68908446 -OEChem-04242410343D 50 53 0 0 0 0 0 0 0999 V2000 1.8352 1.4289 -1.0161 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 1.9578 -1.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 1.1235 -0.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 -1.8000 1.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 -2.3892 2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.1939 0.1945 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 0.6721 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5541 1.6165 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 0.8916 1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 3.0772 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 2.3582 1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 3.2220 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.7828 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 1.0324 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 -1.1300 -1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 -1.7534 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 0.2218 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 -0.1698 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -0.5647 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 -2.4481 -2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 -3.0713 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 0.9057 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 -0.7580 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 -3.4187 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 1.5284 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 -0.2985 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 -1.6456 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5734 1.2629 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4465 1.5888 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8648 0.3168 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 0.5482 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 3.5499 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 3.6419 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 2.4370 3.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 2.7337 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5391 2.9335 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 4.2718 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -0.5466 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -0.3937 -2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 -1.5437 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9039 -2.7191 -3.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 -3.8283 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 -0.4061 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 -1.8517 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 -4.4451 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 1.2137 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 2.6210 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8854 -0.5317 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 -0.7998 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 -2.5399 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 50 1 0 0 0 0 5 27 2 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 68908446 > 0.8 > 1 27 10 22 9 29 15 20 18 25 5 21 30 28 17 6 3 13 11 24 2 23 12 16 19 7 14 4 8 26 > 29 1 -0.08 13 -0.14 14 0.57 15 -0.15 16 -0.15 17 0.1 18 -0.18 19 -0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 0.18 24 -0.15 25 0.46 26 0.28 27 0.81 3 -0.56 38 0.37 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 45 0.15 5 -0.57 50 0.5 6 -0.49 7 0.2 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 4 5 27 anion 5 1 17 18 19 22 rings 6 13 15 16 20 21 24 rings 6 3 18 22 23 25 26 rings 6 7 8 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 041B759E00000001 > 76.9716 > 50.868 > 10366900 7 16702013145713884053 11545043 162 17632578254078859846 11552529 35 18273213118522077444 11578080 2 18124001728913222373 11796584 16 17631740353462988254 12553582 1 18196081369060244863 12616971 3 17967533429204393776 12714826 92 17775570878952282311 12788726 201 18342447150295805071 13032168 30 18263084464646422571 13224815 77 17749107798803738016 13583140 156 17895768313517586297 13631057 29 18339640165096197302 14114206 34 18196070335215292119 14251751 93 18342182167339344614 14787075 74 17765148766993915976 15484559 13 14792450336726794084 15842332 3 18263067856140043594 16752209 62 18200857552823346479 17349148 13 17749664194906019666 17844677 252 17917432060081603056 20511986 3 18262224543559188976 20775438 99 16253322610933125103 21033648 144 16298957592604264212 21709351 56 18113336410441415660 21781055 127 17342377380658720137 22393880 68 18260535758376077444 22907989 373 18343574153808490821 23402539 116 18259704510780253204 23419403 2 14733728307226729101 23559900 14 18129368453520669089 23598288 3 18341898502277173757 25147074 1 18261944163835822066 34934 24 18115306665926267565 463206 1 17832137599801721391 469060 322 14779843710107106043 497634 4 18259986002309066471 5104073 3 18261112968027512872 633830 44 18041573464034286918 70251023 43 17985259918391099367 7970288 3 17912641603156358119 > 531.04 10.71 3.78 1.82 15.03 0.54 -0.3 -0.53 1.92 -6.22 -0.18 -0.4 0.41 -3.07 > 1143.474 > 291.7 > 2 5 10 $$$$