10153134 -OEChem-04232422063D 71 77 0 0 0 0 0 0 0999 V2000 -9.4288 -1.4802 -1.8688 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.2862 0.3714 -1.1335 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.8357 -1.2413 0.2539 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 0.2757 -2.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 2.2973 0.3493 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4980 0.0971 -0.6092 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6056 -0.8393 -2.3507 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 1.4810 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 -1.2508 0.1841 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 0.8002 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 0.1177 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 2.2588 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 0.9172 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 2.9877 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 3.0335 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6642 -0.4994 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4351 -0.1011 -2.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3399 -1.0730 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 2.3982 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1601 -0.5732 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5336 -1.7433 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 1.9815 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 2.2390 1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3716 -1.2493 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0508 -1.8279 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 1.3935 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4989 1.6509 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 1.2280 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 0.6175 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -0.7279 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4038 0.9780 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6386 -0.4054 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -1.6933 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 1.8244 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9277 -0.8911 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9843 -0.0357 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1245 -2.0324 2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -2.2885 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7528 1.3279 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 -2.9634 2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 -3.2196 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3537 -0.5834 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 -3.5572 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8289 0.7944 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 -0.8937 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 -0.0025 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 2.3320 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 2.7724 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 0.9055 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 0.3730 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 4.0061 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 3.0744 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 4.0577 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 3.1145 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8730 -1.1497 -3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6540 -0.1358 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0538 -2.1869 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 2.1134 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 2.5649 2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7991 -1.3317 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9905 -2.3468 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 1.0722 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 1.5298 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2989 2.8963 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1135 -1.9612 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -1.5789 2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -2.0365 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5546 2.0209 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 -3.2258 3.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 -3.6814 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -4.2817 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 42 1 0 0 0 0 3 42 1 0 0 0 0 4 17 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 55 1 0 0 0 0 8 29 2 0 0 0 0 8 31 1 0 0 0 0 9 30 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 19 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 56 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 23 27 2 0 0 0 0 23 59 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 39 2 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 39 1 0 0 0 0 36 42 1 0 0 0 0 37 40 1 0 0 0 0 37 66 1 0 0 0 0 38 41 2 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 40 43 2 0 0 0 0 40 69 1 0 0 0 0 41 43 1 0 0 0 0 41 70 1 0 0 0 0 43 71 1 0 0 0 0 M END > 10153134 > 1 > 1 16 9 36 14 5 41 55 20 18 39 8 30 50 31 47 23 33 12 52 19 43 49 15 54 48 51 11 45 24 34 40 26 38 25 2 17 22 42 29 21 44 3 13 28 10 53 46 37 27 32 4 7 35 6 > 56 1 -0.34 10 0.3 13 0.27 14 0.27 15 0.41 16 0.12 17 0.69 18 0.12 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 0.31 3 -0.34 30 0.31 31 0.31 32 0.31 34 -0.15 35 -0.15 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 1.16 43 -0.15 5 -0.81 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.15 8 -0.62 9 -0.62 > 7.2 > 12 1 4 acceptor 1 5 cation 1 7 donor 1 8 acceptor 1 9 acceptor 5 6 7 16 17 18 rings 6 16 18 20 21 24 25 rings 6 19 22 23 26 27 28 rings 6 31 32 34 35 36 39 rings 6 33 37 38 40 41 43 rings 6 5 10 11 12 13 14 rings 6 8 9 29 30 31 32 rings > 43 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 009AECAE00000001 > 132.5959 > 61.043 > 10369192 42 12757150181877748832 10483366 6 18334857203879556098 11017883 126 17385729067828986418 11146851 88 18412826876688611574 12202916 173 18202285792858613862 13150687 139 18410289246975944615 13811026 1 18273496783926860142 14040221 8 17531242807875771172 14117953 113 18334575737687925836 15230672 131 18187079551135522450 15289351 153 18272646832323858497 15320295 40 17846498115060516104 15347590 135 12679466361244890380 15351339 4 18335701573170727522 15530120 55 16880782901005906710 1577012 14 11891336482553859800 15890870 6 18334294254195984690 1754911 235 14201400486482507453 18603816 31 18130779088241663518 19315958 150 18267865167169748280 19841028 212 18343299301814054656 20105231 36 18260834839199473939 2026 5 18130788915068989790 20505436 4 11314313867145702984 21133410 230 17532962552174514763 21895431 317 18202561752870710319 23569917 315 18264773328537014835 23576562 1 16806459183174370333 24893992 56 18335702775824996555 249057 3 18260550026569060424 3383291 50 18131917057133675614 439807 62 18333732421329036516 45266715 3 18340775853313350358 4874694 18 18339920545737754872 5265222 85 18188777270066387285 6081469 158 18260266347952198596 6695519 79 16833486458870113288 9937071 3 17704072888977404717 9962374 69 17489577996426891932 > 832.32 34.04 3.5 1.77 5.87 0.63 0.2 12.97 15.7 0.76 -1.56 1.8 0.47 0.83 > 1870.795 > 441.2 > 2 5 10 $$$$