51361435 -OEChem-05032418393D 53 56 0 1 0 0 0 0 0999 V2000 1.3975 -2.8529 -1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 3.2649 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -1.6371 1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 0.2177 -0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -1.6420 -1.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 0.8266 -0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8806 0.8466 0.0076 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6152 -0.4684 -0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1898 -0.5276 0.4622 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7143 -1.5965 -0.9590 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7458 -0.1554 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 -1.7964 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 -0.6526 0.7025 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6125 2.1150 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 2.0091 0.6452 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7358 0.6648 -0.6478 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1446 2.0500 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 -0.8898 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 0.9894 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2421 0.5707 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8456 1.8893 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 -0.1795 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -1.9163 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 -0.7739 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 -0.3557 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 0.9003 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 -0.5071 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -1.3954 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 -1.0775 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 0.3760 -2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -2.3311 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 -2.5094 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 2.2857 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 3.0041 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 2.0532 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 0.7471 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 2.3842 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 2.7802 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 1.8797 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 0.1442 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 1.1125 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 0.5478 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 0.5418 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 2.1046 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 2.7026 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -1.9606 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 -2.8383 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -1.9314 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 -3.1223 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 3.9621 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7694 0.1688 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 -1.0204 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9629 0.1585 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 49 1 0 0 0 0 2 15 1 0 0 0 0 2 50 1 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 53 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 51361435 > 0.6 > 2 8 1 3 6 5 4 7 > 19 1 -0.68 10 0.28 13 0.06 15 0.28 16 0.14 18 0.49 2 -0.68 22 -0.12 24 0.66 25 -0.3 3 -0.57 4 -0.65 49 0.4 5 -0.57 50 0.4 51 0.15 52 0.15 53 0.5 8 0.06 > 2.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 24 anion 6 6 7 8 9 10 12 rings 6 6 9 13 15 20 21 rings 8 7 8 11 14 16 17 18 22 rings > 25 > 6 > 2 > 0 > 0 > 0 > 1 > 1 > 030FB69B00000002 > 110.5242 > 55.907 > 10062212 137 18412261770345167867 10366900 7 18202002122678438840 10498660 4 18343022228524363247 10759866 29 17968104187250207868 10863032 1 17458903850556116314 10906281 52 18338248093629583945 10967382 1 18340498814952686901 1100329 8 17330847227409860952 11132069 177 18131636681341051161 11578080 2 17203027609401342881 12553582 1 18337124396634743377 12633257 1 18260272914688097384 12788726 201 18340209587898175961 13140716 1 18266746955053125850 13224815 77 18411426141075495961 13583140 156 17604710113258882786 14081887 123 18059292054591623072 14178342 30 18269557130954576512 14223421 5 18336274461234911050 14289901 80 17917720097034722683 14787075 74 17467931000081575202 15309172 13 18343588464027876814 16752209 62 18341896281278077580 16945 1 18339656588993049999 17349148 13 18408316700812416903 18981168 100 17915740877452295020 192875 21 18408595976713079048 200 152 18334285487602483893 20525323 117 18410859819778508067 20715895 44 18044644305532532157 2334 1 17907866454273333942 23388829 49 18341335577887996701 23402539 116 18271513277914473102 23419403 2 17836884062654618509 23557571 272 17561080289309439491 23558518 356 18122630448876100849 23559900 14 18127422154577248070 2748010 2 18051988200711418759 296302 2 17458349675157453852 34934 24 18195525028887113564 350125 39 18055083068419949206 5104073 3 18335707181981265208 7097593 13 17824539669573772186 81228 2 18265344901998386785 90525 40 18342182180303055892 9709674 26 18339369556465905687 > 485.14 7.51 2.66 1.48 1.17 0.66 0.04 -0.63 1.5 -0.47 -0.06 -0.08 -0.4 -0.58 > 1055.589 > 260.7 > 2 5 10 $$$$