1082028 -OEChem-05211313533D 53 56 0 0 0 0 0 0 0999 V2000 2.7494 -3.5936 0.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 -3.5216 -1.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.1356 -0.9288 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8732 -0.4512 -0.3166 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 0.7287 -0.4204 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 0.3919 0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 -2.0406 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -0.4578 -1.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -1.2472 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 0.3758 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 -0.0138 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 -0.6274 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -1.5013 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 0.2581 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 0.1743 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.1553 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -0.9372 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7714 0.6932 1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4418 0.6094 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 -2.9453 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7451 0.8690 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5724 2.5797 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 3.1553 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 3.3985 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -5.0245 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 4.5353 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 4.7786 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 5.3468 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 -5.5526 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 -2.5610 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 -2.8066 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -1.2127 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 0.1735 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 -1.9569 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.5804 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 1.2143 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 0.8033 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7584 0.1452 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 -0.0340 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -1.5345 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 0.8980 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2011 0.7436 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7396 1.2078 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 2.5519 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 2.9859 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 -5.3581 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 -5.3916 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 4.9785 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 5.4108 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 6.4214 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 -6.6460 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 -5.2098 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 -5.1774 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 22 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 45 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 1082028 > 0.8 > 1 64 67 27 9 48 23 43 41 17 29 33 63 59 47 34 68 36 57 69 8 52 10 61 18 62 32 19 53 56 26 16 31 11 2 70 21 55 6 54 40 28 39 4 35 14 30 15 13 38 58 3 44 60 65 50 37 20 45 46 42 66 25 5 22 49 51 24 12 7 > 38 1 -0.43 10 0.37 11 0.1 12 0.41 13 0.09 14 -0.15 15 -0.15 16 0.62 17 0.16 18 -0.15 19 -0.15 2 -0.57 20 0.63 21 -0.15 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 28 -0.15 3 -0.84 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.62 7 0.37 8 0.37 9 0.37 > 7.2 > 8 1 2 acceptor 1 4 cation 3 3 5 12 cation 3 5 6 16 cation 6 11 14 15 18 19 21 rings 6 22 23 24 26 27 28 rings 6 3 4 7 8 9 10 rings 6 5 6 12 13 16 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 001082AC00000001 > 113.1871 > 40.723 > 10411042 1 18050565140813743406 10483366 6 18270137785544277988 10937287 8 18124875921780978916 11059845 2 17692785492308983032 11136131 41 18409443683325799520 11505856 67 17182795796412508189 12107183 9 18049704507452594384 12293681 4 17401476057663362647 12390115 104 17979365483583253772 12633257 1 18261097608522575739 12788726 201 17760662364843087534 13140716 1 18265329689165903254 13590594 115 18051415063222204627 13785724 45 17982740675037495527 13878862 14 18336809936942573165 13955234 65 18408887330098869811 14251764 75 18125731320796307161 14790565 3 18123472949186903724 14849402 71 18411706456363537923 14955137 171 18409444770395363698 15142526 21 18124595550700839609 15475509 84 17977670813915254649 15629462 23 17114359465680066983 15878777 1 11080438255864654790 16992752 21 17906179443551636342 17980427 26 18339913926459494094 19301679 30 17618221702553367515 19319366 153 18271805790978629641 21033648 144 18263635333505959837 21033648 29 17603575349484151021 21033650 10 14835587807363536355 21344244 78 18198327473245831171 21639891 77 17611456437397138462 22122407 14 18270135534939333833 23559900 14 18411139117355012443 23845131 108 18191583275174519179 283562 15 17763736994507151975 3178227 256 18408608067652698296 3380486 145 17763701505229009694 38570 142 18127709316043900660 4058900 60 18267033931915019753 4144715 1 17402894918161014112 4408954 87 17547320124959731467 474 4 18271526485313434885 5104073 3 18116709806056093369 6058803 2 18129931369589171255 633830 44 18129103492524127812 6697151 62 17973982000318892503 77188 2 18121778331638598726 79837 15 17689435314168076880 9849439 229 17912914277934508913 9896288 288 17684933896706307842 9981440 41 18049439541638365067 > 565.14 12.07 7.77 1.27 25.16 1.62 -0.01 -5.87 3.18 -18.37 2.8 1.15 0.56 -1.24 > 1221.154 > 306.9 > 2 5 10 $$$$