44754606 -OEChem-04182421143D 44 48 0 0 0 0 0 0 0999 V2000 2.8098 2.7814 0.6015 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 -2.3446 0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 0.0832 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 -1.6876 -0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6437 -0.0919 -0.2799 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 0.4613 0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 0.5952 0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8168 -1.2058 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7404 -0.7331 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7310 -2.1794 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3455 -1.2719 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 1.1919 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 0.0906 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0736 2.1844 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 1.3971 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 -0.8115 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5869 1.8321 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 0.9323 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9813 -0.3799 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 1.3510 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 2.6537 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9246 1.1047 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6022 -0.7351 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 -0.9750 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 -2.1175 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1603 -1.7368 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1635 -0.3888 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0804 -0.9575 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3197 -0.4748 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5937 -0.1332 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5807 -2.5518 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3245 -2.8887 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 1.0426 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9280 1.5362 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 3.0899 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9547 2.4518 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 -1.8307 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 2.8494 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 -1.0874 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4818 3.5218 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9297 1.2798 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4067 -3.1037 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0298 -2.3660 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9449 0.3413 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 11 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 23 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 6 22 2 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 21 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 44754606 > 0.8 > 1 77 58 65 53 46 37 51 45 48 32 57 24 76 11 73 56 81 52 2 70 64 78 12 44 72 16 71 6 43 7 80 63 54 20 14 34 47 49 61 74 27 13 15 21 42 29 26 69 59 50 82 39 19 35 33 31 60 38 68 23 66 67 25 55 75 17 79 40 9 18 62 36 8 10 5 28 3 22 4 41 30 > 40 1 -0.08 10 -0.2 11 0.63 12 0.3 13 0.12 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 0.05 19 -0.15 2 -0.57 20 0.17 21 -0.11 22 0.44 23 0.71 24 0.05 25 -0.15 26 -0.15 27 -0.01 28 0.1 29 0.1 3 -0.28 30 0.1 31 0.1 32 0.1 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 5 -0.48 6 -0.57 7 -0.49 8 -0.1 9 -0.2 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 20 21 22 rings 5 3 24 25 26 27 rings 5 5 12 13 14 15 rings 6 13 15 16 17 18 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02AAE6AE00000001 > 62.6459 > 40.684 > 10 15 11383837073668468415 10411042 1 18412263938898269576 10670039 82 16805599244474140645 11315181 36 18342739589707012968 11524674 6 17132114667419433295 11963148 33 18339634548071174630 12166972 35 18259988188442742748 125118 31 10375861996845493306 12516196 113 18272929402432560608 12592606 108 18271804666219593399 13533116 47 18201438142038705905 13668630 136 18341332210976476078 13673619 4 18407760343555024581 13685833 64 18413671314108084408 13690498 29 18260260833303874237 13885169 127 18412545375694586465 14178184 131 18131064991393953823 14294032 229 16951674798096829893 15183329 4 17022619754743318178 15198563 99 17458328742573875741 15419008 91 18265591274382129524 17134984 74 17894628146172381546 18603816 31 17417521523808010623 18608769 82 18410009952914237707 18643901 69 18187366524018115527 19301679 30 17274555213328349524 20105231 36 17822016437071198171 2026 5 18340768156869203110 20554085 129 12540695977202892972 20691028 202 8862354524433627158 21033650 10 16950556632993478813 21049683 271 18411420635862112436 21130935 74 18127691741780958595 21150785 3 15502093059743793675 21267235 1 18408605872644796161 21623969 137 17918276429092576318 21682296 61 18411703201442978835 22224240 67 10735878365533822128 23522609 53 18123786185494513841 23559900 14 18411692206148100296 23576562 1 13262980557839384771 3004659 81 18187362121814137688 3178227 256 17846779620296949310 335352 9 18337666430846799109 3383291 50 18410853278317333898 439807 62 18335706052415168182 4461854 278 17561085826040087590 465052 167 18202565077602086676 5104073 3 18060418019208117425 54039377 194 18413673517109984774 5718773 13 18412824715534539383 59682541 35 18131057240000389810 59755656 215 18113330930163729811 6138700 20 18408885127039187603 636775 8 18334864921825568854 6691757 9 15195276530762948149 9953998 17 12391508685272075703 9962374 69 18270953669366603670 999808 66 18410576188928915423 > 526.95 24.72 2.8 0.76 14.78 0.72 -0.01 -20.18 -0.84 -0.18 0.09 -0.42 0.14 1.78 > 1153.266 > 288.9 > 2 5 10 $$$$