16746145 -OEChem-04262401593D 78 82 0 0 0 0 0 0 0999 V2000 -4.4809 -1.7947 2.9963 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4215 -0.9760 3.5138 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2462 -2.4012 1.8808 F 0 0 0 0 0 0 0 0 0 0 0 0 12.5052 -0.6891 -0.3435 F 0 0 0 0 0 0 0 0 0 0 0 0 11.8291 -2.6094 0.4041 F 0 0 0 0 0 0 0 0 0 0 0 0 11.7215 -2.1753 -1.7239 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 0.3361 1.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 1.6782 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 -0.9082 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6785 -0.2074 -0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5494 -1.5745 -1.8803 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 1.7197 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 1.2381 -0.2466 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 -2.2423 -0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1217 -0.1837 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3068 -1.4433 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9203 -0.3374 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1064 -1.5978 -2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9179 -0.0637 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3107 -1.7201 -3.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5072 0.3947 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8040 -1.7690 -2.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 -0.2053 1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2879 1.4363 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 0.2359 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 1.8777 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9096 1.2774 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6387 -1.3207 2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 1.2425 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 1.9420 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 1.9278 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 1.2703 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 -0.0445 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1304 3.2572 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 3.2714 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7451 -1.4132 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0657 -0.4671 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 3.9290 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1971 0.4945 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0393 -1.9199 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -0.0838 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -1.7461 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1444 -1.0759 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 0.8005 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9659 0.2793 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 3.9863 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5217 -1.6251 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3990 0.7728 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4018 -0.9792 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4752 -2.3215 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2421 -1.4335 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9757 -0.3453 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7591 0.5403 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8306 -2.5535 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8253 -0.8015 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9949 -0.9788 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3671 0.7243 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0284 -2.6624 -3.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0932 -0.9118 -3.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3308 -2.1045 -3.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2149 -0.7874 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0458 -2.4753 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1133 1.9292 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3307 -0.2633 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8336 2.6925 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 2.4546 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 0.2405 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 3.8452 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 4.9674 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 1.7671 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1866 -2.9755 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7409 -3.2256 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -2.5127 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5636 1.8582 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8176 0.9468 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0926 4.0385 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 3.4932 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 5.0167 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 47 1 0 0 0 0 5 47 1 0 0 0 0 6 47 1 0 0 0 0 7 29 2 0 0 0 0 8 39 2 0 0 0 0 9 41 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 27 1 0 0 0 0 12 29 1 0 0 0 0 12 66 1 0 0 0 0 13 31 1 0 0 0 0 13 41 1 0 0 0 0 13 70 1 0 0 0 0 14 36 1 0 0 0 0 14 42 1 0 0 0 0 14 72 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 22 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 63 1 0 0 0 0 25 27 2 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 29 30 1 0 0 0 0 30 32 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 34 2 0 0 0 0 32 67 1 0 0 0 0 33 36 2 0 0 0 0 33 39 1 0 0 0 0 33 44 1 0 0 0 0 34 38 1 0 0 0 0 34 46 1 0 0 0 0 35 38 2 0 0 0 0 35 68 1 0 0 0 0 36 40 1 0 0 0 0 37 39 1 0 0 0 0 37 41 1 0 0 0 0 37 42 2 0 0 0 0 38 69 1 0 0 0 0 40 43 2 0 0 0 0 40 71 1 0 0 0 0 42 73 1 0 0 0 0 43 45 1 0 0 0 0 43 47 1 0 0 0 0 44 45 2 0 0 0 0 44 74 1 0 0 0 0 45 75 1 0 0 0 0 46 76 1 0 0 0 0 46 77 1 0 0 0 0 46 78 1 0 0 0 0 M END > 16746145 > 1.2 > 6 56 53 27 79 28 48 35 44 23 24 43 13 61 68 80 59 74 42 66 63 20 45 49 78 3 50 21 34 15 75 4 77 18 8 26 76 7 58 36 51 64 17 19 29 11 33 40 2 73 52 31 67 54 65 57 70 32 60 16 38 81 55 41 71 22 37 62 46 47 12 72 10 14 9 25 39 69 5 30 1 > 59 1 -0.34 10 -0.81 11 -0.81 12 -0.55 13 -0.55 14 -0.6 15 0.27 16 0.27 17 0.27 18 0.27 19 0.41 2 -0.34 20 0.27 21 -0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.12 28 1.16 29 0.54 3 -0.34 30 0.09 31 0.12 32 -0.15 33 0.09 34 -0.14 35 -0.15 36 0.1 37 0.03 38 -0.15 39 0.47 4 -0.34 40 -0.15 41 0.62 42 -0.05 43 -0.14 44 -0.15 45 -0.15 46 0.14 47 1.16 5 -0.34 6 -0.34 63 0.15 64 0.15 65 0.15 66 0.37 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.37 71 0.15 72 0.4 73 0.15 74 0.15 75 0.15 8 -0.57 9 -0.57 > 12.2 > 14 1 10 cation 1 11 cation 1 12 donor 1 13 donor 1 14 cation 1 14 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 10 11 15 16 17 18 rings 6 14 33 36 37 39 42 rings 6 21 23 24 25 26 27 rings 6 30 31 32 34 35 38 rings 6 33 36 40 43 44 45 rings > 47 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 00FF86A100000006 > 132.769 > 71.074 > 11478447 62 18272362079849095703 11672396 167 18413669132850403733 11828042 206 16443068335399810900 11966995 16 17240475906365482864 12013929 94 18131350808265029990 12202916 173 18334584516744205634 12498461 61 17561359596129746639 13008946 335 12031786967950916940 13383668 1 18188205400463093098 13811026 1 18335145280558733912 14918687 75 17846494842279417686 15247644 1 17561084679542113310 15347590 135 13110970842796794775 15392192 104 16559033787915396300 16728433 281 15503476164621694485 20105231 36 18202287958191790734 20156587 128 14634860930363800072 20737093 207 17846492639584168039 21057603 130 18131912654448967869 21102433 48 17988922266884872302 212700 22 18334580131582596418 232437 2 18343865502957186536 23528940 14 17917709084865592518 3986486 107 17530960260027421141 4353968 344 18411979140613702717 44389302 135 17775852311422536343 54039377 194 18413105057151606645 6691757 9 16558747910428570973 9962374 69 18343579672256247653 > 881.08 52.78 3.46 2.04 12.48 2.58 0.6 -50.75 -25.28 3.4 -1.43 -9.1 -1.55 -2.29 > 1921.484 > 480.2 > 2 5 10 $$$$