14106343 -OEChem-03252306523D 81 90 0 1 0 0 0 0 0999 V2000 -3.0461 -2.0906 1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 2.3729 1.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -1.0106 -1.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 -0.8118 2.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 -3.1794 0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 -4.3950 -0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1511 0.6272 -3.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 1.7424 -0.8857 N 0 0 2 0 0 0 0 0 0 0 0 0 0.9055 1.4546 2.3277 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.8686 0.0193 0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4594 1.4437 0.2546 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1594 1.7324 -1.1211 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0711 -0.6521 1.7606 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3972 -0.0474 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -0.9346 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 -0.1192 0.5183 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3716 1.1502 0.9817 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9655 1.6282 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 0.8928 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 0.7522 -2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 -0.1054 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1719 0.4832 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 -0.6622 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 1.5459 2.3515 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6033 -0.2230 1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 0.2004 1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 -2.1415 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -1.3858 -0.1333 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2572 0.9156 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 2.6847 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 2.2479 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 0.3580 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3991 2.2295 -2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -1.7144 -2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 -0.5711 2.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -2.0891 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -3.1973 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 2.6338 2.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -2.9774 -2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -1.7221 2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 3.0711 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 1.1525 -2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 2.5267 -2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1122 -4.3620 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 0.5268 -4.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8914 2.7527 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 -0.4888 2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6697 0.5452 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7298 -1.0729 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 1.9989 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 2.4560 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 1.1309 -2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3748 0.7547 -3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6851 -1.0320 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 -0.1704 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1923 -0.2833 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2145 0.6339 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 1.7546 3.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 -2.1057 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 3.0483 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 3.5442 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8218 3.2718 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4365 2.4167 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4167 1.5230 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 3.1853 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 -1.5658 -3.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 -0.3056 3.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 3.5226 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 2.8675 3.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 2.4496 3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -3.7776 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -2.2658 2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 4.1251 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 3.1825 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 -4.9968 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -4.5589 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -5.1996 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 -4.3238 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -0.1254 -4.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 0.0920 -5.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 1.5184 -4.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 62 1 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 25 2 0 0 0 0 5 36 1 0 0 0 0 5 44 1 0 0 0 0 6 37 1 0 0 0 0 6 75 1 0 0 0 0 7 42 1 0 0 0 0 7 45 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 33 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 12 46 1 0 0 0 0 13 25 1 0 0 0 0 13 47 1 0 0 0 0 14 22 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 23 2 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 26 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 34 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 24 58 1 0 0 0 0 26 35 2 0 0 0 0 27 37 2 0 0 0 0 28 36 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 41 1 0 0 0 0 32 42 2 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 39 2 0 0 0 0 34 66 1 0 0 0 0 35 40 1 0 0 0 0 35 67 1 0 0 0 0 36 40 2 0 0 0 0 37 39 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 43 2 0 0 0 0 41 73 1 0 0 0 0 42 43 1 0 0 0 0 43 74 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0 45 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 M END > 14106343 > 1 > 1 2 3 > 52 1 -0.36 10 0.14 11 0.42 12 0.27 13 0.34 15 -0.14 16 0.28 17 0.41 18 -0.29 19 -0.12 2 -0.68 20 0.14 22 0.27 23 -0.14 24 0.41 25 0.49 26 -0.28 27 0.08 28 0.42 29 -0.14 3 -0.36 30 0.14 31 -0.14 32 0.08 33 0.27 34 -0.15 35 -0.15 36 -0.06 37 0.08 38 0.27 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.08 43 -0.15 44 0.28 45 0.28 5 -0.36 51 0.15 6 -0.53 62 0.4 66 0.15 67 0.15 7 -0.36 71 0.15 72 0.15 73 0.15 74 0.15 75 0.45 8 -0.81 9 -0.81 > 5 > 20 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 9 cation 5 1 10 13 15 27 rings 5 3 16 28 29 32 rings 6 10 11 12 15 20 23 rings 6 10 11 13 18 19 25 rings 6 15 23 27 34 37 39 rings 6 16 24 26 29 30 31 rings 6 16 26 28 35 36 40 rings 6 29 31 32 41 42 43 rings 6 8 10 11 12 14 22 rings 6 9 16 17 21 24 26 rings > 45 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 00D73EE700000001 > 180.2436 > 105.574 > 10928967 22 18059296577271611910 10974685 15 17835516394880652730 11331351 85 17608059037489760608 11720765 8 18115864097648073272 13224815 77 18271237339045112041 13636023 20 18267589198715540412 13782708 43 17346306164308487191 15001296 14 17977391851678951061 15131766 46 15864636205855398533 15799311 1 18341331188294276707 17809404 112 15697703896080610215 19309040 13 17386304154330650484 19958102 18 18269252682831016911 20764821 26 18201707462141975827 21223535 225 16950828207737665476 22393880 68 18199475526899739480 23559900 14 18260544485791879480 23572383 38 16558454349076200687 3298306 158 18269545053939206099 354706 35 16841313731354350637 404807 14 13971190119369002757 4394409 98 18056751031975546335 460360 51 18200582696148483146 463206 1 18200582623108126970 5081480 168 17168142283195640422 508180 173 16879633657693223400 613672 6 17060615615985804218 6823239 73 16988570151531638224 > 875.03 13.78 4.04 3.49 5.31 3.33 -2.26 -1.7 -6.78 -1.5 -0.05 -3.66 -0.99 -1.49 > 2019.378 > 445.1 > 2 5 10 $$$$