134159949 -OEChem-12252222563D 42 45 0 0 0 0 0 0 0999 V2000 6.3172 -0.5961 -0.3869 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 1.4365 0.2229 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1772 -0.7615 -0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 -2.1780 -0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4101 0.4882 0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8380 3.9090 0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3126 -3.2713 0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 1.9033 -1.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 -1.0706 2.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8462 -0.2753 0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 -1.9363 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2189 -0.2561 -1.7946 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 0.3038 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 -0.8935 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 1.5250 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4357 0.3975 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 0.2015 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 -0.9315 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1857 -2.0728 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 0.2758 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5226 -1.9754 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 2.7148 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0582 1.5770 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2781 2.8242 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -0.4388 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 1.0615 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4293 -3.1440 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 1.1328 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -0.3678 1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 0.4181 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 -3.0384 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 3.6268 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1384 1.6609 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 -1.0476 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 1.6179 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8698 -4.0797 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0224 -2.9989 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -2.0939 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8926 -4.0298 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 2.3219 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -1.5573 2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5414 -0.8428 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 1 12 2 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 30 1 0 0 0 0 6 24 2 0 0 0 0 7 27 1 0 0 0 0 7 39 1 0 0 0 0 8 28 1 0 0 0 0 8 40 1 0 0 0 0 9 29 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 25 29 1 0 0 0 0 25 34 1 0 0 0 0 26 28 2 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 M END > 134159949 > 0.8 > 1 7 3 5 6 4 2 > 38 1 1.67 10 -0.68 11 -0.65 12 -0.65 15 0.08 16 0.08 17 0.05 18 0.08 19 -0.15 2 -0.15 20 0.03 21 -0.06 22 -0.14 23 -0.14 24 0.54 25 -0.15 26 -0.15 27 0.42 28 0.08 29 0.08 3 -0.15 30 0.08 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 38 0.45 39 0.4 4 -0.53 40 0.45 41 0.45 42 0.5 5 -0.27 6 -0.57 7 -0.68 8 -0.53 9 -0.53 > 4 > 16 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 donor 1 9 donor 4 1 10 11 12 anion 6 13 15 16 22 23 24 rings 6 2 13 14 15 17 18 rings 6 20 25 26 28 29 30 rings 6 3 13 14 16 19 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 07FF1E4D00000001 > 85.6035 > 81.342 > 10319926 262 18200579341973860106 10411042 1 18196369450239806879 10595046 47 18336267937591396004 10670039 82 18410290311188453886 11056379 131 18412825802841519767 11315181 36 18333731329415819821 11524674 6 16271927142427615599 11545043 162 17989485225569989960 11796584 16 18060420180146054150 12107183 9 17903064547776842403 12166972 35 17822854307121262757 12236239 1 18260547823055450824 12390115 104 18058736776246611265 12403259 415 17703500052278273944 12788726 201 18337107977555110763 13009979 54 18189058745607230333 13583140 156 17346307194029733238 13782708 43 17489300918968977006 14294032 229 18340769222885982649 14347332 77 18341051899419152559 15021287 119 17749115478095033124 15042514 8 18412262870320934835 15183329 4 18409736136491457006 15250474 111 18261377919658634075 15419008 42 17843971329844100484 15439362 3 17838338480488823909 1577012 14 18187370930728797540 16990350 14 16974216795815197169 17844677 252 18341617048717563016 18681886 176 18411132580804665096 18927931 339 18343017813952396615 21033648 29 17417511558765900112 21130935 74 18410848834086141450 21236236 1 18342174466816176601 21267235 1 18337111276026813627 21792961 116 16988567863020931732 2297311 6 18342459274539919819 2303208 19 17632577167072533738 23081809 10 17967532359657173954 23522609 53 17896341146364939916 23559900 14 18130228147074901516 23569943 247 16951667118278228922 25147074 1 18113892724364435466 2747138 104 18263927807640883531 3004659 81 18187356679441727118 335352 9 18412257329913694437 34797466 226 17703236243225225132 3633792 109 17603854642000166799 397830 11 17773863350833052272 4073 2 18260834817503065178 497634 4 18113613504335304079 504579 68 18260821601329441783 5104073 3 18342730836431412424 5265222 85 18130506444435241782 559249 180 18411698755772188310 57527293 21 17201639089687579573 59755656 215 18129100031012309590 6700243 42 17771659911940280989 > 556.67 17.33 3.31 1.07 18.08 0.43 0.14 -5.1 -1.66 -8.02 -0.07 1.64 -0.11 -1.27 > 1230.001 > 300.2 > 2 5 10 $$$$