56399723 -OEChem-05092407343D 47 51 0 0 0 0 0 0 0999 V2000 -2.6066 -0.0885 -0.8133 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 -1.2635 2.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 1.8428 0.2707 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 1.0880 -0.3845 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -0.4230 0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 -1.1159 1.4847 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 -1.1223 1.3528 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 0.0772 -1.4736 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 3.4606 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 3.5925 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 2.6827 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 2.2444 1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 0.8008 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 -0.4657 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1555 -1.5035 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7569 0.0789 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4326 -1.2496 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -0.7471 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0256 0.3305 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3735 -2.2785 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9612 -0.6922 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 -1.9985 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -0.6035 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8865 -0.6139 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2493 -0.4770 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3119 -0.8911 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5975 -0.7261 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6504 0.2215 -1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7785 -0.1601 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 4.4260 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 2.8783 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 3.8087 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 4.3976 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 2.0915 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 3.3632 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 2.3479 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 1.5525 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8725 -2.5183 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 1.3454 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1285 -3.3046 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 -0.0101 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9434 -0.4646 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 -2.7960 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1703 -1.3330 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4568 -1.0381 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7714 -0.0220 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7374 0.6680 -2.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 18 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 4 16 1 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 25 1 0 0 0 0 8 28 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 46 1 0 0 0 0 M END > 56399723 > 0.8 > 1 9 29 11 3 21 26 27 32 24 31 16 20 22 8 15 28 25 17 33 13 30 10 5 19 18 14 7 2 23 12 6 4 > 36 1 -0.08 11 0.37 12 0.37 13 0.41 14 0.09 15 -0.15 16 0.31 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.44 24 0.33 25 0.36 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.84 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.49 6 -0.34 7 -0.34 8 -0.62 > 6 > 10 1 2 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 3 3 4 13 cation 5 1 6 7 23 24 rings 5 3 9 10 11 12 rings 6 16 17 19 20 21 22 rings 6 4 13 14 15 16 17 rings 6 8 25 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 035C976B00000001 > 99.1158 > 50.78 > 10 15 11383826069746309350 10165383 225 17094959952601476675 10670039 82 17604143740865607469 10673678 19 17242755297138970188 10693767 8 18341607088562407182 10816530 90 18041841843857003796 11115154 58 18273219668870015513 11720765 8 18340488971009912144 12107698 1 18201720652508690337 12166972 35 17632574972486696833 12516196 113 18342739615660984682 12788726 201 18337110047776716490 13540713 4 18045788046369129603 13631057 29 18340492150033842448 13726171 33 15286185174249100797 14068700 675 17418094308434367969 14170010 4 18341891930571282328 14294032 229 17058951948595314953 14347329 18 17096350771050872677 14681490 219 18408885100994960233 14931854 50 18114457877715252661 15183329 4 18409167684426661299 15198563 99 18189344481002329380 15419008 42 12318640700542884969 15419008 47 18040712568116085165 15439362 3 18125156288915259416 15475509 35 14332583155153787836 15629462 23 18337967679382896979 15849732 13 17846779619706125431 16988056 13 18263076768055537573 16994733 274 14923941236986946045 18335252 114 18341038671790020125 18365409 1 17978518533439887229 18608769 82 17168434856731828115 20465049 17 18259702311229827787 21033648 29 17822846602419477161 21304304 249 13542467574519106140 21641784 216 18189357701095944716 21792961 116 17968101885074085514 221357 26 18335417958783110629 22224240 67 8862939463827631165 22289505 5 18334290985108031141 23559900 14 18339358682120259707 23576562 1 18262798613731313319 249057 3 18342454876799727863 3004659 81 18114183030036434366 340366 18 18201437038237353223 4073 2 15430040946453485995 4339292 15 18130515111996237358 4340502 62 8574712403543613936 437815 12 18411700976291567837 46194498 28 17749388221239746492 484989 97 18187654669148089579 5219985 9 18059857242586729416 5758199 1 11602543125802946454 59521099 67 17703783761066150065 7399639 24 10735892650827092835 > 564.9 19.93 2.83 1.5 20.31 3.49 -0.13 -11.73 10.31 -3.15 -0.54 0.97 0.02 0.9 > 1242.394 > 307.3 > 2 5 10 $$$$