5415914 -OEChem-04182422313D 42 45 0 0 0 0 0 0 0999 V2000 6.0823 -2.4195 0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 0.6743 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 2.3467 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 -2.2128 0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 -0.1862 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 -0.0367 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 -0.2738 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 -0.0098 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 -1.4618 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4915 -1.2206 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6718 -2.6081 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5412 0.9057 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 2.2530 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 1.8883 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 2.8917 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 1.0618 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 2.0284 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 1.2553 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 -0.9941 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -0.3454 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0411 0.5551 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 -1.5487 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4032 0.2544 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9431 -1.8494 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8542 -0.9479 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1749 0.0937 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 0.8850 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 -1.6161 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 -1.4611 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2424 -1.2893 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5803 -1.1460 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -3.5552 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 -2.6968 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 2.7334 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 3.9536 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 3.0531 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -0.6893 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7237 1.4869 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 -2.2606 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1124 0.9532 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 -2.7823 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9148 -1.1819 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 5415914 > 0.8 > 1 8 4 7 3 11 9 2 12 6 10 5 > 34 1 -0.56 10 0.28 11 0.28 12 0.22 13 -0.15 14 0.09 15 -0.15 16 0.12 17 -0.11 18 0.62 19 0.69 2 -0.28 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.82 6 -0.24 7 -0.54 8 0.37 9 0.37 > 4.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 2 12 13 14 15 rings 5 6 7 16 18 19 rings 6 1 5 8 9 10 11 rings 6 20 21 22 23 24 25 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0052A3EA00000001 > 69.2866 > 50.748 > 10 15 12103841271895383830 11524674 6 16559029398422306023 12107183 9 18198070188047502137 12166972 35 18202283610698515088 12236239 1 18272090543595336953 12516196 113 18342737412654056792 12592606 108 18342173380479926103 12596602 18 17560801043779477970 12760667 363 18411700985039387593 13073987 5 18270964669368757409 13533116 47 18340768234072476152 13551218 46 18411981368978438455 1361 2 18410573977016074474 13685833 64 18409730651670559096 13862211 1 18412826923848842727 14211702 104 18337961215663584499 14251764 18 18272653479978138540 14347332 77 18409446964437966741 14565420 104 17628624543584425248 14617045 38 18407764729259783658 14931854 50 18040999493227017022 15183329 4 18409445899575844219 15196674 1 18411136987172260525 15250474 111 18057311997569986407 15324115 91 15430305902843362994 15352361 1 18410292480859088142 15361156 5 18041287684925644486 15927050 60 17910672400006141982 16120349 21 18271534078604572353 17857418 61 18411700988864888841 1813 80 17240480316753967116 1979834 28 17346604045527772102 20028762 73 18272650147215983686 20403669 9 18340773659043315646 20645477 70 18334008432590446832 21130935 74 18273215330546643267 21150785 3 11674883316648016409 21267235 1 18410297995275251884 21279426 13 18334285445185925053 21682296 61 18409735045443448779 221357 26 18334293154551630456 23402539 116 18272368733117401021 23522609 53 18122659164685557476 23559900 14 18337668740737233904 23569943 247 18261671463815414627 3004659 81 18260546740702586760 335352 9 18410573977273770885 3383291 50 18334573546770198906 3421961 26 18411979183262480744 34797466 226 12035723189776573977 350125 39 18410856542465214637 404807 14 17481163205789680623 4073 2 18117280474049875618 46194498 28 17386005109265457980 465052 167 18343586235519774446 5104073 3 18201727301149363033 5372103 7 15431467103735251958 59755656 215 18040429971693674723 6138700 20 18409167688563600267 6299153 45 18270972241559552993 7970288 3 18266173934087918378 9965369 4 18343586239967702873 > 476.07 17.97 2.98 0.68 4.01 0.23 0 -10.67 0.01 -3.13 0.16 0.13 -0.06 -0.6 > 1043.405 > 255.9 > 2 5 10 $$$$