69116540 -OEChem-04252403463D 48 51 0 0 0 0 0 0 0999 V2000 1.2992 2.0028 1.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 0.0850 2.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.1271 0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 1.0905 -0.9442 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 0.0247 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 0.2863 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 1.1378 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 0.5036 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 1.3522 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 1.6108 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -1.4083 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 0.8912 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 0.6021 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5432 -2.1921 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 -1.8481 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 0.9024 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 0.6798 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 -3.4159 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2847 -3.0717 -1.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 1.4617 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 -3.8557 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 1.5666 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 0.1489 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8611 1.0044 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0355 0.0644 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 0.5035 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 -0.9131 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8282 -0.5589 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 1.1687 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 2.0855 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 0.8955 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 -0.4303 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9472 0.7541 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 2.1969 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 0.4671 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2582 2.5720 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5994 1.6924 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 -1.8955 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 -1.2456 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -4.0320 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -3.4137 -2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 1.7600 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -4.8096 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 1.9401 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2826 -0.1868 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 1.3488 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6895 -0.3365 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7171 0.4171 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 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 10 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 16 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 17 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 69116540 > 0.8 > 1 85 89 38 110 107 20 54 93 52 81 39 105 100 55 15 108 75 47 80 113 41 40 49 28 10 73 84 9 23 102 6 70 95 78 58 30 61 4 104 99 31 72 68 60 43 45 106 19 33 35 67 103 36 83 76 37 11 18 29 48 51 79 91 98 112 42 111 64 77 57 86 24 82 46 59 71 3 87 92 94 96 56 25 66 53 114 44 97 63 27 50 7 32 90 21 88 8 65 17 2 101 26 74 22 13 62 12 14 16 109 5 115 69 34 116 > 32 1 -0.57 11 0.12 12 0.63 13 0.66 14 -0.15 15 -0.15 16 -0.09 17 -0.2 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.3 23 -0.11 24 -0.18 25 -0.15 26 -0.15 3 -0.48 38 0.15 39 0.15 4 0.33 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 5 0.3 > 6.2 > 7 1 1 acceptor 1 2 acceptor 1 4 cation 5 4 16 17 20 22 rings 6 11 14 15 18 19 21 rings 6 4 17 23 24 25 26 rings 6 5 6 7 8 9 10 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041EA27C00000001 > 71.2637 > 35.624 > 10675989 125 17613146379002515405 10871710 139 16961852216260802468 10906281 52 17895494539470017261 11421498 54 17561086852404499121 11488393 25 18267872670271872770 11578080 2 18120943798160970949 11991303 11 18335148639012870966 12236239 1 16702304550650098305 12592029 89 18260828159770824338 12760667 363 9511193932069318852 13052359 8 18340485685512378794 13149001 5 17987510597334423696 133893 2 18050582741784492514 13911987 19 18339653316502692772 15238133 3 9511186308475799979 15849732 13 18041275496747162790 16752209 62 18197490943098890002 173720 79 18334566967375503834 17492 54 18336816598003955527 17980427 23 16515693259898988615 20197701 30 18408318874361423734 20344682 1 18187368726856634453 20567600 347 18340768156636503190 21033648 29 18338495501068751552 21304253 335 14057551299111768733 21344244 181 17703242757841515446 21521721 280 18342742961266740785 22224240 67 18413107290586860561 23227448 37 18117847826872692276 23402539 116 17168141264961135433 23557571 272 17314524638467187877 23559900 14 17679854912904822379 3383291 50 18128818548122040718 345986 75 11311511116867420188 3729539 64 18269286677301862550 4340502 62 18342746208514970259 5951187 136 16452589856830025293 59755656 520 18272369789262501198 6669772 16 18200857570461761986 70251023 43 17698174949824554303 81228 2 17689131827267832875 > 513.37 10.47 3.18 1.74 0.04 4.57 0.08 -7.66 0.49 0.69 0.98 -0.21 -0.08 0.37 > 1119.861 > 274.6 > 2 5 10 $$$$