56593029 -OEChem-04252405013D 42 45 0 0 0 0 0 0 0999 V2000 -5.3192 -1.5336 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 0.6850 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 -1.1556 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 -0.3764 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 -2.4999 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 3.0186 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8076 2.7000 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 1.7874 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9744 1.2129 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4287 -0.6906 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -1.2780 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -0.8911 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 -2.5654 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 -0.1388 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -1.7206 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.3144 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -1.3444 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0931 0.6906 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 0.2531 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 1.0058 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2754 -0.1219 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2878 1.3837 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6180 0.2560 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1242 1.0088 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 3.1116 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0416 3.9429 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 2.8836 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6571 3.2892 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 1.6175 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 1.8840 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5536 0.7060 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4504 1.0274 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 -3.5317 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 -2.6617 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 0.9777 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 -2.0015 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 1.6331 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3069 1.3064 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 -0.7087 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 1.9698 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2695 -0.0358 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1697 1.3030 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 56593029 > 0.8 > 1 6 3 8 9 4 5 2 7 > 30 1 -0.57 10 0.64 11 0.23 12 0.05 13 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.66 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 0.83 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 5 -0.71 8 0.3 9 0.3 > 5 > 7 1 1 acceptor 1 4 acceptor 1 5 acceptor 5 2 6 7 8 9 rings 5 3 4 5 11 13 rings 6 12 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8A8500000001 > 70.4949 > 35.585 > 10 15 18187650172348758241 10087517 78 18408036329700603181 10411042 1 17906453582813778391 10730089 173 18411984654538826957 10906281 52 17676781941593980494 11315181 36 17894912979338354143 12107183 9 18046336431772328690 12236239 1 18186801387741957906 12293681 160 17918275316300395139 12390115 104 18341338803577033177 12596602 18 17167582666089264289 12838862 33 18263066770247021373 13073987 5 18334294253863434995 13167372 99 18335419067628393480 13177829 73 18334579048791381940 14211702 104 8358261475116603704 14251764 18 17967813860129563539 14294032 229 17896042049227253796 14394314 77 18269841913700735985 14466204 15 18408037420643343312 14598715 104 17916570060177029800 14739800 52 18339906165595696768 14765038 42 18058181527164407121 14790565 3 18261680388899373132 14933364 13 18342741827611385580 15183329 4 17632583717040000618 15475509 8 18114759148691953870 155225 5 18268148656549794345 15778101 99 18410576184264552931 1601671 61 18334011688265159260 16079462 125 17846773040486075944 17780758 139 12324240538779445125 19377110 9 17095235909040869784 20281389 69 18408885122543584968 21033648 29 17988629844552955928 21065198 48 18260542303843420027 21236236 1 18411698794527075373 21279426 13 18270966743742736502 21421861 104 17604979331137753874 21424621 283 18333731342986089066 21623969 137 13767923507905618712 21756936 100 18341886403148676711 23081809 10 18113332042491589986 23522609 53 17459207277775582292 23559900 14 18060135466357580200 23569914 152 16910329728632690716 23569914 2 17197929221255139616 25122255 55 7925635548245382712 2838139 119 18343294890333963212 2916195 48 18343297093535920736 293599 30 18411138017515862774 312425 54 11747203632996722788 34797466 226 17703234022215014390 3545911 37 18341898514861765314 4073 2 18187088399316986074 437795 171 17396983457765391885 44249763 50 17702647991033393954 445580 37 18410303523051448292 5104073 3 18186799141152484819 5283173 99 18343021090569416152 5385378 56 18186800232496326698 59682541 35 18335433353201492545 5969126 39 18128246986658509775 59755656 215 18342463604246645878 6327066 14 18264202522845511069 6328613 192 18260554471749630828 636775 72 18267861860656892592 7062679 6 18334580135270421212 7226269 152 18201722834083006353 7808743 9 18410006629004689579 7970288 3 8645899171847079641 9981440 41 18334299743390737491 > 468.12 18.52 2.7 0.87 8.41 0.26 0.01 11.92 0.24 -4.89 0.19 1.18 0.15 0.4 > 1030.697 > 253.8 > 2 5 10 $$$$