34308480 -OEChem-04262416323D 55 58 0 0 0 0 0 0 0999 V2000 -3.4359 0.7110 1.4770 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -4.5179 0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 0.3795 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 1.1410 2.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 2.6579 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1678 0.7255 -1.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 1.0895 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5141 0.8510 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 1.7829 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 2.0085 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 0.5376 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3385 -0.7891 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 0.4573 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 0.4992 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 1.0796 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 3.1517 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 1.2939 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -1.7304 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -1.1009 1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1739 0.2373 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5279 0.3139 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 2.4370 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 3.3660 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 -3.2953 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 -2.9834 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 -2.3540 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1609 0.0570 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8443 0.0944 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 -5.1634 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -0.7616 -2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 -6.0265 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 3.8507 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 2.2207 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 0.2143 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 3.8839 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -1.5409 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 -0.3789 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4284 0.2068 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 0.3413 -2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 4.2752 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 -3.6984 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 -2.5903 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1891 -0.1147 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6253 -0.0480 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -5.7860 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -4.4413 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -1.3826 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -0.4807 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 -1.3726 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 -5.4176 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1964 -6.7696 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 -6.5464 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6507 3.8640 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2012 3.8530 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2473 4.7466 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 17 1 0 0 0 0 3 30 1 0 0 0 0 4 11 2 0 0 0 0 5 22 1 0 0 0 0 5 32 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 23 2 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 18 25 1 0 0 0 0 18 36 1 0 0 0 0 19 26 2 0 0 0 0 19 37 1 0 0 0 0 20 27 1 0 0 0 0 20 38 1 0 0 0 0 21 28 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 31 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 34308480 > 1 > 3 22 43 16 34 25 45 28 41 2 18 49 27 38 31 47 29 35 39 12 51 37 44 14 36 32 9 1 40 8 17 5 26 15 23 21 6 30 4 33 7 42 50 24 52 11 10 19 13 46 48 20 > 43 1 -0.08 10 0.03 11 0.47 12 0.09 13 0.04 14 0.23 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 32 0.28 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 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.36 6 -0.57 7 0.06 8 0.33 9 -0.18 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 8 13 14 rings 6 10 15 16 17 22 23 rings 6 12 18 19 24 25 26 rings 6 13 14 20 21 27 28 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 020B818000000003 > 126.2681 > 45.751 > 10319688 140 18338796719957107791 11014199 57 17618505381169261710 11135926 11 18337103558202360093 11181472 205 18341611453377957341 11421498 54 18131638872191675873 11488393 25 18260824843897803387 11763715 3 17617680760233326198 12236239 1 17774731926359631309 12422481 6 17605248805501059528 12597179 24 18197219355084024020 13009979 54 17770782308424307275 131258 43 17913209754989875038 15082195 135 18193821670944075293 15219462 58 18191613916120185537 15484559 13 18260261949663301890 16728300 4 17316725874021827704 17909252 39 18262234396198114389 1813 80 18124591973230471731 19319366 153 18272364300099247935 20197701 30 18263084481852788969 20775438 99 18272086136621827622 21344244 246 18337398132407967206 23559900 14 16588299432908614481 23569914 152 17472953140449789485 249057 3 17823144587583621588 38695281 34 18335697307851093769 4017518 198 18338805623898384318 4093350 32 18260823779410799017 4340502 62 18337389451999279060 44280117 145 17114952085722535750 44802255 64 16592010414066178926 45266715 3 18342750615715873678 46194498 28 18188758454394652495 5104073 3 11527655454446562965 57527358 35 15767828412187338346 59755656 215 17821726152578472845 6669772 16 18411419553059861910 6673363 416 17763755291859760678 70251023 43 18266747865570309532 > 633.94 13.08 6.13 1.72 23.03 10.42 0.11 -6.75 -3.95 -13.84 -0.71 0.19 0.3 0.5 > 1372.963 > 350 > 2 5 10 $$$$