70111744 -OEChem-04192418283D 46 48 0 0 0 0 0 0 0999 V2000 -6.9303 2.1814 -0.2870 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4891 0.1994 -0.9849 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.3717 0.6038 1.1425 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 0.4400 1.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5671 -0.2596 -0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 0.2289 -0.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 -2.5525 0.4138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 1.0527 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -0.1584 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -0.6873 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 -0.2852 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 0.7042 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6040 -1.2641 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 1.0507 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2243 0.7333 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -2.0144 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 0.3522 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 -0.8639 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3032 0.4642 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 1.4229 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5809 0.4102 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2427 0.0583 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5478 0.0294 -1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 -2.8996 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7433 0.8514 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 0.8102 3.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1683 -0.6082 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 1.5376 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 1.8139 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 -0.8864 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 -0.6282 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 1.1951 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 1.8376 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 1.0114 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 -2.3951 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 0.3244 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 -1.6039 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5855 2.4614 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9959 -0.2348 -2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -3.9500 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1243 1.8374 3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 0.0895 3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1847 0.7823 3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 -0.8304 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1497 0.2295 -2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7266 -1.5179 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 32 1 0 0 0 0 7 13 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 20 2 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 16 24 2 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 70111744 > 0.8 > 3 51 24 23 25 15 34 28 42 37 12 5 26 20 54 8 27 31 21 9 40 2 18 38 19 30 36 39 48 33 46 13 52 22 17 32 11 1 29 47 43 14 10 44 6 16 53 49 50 35 4 7 45 41 > 35 1 -0.34 10 0.1 12 -0.14 13 0.31 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.34 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.16 25 1.16 26 0.28 27 0.28 3 -0.34 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.36 6 -0.87 7 -0.62 8 0.14 9 0.37 > 7 > 8 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 6 11 13 14 18 19 20 rings 6 12 15 17 21 22 23 rings 6 7 10 11 13 16 24 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042DD20000000003 > 99.1437 > 40.632 > 10 15 17458348528981395483 10299344 5 16950284014001195240 10319926 262 18337667628303488955 10411042 1 17903363955313820931 10674148 151 18113621188696272098 10835480 77 18129943498450162288 11315181 36 17775012309628048257 11524674 6 18131070450265290255 11724838 91 13039189195996525284 12236239 1 17385444353407009661 12616971 3 16950834890801768410 12838862 33 18336250277308503501 13533116 47 18129944468975575422 13878862 14 16558738036895064304 13914758 101 16486983851318872890 14251764 18 17458062672563101376 14294032 229 18043253439839152845 15131766 46 15865779731928021511 15183329 4 17967812756001085412 15348495 7 17987512779430738314 15419008 47 17988923349670590776 15461852 350 17775004630331966765 15537594 2 16950278525465689562 1577012 14 17603583053927284410 15799311 1 15864076477064022146 19489759 90 18272092707641461223 20157964 124 16056880243510023356 20554085 129 18270949185853322131 21033648 29 18059845217021016656 21150785 3 14476957900397397977 21781055 127 18126593183193187205 21859007 373 18272080578749353976 220451 1 16877940568620837786 23081809 10 17603583083791621366 23198884 109 16630530622781278801 23516275 137 17532105903840973530 23522609 53 17168444712890384428 23559900 14 18269556194688869472 249057 3 18261116295893827012 3004659 81 18186524332608439380 335352 9 18334860536705703389 3383291 50 18341613759147349211 3545911 37 18410295800167162207 3633792 109 15626235567329213892 4073 2 18041568056734070114 4093350 32 17703515376553326855 5104073 3 17969784266122738721 513202 73 15575258905425254679 5385378 56 18337397028532559859 54039377 194 16154255119754518386 559249 180 18334861644543904471 59682541 35 8142074343674761732 59755656 215 18411704257456567646 59755656 520 18333729135378706303 > 512.13 23.97 1.85 1.58 5.62 1.21 -1.07 -6.04 1.23 -3.19 -0.24 4.4 -0.38 1.55 > 1110.748 > 282 > 2 5 10 $$$$