49795390 -OEChem-04192422103D 51 54 0 0 0 0 0 0 0999 V2000 -1.2322 1.4699 1.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 3.4255 1.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1519 3.0837 -0.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 -4.3393 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -1.2778 -0.2121 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -3.3013 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 -4.3945 0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -2.6393 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -1.0978 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 -0.7254 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -0.3326 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 -3.0654 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 -2.1574 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 0.2822 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2893 0.1734 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 -2.3530 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 1.3365 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 0.1695 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 1.1979 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 0.3765 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 2.2782 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0904 1.1109 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7632 2.4255 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 2.1654 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 1.6042 -1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5524 2.6288 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 -4.9261 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.8247 2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 2.9073 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 3.1495 2.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 0.7014 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -2.3583 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -2.6283 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0319 -0.6430 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 0.9888 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 -0.4094 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 -5.0251 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 3.1009 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 0.9640 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3242 1.7628 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 3.5832 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -6.0189 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 1.2623 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6532 -0.2513 2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 0.9797 3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6371 2.9889 -2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6646 1.9735 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8276 3.7258 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 2.9454 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 2.3508 2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 4.0551 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 30 1 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 37 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 49795390 > 0.8 > 1 57 49 41 62 18 60 71 50 40 55 56 14 34 30 33 72 65 21 35 68 58 32 17 10 16 45 13 28 24 52 38 46 26 37 64 31 19 70 63 42 44 4 27 67 47 36 8 61 69 51 23 20 9 66 59 53 43 12 2 25 29 39 54 48 15 22 3 5 6 11 7 > 42 1 -0.36 10 -0.03 11 -0.18 12 0.15 13 -0.15 14 0.03 15 0.05 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 0.57 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 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 0.06 5 0.33 6 -0.57 7 -0.54 8 0.14 9 -0.2 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 8 cation 5 5 6 8 9 16 rings 6 14 17 18 21 22 24 rings 6 15 19 20 23 25 26 rings 6 5 8 10 11 12 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7D13E00000001 > 119.8465 > 50.862 > 10670039 82 17759259766321604436 10675989 125 18200583714019699592 10937287 8 18408323272096601343 1100329 8 18337672997635685330 11582403 64 17386554774631571099 12788726 201 17827633978688543026 13402501 40 17265260238459093768 1361 2 18334574621086756173 13878862 14 17972577928012275389 13911987 19 17686648765410450854 13965767 371 18041824182761149764 14468879 13 18113907056517756529 14790565 3 18338234869709908607 14848178 96 18409448063870661876 15439362 3 18337107865859535284 15961568 22 16682317950951747788 17980427 23 17982695690082968766 18681886 176 17982999060365266979 19302320 297 16396635590045682937 19319366 153 18197765623505566231 19427546 62 18262519161742240311 20510252 161 17981052130552348098 21033648 29 18409167735613561900 21049683 118 18115569509793356177 21344244 78 17328845622621281051 21860390 5 18056480552315528494 23559900 14 18197768917128368435 238 59 18337962173092521688 283562 15 18046915063004963242 3178227 256 18047203950810176219 3380486 145 17903369439443596291 350125 39 18266188408243516590 3886686 26 18192965241791413434 469060 322 17829343714668578467 474 4 18265616472590355391 495365 180 18189613852190804685 5252454 2 18265921179340614688 7808743 9 18189623920190668100 9777508 108 18338234993451518127 9981440 41 18268413806439118154 > 578.97 10.15 6.14 1.72 3.61 6.74 0.88 -12.58 -4.97 2.08 1.24 -0.12 -1.67 1.68 > 1278.25 > 311.6 > 2 5 10 $$$$