69934456 -OEChem-03292407113D 48 49 0 1 0 0 0 0 0999 V2000 1.5685 -0.9562 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 -1.4025 -0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 -3.7118 2.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -3.9126 -1.9663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 -1.5500 2.8544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 -2.0660 -2.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6721 3.7649 -0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 2.8778 1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 -1.6208 0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 -2.7483 -0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 -2.2610 0.5428 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1525 -2.5347 -0.3008 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8348 -2.4473 2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -2.7804 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 0.6333 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1245 -0.3950 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 -0.7692 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 -1.6528 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 1.5512 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 0.6632 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 1.0328 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3416 -0.2716 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 2.8689 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3765 1.8449 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9636 2.3504 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 0.9100 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 3.2685 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5936 1.9683 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3271 3.2894 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 4.0565 1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 -3.0028 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -3.4320 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 1.2176 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 0.5849 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4044 0.3332 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 -1.0857 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0034 2.6617 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0234 1.0054 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 4.2935 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 2.8569 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 -3.8076 3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -4.0722 -2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 2.5132 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 2.9670 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 4.1338 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 4.5227 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6783 3.8607 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 4.7734 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 23 1 0 0 0 0 7 29 1 0 0 0 0 8 24 1 0 0 0 0 8 30 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 35 1 0 0 0 0 22 26 2 0 0 0 0 22 36 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 37 1 0 0 0 0 26 28 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 69934456 > 1 > 1 70 66 53 41 11 76 28 67 58 43 18 42 4 25 16 26 78 64 19 38 49 37 36 50 57 60 56 27 55 20 35 10 63 33 2 45 30 72 15 7 54 59 22 68 52 17 71 48 29 65 73 8 44 3 9 39 47 23 40 12 69 75 77 51 32 46 21 62 13 74 61 24 5 34 14 31 6 > 40 1 -0.43 10 -0.57 11 0.34 12 0.34 13 0.66 14 0.66 15 0.09 16 0.09 17 0.63 18 0.63 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.65 30 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.5 42 0.5 5 -0.57 6 -0.57 7 -0.36 8 -0.36 9 -0.57 > 11 > 12 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 5 13 anion 3 4 6 14 anion 6 15 19 21 23 25 27 rings 6 16 20 22 24 26 28 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 042B1D7800000001 > 90.9819 > 61.022 > 10708813 3 18410015429050482613 11513181 2 17701258019278463501 11763715 3 16751013225599692166 12156800 1 16522780789055457612 12788726 201 17761788650774513717 12978246 48 18338519741452349585 13583140 156 17823141116985450947 13590594 115 17758676655417097066 14117953 113 18050840027257602157 14787075 74 17395002597283312763 15297060 5 17917997174144335841 17977149 70 17334791777140390350 21716022 299 15337450964466657775 21860390 5 18266743480477623462 23559900 14 17485357881852204679 245318 6 18042419082306600997 3493558 16 18129387011915820078 392239 28 17752775902875713939 469060 322 14347743426861046050 474 4 18260543433203047371 5081480 168 17126240904124989695 5895379 119 18342449374935676152 6287921 2 17913493441578843397 7288768 16 17678168506928331930 > 558.69 9.28 5.87 1.85 1.61 0.81 -0.47 9.05 0.38 -0.58 -0.05 0.14 -1.76 -2.48 > 1188.511 > 308.2 > 2 5 10 $$$$