 41 7 36 26 33 58 66 40 18 47 24 4 30 22 34 55 35 56 6 8 17 25 38 70 9 15 68 65 14 5 12 53 11 29 45 16 19 31 13 32 48 28 69 27 20 3 37 > 37 1 -0.08 10 0.27 11 0.41 12 -0.14 13 0.44 14 -0.15 15 -0.15 16 0.04 17 0.23 18 0.03 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.17 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.25 28 -0.14 29 0.38 3 -0.81 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.7 50 0.15 53 0.15 54 0.06 6 0.28 9 0.27 > 6.6 > 7 1 3 cation 1 5 acceptor 5 1 4 13 16 17 rings 6 12 14 15 20 21 26 rings 6 16 17 18 19 23 25 rings 6 3 6 7 8 9 10 rings 6 5 22 24 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04056A9E00000001 > 72.474 > 35.595 > 10 15 17749108894067864734 10076449 9 18131070433417489449 10299344 5 16443061703342304352 106641 1 14562532881412173757 11315181 36 16370730340079470561 11408170 108 15769225943343700902 12082328 90 15123797249254063393 12089408 11 16950000335305406505 12664476 115 18186517709246986908 14118638 360 17560523898103596203 14123256 10 18272932721951403525 14150022 121 18187362078812413157 14251764 18 18259701194548613802 14251764 46 18411418410097413866 15183329 4 18344149181526394248 15301273 46 13767923512316246786 15419008 47 18335696144480342421 15461852 350 17967536800463889211 15510794 2 18041002825636335922 1577012 14 17417820478494071771 15840311 113 17676492778910829468 16120349 18 13767933442233507230 1754911 235 17346876741622815149 18335252 98 18408888430190895463 18608769 82 18412542141578762399 19611394 137 18188781685751249435 20771845 171 18113909226541929398 21792934 111 18272926143101113592 21792961 116 17988648471224796642 232437 2 17530964682962436330 24771293 8 18260553273770220845 249057 3 17703788149698928974 2835820 82 15122686704483143716 3092352 35 17240482519919118202 335352 9 18131073753848981580 335507 130 18411139160852824935 33684 2 18410855455833194506 395649 100 17095528444007112115 4325135 7 17775566438325188167 4625314 4 18411983602229583055 6081469 158 17894909611968066756 6691757 9 16443074889699401969 67123 10 17530965786795268575 > 579.84 33.92 1.37 1.07 5.87 0.1 0.01 -1.51 -0.64 0.87 -0.05 -0.9 -0.02 1.19 > 1249.226 > 319 > 2 5 10 $$$$