4794637 -OEChem-06191320013D 55 59 0 0 0 0 0 0 0999 V2000 3.7123 -1.2740 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8096 2.8268 -1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 1.7252 0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2599 0.2056 -0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3680 0.2654 1.8014 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0274 0.1169 2.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 -0.4931 0.4147 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6391 -0.9086 -2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1326 -0.6709 -2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0011 -0.7027 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 0.2127 -1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7561 0.4653 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4982 0.3166 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 0.0823 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 -0.0657 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 -1.3373 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 1.0641 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 -0.3500 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 0.7501 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -1.4797 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 0.9219 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 -0.2300 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 0.0456 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 -1.4570 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 0.5159 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8809 2.2131 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 -0.2160 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 -2.6865 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7814 -1.4372 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0859 -2.6490 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9912 4.2301 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 -1.8706 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1571 -0.9903 -3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4947 -1.4543 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2774 0.2813 -3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 0.1158 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2315 1.1975 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8689 -1.6604 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0497 -0.6619 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5916 0.5160 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7515 1.4160 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 -2.2273 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 2.0618 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 -2.4768 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 1.8432 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 -1.4518 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 2.6783 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8677 2.4307 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6639 0.7164 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1498 -3.6222 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8623 -1.4403 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6353 -3.5808 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 4.6500 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 4.4664 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 4.6826 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 26 1 0 0 0 0 2 31 1 0 0 0 0 3 25 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 25 1 0 0 0 0 24 28 2 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 4794637 > 1 > 1 10 2 11 14 7 12 13 6 9 8 4 3 5 > 36 1 -0.28 11 0.26 12 0.18 13 0.01 14 0.13 15 0.05 16 -0.15 17 -0.15 18 0.12 19 -0.18 2 -0.56 20 -0.15 21 -0.15 23 0.05 24 0.14 25 0.71 26 0.46 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 4 0.05 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 6 -0.34 7 -0.55 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 3 4 5 13 cation 3 4 6 14 cation 5 1 19 22 23 24 rings 5 4 5 6 13 14 rings 6 15 16 17 18 20 21 rings 6 22 24 27 28 29 30 rings 7 4 8 9 10 11 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0049290D00000001 > 68.9664 > 58.456 > 10162869 55 18341607144596682078 10299344 5 17775283850403698279 10554248 39 18410576214455866524 10835480 77 18262520419914521816 11135609 127 18339641274063410040 11135926 11 18334579010717548939 11315181 36 11819282161855075635 11386260 185 18260828220143577236 11524674 6 13686290293171874061 11991303 11 17822579395098212507 12082328 90 18411135841022368207 12166972 35 18202283589498154232 12741549 16 17385720280689591372 13008946 170 18201151178932963816 13533116 47 18342460348603776912 13782708 43 14261348090070743685 13878862 14 18262226824703801236 14040222 275 18338813242643256436 14068700 675 17275103929475706001 14170010 4 18410015430094351040 14251764 18 18060140920976718898 14856354 85 16845572024668044197 150020 25 17821726135593256575 15082195 135 18125150782719232172 15119646 104 17917993845523997998 15183329 4 18412539903489636811 15198563 99 17822853056964682949 15419008 47 17530963570608631644 15461852 350 16630529540090960538 1577012 14 17989212559608458009 16120349 18 18272086120369937560 16728433 281 16516519976626387901 21033648 29 16660922287223194197 21315759 40 17846782892465852227 21792961 116 17385721348722456586 23081809 10 17988648510127448265 23522609 53 17772779206134986457 23559900 14 18411136974371450042 23576562 1 17822849922719237407 249057 25 17917441907929969112 249057 3 18409172117350044250 255183 451 18055647127556673350 3004659 81 18409168801481967144 335352 9 18411425003932841286 3633792 109 18335983090601049905 397830 11 17605571039548351137 4015057 19 18339924912885636281 4073 2 18041572450580702938 4339292 15 15267044958144211045 445580 37 15430317993218576527 504579 68 18272376416455080908 5085150 59 16343979217627805519 58902169 19 18273210911030278429 59682541 35 10951758703777952887 99344 41 17489307438966819671 9962374 69 18341887498866737082 > 600.43 26.46 2.64 1.54 10.51 2.14 0.52 -6.17 8.44 -8.27 1 4.15 0 -1.82 > 1323.876 > 322.8 > 2 5 10 $$$$