42601033 -OEChem-04162403243D 58 62 0 0 0 0 0 0 0999 V2000 3.1929 0.1567 -2.8286 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 0.1686 2.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 1.5292 0.6294 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 -0.6081 0.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0064 2.9186 -0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 0.7405 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 1.6162 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 1.2436 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 2.8506 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 1.0991 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 0.7342 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 -1.5034 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 1.1614 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 1.0233 -2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 0.5138 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 3.8635 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 0.5873 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 0.6586 -2.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9233 -2.9396 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5798 2.1212 1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2328 3.5144 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 -0.3460 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 1.3798 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 -3.5903 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 -3.6213 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -0.4868 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 1.2390 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 0.3057 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 -4.9224 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0027 -4.9535 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 -5.6040 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -0.0455 -4.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 -0.8043 3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -1.0701 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 1.2784 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 -1.3175 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 -1.3459 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9459 0.1110 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 1.1317 -2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 4.9058 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 0.5049 -4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5164 1.8879 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9350 4.2705 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -0.9778 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 2.1208 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 -3.0695 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 -3.1251 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 -1.2314 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3058 1.8606 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -5.4289 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -5.4842 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 -6.6412 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 -0.3233 -4.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 0.8765 -4.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 -0.8811 -4.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4990 -0.7783 3.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 -1.8166 2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 -0.5570 4.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 32 1 0 0 0 0 2 28 1 0 0 0 0 2 33 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 20 2 0 0 0 0 13 38 1 0 0 0 0 14 18 2 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 16 40 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 29 1 0 0 0 0 24 46 1 0 0 0 0 25 30 2 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 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 42601033 > 1 > 2 14 8 20 21 11 3 5 12 9 7 17 19 13 18 15 16 4 1 6 10 > 48 1 -0.36 10 -0.15 12 0.51 13 -0.18 14 -0.15 15 0.08 16 -0.11 18 -0.15 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 0.33 30 -0.15 31 -0.15 32 0.28 33 0.28 34 0.4 35 0.15 38 0.15 39 0.15 4 -0.85 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.07 7 0.17 8 0.05 9 0.14 > 7 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 3 3 5 9 cation 5 3 5 6 7 9 rings 6 17 22 23 26 27 28 rings 6 19 24 25 29 30 31 rings 6 3 9 13 16 20 21 rings 6 8 10 11 14 15 18 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 028A0A4900000002 > 118.7976 > 50.864 > 10074138 170 18341325678178134339 10258939 38 17202745095453867157 11049842 53 18119274794906381398 11135926 11 15864928676348917260 11227688 84 15214120991821231944 11552529 35 18335969969971559936 11607047 191 17986661576678495832 12160290 23 18262252117808087231 12422481 6 17678740033588792241 12549972 3 17631195029501240854 12633257 1 18411414016721040248 12788726 201 17974595759645695955 12988421 55 18196647402700231121 14020679 6 18059564776562290897 14068700 675 18050552238515643338 14675020 138 18267313032492208089 14950920 106 18265876095343572968 15320294 125 18113613452331485738 15842332 3 17750529540305437260 16728300 4 17749118828828706251 18681886 176 17900862359046640693 20505436 4 17172976908447129860 21033648 29 18128551387632718865 21120745 212 18122069972676369865 22956985 138 17538300436356213939 23559900 14 17914638088833726844 244849 19 17489325074228832414 3380486 145 17241028982004975444 376196 1 17415850093665055789 3882209 13 17698154390486144967 44880168 125 17971454240662417082 463206 1 17469038221292790266 5171179 24 16821640848920825829 563151 248 18260828168192071394 6058803 2 18115595996757079996 613672 6 17840314642065671863 6679774 75 17824283508744674187 6691757 9 18338786849509818856 9658208 31 18199491912025803455 9981440 41 17274809247437246500 > 652.44 12.8 6.28 3.12 14.2 10.73 2.28 -6.4 -11.8 -14.62 -1.78 5.67 -0.13 -2.96 > 1449.807 > 350.2 > 2 5 10 $$$$