69964051 -OEChem-05052412193D 46 50 0 1 0 0 0 0 0999 V2000 4.2879 -0.7196 -0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 2.2280 1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 1.7054 -0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 -3.0158 -0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 -0.1388 -0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -0.6839 -0.9614 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 -1.5211 0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 1.8656 -0.7376 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 1.4926 -0.4798 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 0.3456 -0.4405 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0945 0.8821 0.8251 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5661 0.6900 0.5174 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5660 -0.6332 -0.2375 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6589 -0.6024 0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7081 -1.8421 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5844 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5033 0.0321 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -0.2904 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 0.2058 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -1.3965 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 -0.0937 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8377 -0.5178 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0940 0.1812 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9965 -0.6432 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 2.2317 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2684 0.0301 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2199 -0.3761 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 1.1006 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 0.2752 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 0.7115 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3321 -0.6688 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 -1.6230 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -1.9081 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 -1.8070 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 1.0850 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 -0.5341 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 -2.1773 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 -1.2174 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 2.5189 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9588 1.5205 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 0.5122 2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9652 -0.9442 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7808 -3.7720 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 3.2569 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2287 0.2382 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1435 -0.4773 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 39 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 38 1 0 0 0 0 7 18 1 0 0 0 0 7 20 2 0 0 0 0 8 16 2 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 69964051 > 0.8 > 1 26 46 58 33 67 34 39 65 21 37 38 48 19 49 60 63 23 2 40 66 4 16 68 11 27 61 54 45 47 35 51 20 56 22 59 41 43 15 64 3 17 31 30 44 62 7 55 29 14 32 12 69 10 8 50 36 52 57 28 6 18 24 25 53 42 13 5 9 > 37 1 -0.56 10 0.54 11 0.28 12 0.28 13 0.28 14 0.51 15 0.28 16 0.11 17 0.14 18 0.23 19 0.17 2 -0.68 20 0.04 21 -0.14 22 0.1 23 -0.15 24 -0.15 25 0.47 26 -0.15 27 -0.15 3 -0.68 37 0.15 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 5 0.05 6 -0.87 7 -0.57 8 -0.57 9 -0.62 > 4.6 > 17 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 cation 1 6 donor 3 5 7 20 cation 3 5 8 16 cation 3 8 9 25 cation 5 1 10 11 12 13 rings 5 5 7 16 18 20 rings 5 6 14 17 21 22 rings 6 21 22 23 24 26 27 rings 6 8 9 16 18 19 25 rings > 27 > 4 > 1 > 0 > 0 > 0 > 1 > 1 > 042B911300000001 > 81.141 > 86.983 > 10299344 5 17988925573893216295 10906281 52 18262536860853859669 11089746 13 17989208166099435769 11315181 36 17703791453583755843 11524674 6 17603307077142106035 11646440 116 18334584559667205945 11719270 70 17385719184180681387 11796584 16 15864074298998540993 12166972 35 18343022207240093657 12236239 1 18060420231564017367 12516196 113 18410012152385613373 13533116 47 18413106148247171498 13862211 1 18407759226926577719 13914758 101 18343582915821635169 14251764 18 17989205962253536064 14840074 17 18411697703499919919 14849402 71 18129383872527498609 15183329 4 17418098727965991667 15461852 350 16630520740541975221 1577012 14 17775288274488733337 15849732 13 18272369798247763023 18222031 100 17095245804793089684 19141452 34 18272369818958111079 20028762 73 18130785642425879078 21130935 74 18411702101699957395 21236236 1 18334857165536670989 21267235 1 18261398814521086550 21641784 216 17676784071307293653 21792934 111 18336535041175043584 22224240 67 18343579676814666802 23081809 10 18131354115680011179 23522609 53 18057067824231565825 23536379 177 17203613683437358607 23559900 14 17313108587269843725 23569914 152 17183309865401240647 23569914 2 16267942374797231905 23569943 247 18192993725276529123 23845131 108 17404025820787079809 24771293 8 18269267036132126480 255183 451 17843979048739757286 3004659 81 16442786829714470750 3009799 131 17967247620036183741 34797466 226 15841278150258463360 3633792 109 18273208674301843685 4073 2 18267021837630025202 4325135 7 17989488532789857252 4340502 62 15791726416927106746 5104073 3 18338228251133936688 5265222 85 15213882508955347075 59755656 215 17749669601837952426 67856867 119 17559954493205063697 > 507.27 19.25 1.91 1.1 8.83 0.02 0.14 4.25 1.61 -3.69 -0.1 1.11 -0.1 -0.13 > 1128.412 > 270.5 > 2 5 10 $$$$