56692814 -OEChem-04252422323D 56 58 0 0 0 0 0 0 0999 V2000 -6.5795 0.4334 0.7026 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 3.0117 -0.5151 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9706 -0.1206 1.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9361 1.8022 0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -1.0753 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 -1.6318 0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1107 -0.6137 -0.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 1.2032 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 0.5336 0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6842 -0.2986 -1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1071 -2.0750 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8163 0.3095 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7252 -0.7982 -2.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4328 -2.4885 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 -0.6660 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1049 1.1890 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 0.1174 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 -0.7620 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 1.0930 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 0.0175 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 0.4414 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 1.1572 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 1.4147 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 1.1052 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 -0.9188 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 2.4991 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3080 -0.9512 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 0.4090 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 -1.6151 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6806 -0.8942 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7294 -1.8281 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5951 0.7857 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7080 -0.7471 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9118 -2.6647 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2966 -2.3318 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4790 -0.4543 -3.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7196 -0.4144 -2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7884 -1.8889 -2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 -3.5659 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2601 -2.2592 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6307 -1.9771 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6714 -1.3601 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6133 1.9489 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -1.5260 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 1.7741 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 2.0619 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0580 2.1585 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 -1.4571 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 3.1984 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1365 0.9552 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -2.6744 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5254 -0.0923 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0358 -0.4656 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9245 -2.6533 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3828 -2.2755 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6668 -1.2968 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 5 20 2 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 46 1 0 0 0 0 9 22 1 0 0 0 0 9 23 2 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 56692814 > 1 > 1 5 9 14 8 4 6 15 11 3 2 13 7 10 12 > 38 1 1.45 10 0.36 11 0.36 12 -0.01 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.08 20 0.54 21 0.05 22 0.17 23 0.44 24 -0.15 25 -0.15 26 -0.11 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 0.28 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.36 7 -0.85 8 -0.49 9 -0.57 > 10 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 22 23 26 rings 6 12 15 16 17 18 19 rings 6 21 24 25 27 28 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0361104E00000001 > 70.0111 > 40.617 > 10 15 12679460872408385620 10670039 82 16515681113652601213 11135926 11 18334012783941216899 11181472 205 13912868788331160196 11386260 185 17095524049754428340 11408170 108 17846786161865035862 11638347 137 15698004012302043278 12013929 27 18117554253232039815 12082328 90 18412825807505479373 12089408 11 17846499236447725152 12166972 35 18272933846896070105 12498461 61 17346591980854186246 12539745 222 17845659136729398880 12539765 74 11242247425063071576 12592606 108 18408604773222865234 12645989 146 18335703870835727581 12838862 33 18186790393168973394 13383668 254 12252480890453948852 13685833 64 18334018285493441344 13947947 19 18343304795462192550 14251764 18 18131350834330479852 14461889 52 14117802443942497669 14856354 85 13695875857159755105 14918687 75 17775558763767438622 15065858 18 18341890771826553832 15183329 4 17821723935895086225 15392192 104 16415478277713768732 15461852 350 13984661499853452995 15690457 1 18060134337145164974 1754908 1 16056876948705955574 2026 5 18338800018423620578 21267235 1 18334581218599367656 21521721 280 10303819782278409021 21792961 116 17749387027902916936 232437 2 18412266117422056450 23559900 14 18115309006947428601 23569917 315 18262244442781469123 23576562 1 14852463193331287783 249057 25 17988094365000071417 3004659 81 17676211269653429280 335352 9 18260833705069481838 335507 130 17917996096688111319 3711267 37 8502373373263750702 4169191 19 8070036562637519763 4353968 344 18341044134566752309 44389302 135 17917429754085624702 5758199 1 9727633903924422564 59682541 35 12607401117611368478 59755656 215 17458339741140730523 99344 41 18272371953641519383 9953998 17 13110969743248360135 9962374 69 18342450474684602476 > 607.24 34.1 2.37 1.35 29.1 0.58 -0.7 -22.62 -5.3 1.13 -0.31 -4.21 -0.31 -0.24 > 1258.4 > 349.6 > 2 5 10 $$$$