70310412 -OEChem-04252420443D 50 53 0 1 0 0 0 0 0999 V2000 5.0858 -2.9826 -0.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 -2.6536 1.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6231 -1.2597 -1.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1067 -2.3969 -0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2638 1.6956 0.5481 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 1.6925 1.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 2.8981 -0.8647 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 1.9497 -1.5849 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 0.6405 0.9005 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9158 1.1414 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 2.6805 1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 2.1368 2.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 0.1285 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 1.7665 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 0.6902 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5772 -1.2061 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 0.9931 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 0.8332 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 -0.4818 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -1.6764 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 0.5228 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -0.8118 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 -0.2231 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0136 -1.5217 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 2.9214 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 -1.3918 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -2.7025 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9666 -3.3826 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 -0.1955 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 1.9172 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 0.3043 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 2.9107 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 3.6139 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 2.9160 3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 1.3036 3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 2.4928 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 -1.8819 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 2.0374 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 -0.5388 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 1.2072 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3584 -0.1389 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 3.8182 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 -3.4284 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0268 -0.5239 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4956 -3.6736 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -1.9371 2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -2.6603 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7673 -4.1174 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 -3.8960 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0583 -2.9246 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 43 1 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 22 1 0 0 0 0 3 44 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 36 1 0 0 0 0 7 14 2 0 0 0 0 7 25 1 0 0 0 0 8 18 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 25 42 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 70310412 > 0.8 > 2 47 58 53 32 61 6 31 37 14 68 11 62 19 35 9 51 72 8 57 65 23 64 63 5 13 54 59 18 66 22 26 43 55 41 44 42 60 67 70 25 16 10 49 20 15 75 17 12 71 39 45 50 30 34 76 46 69 38 48 21 7 40 3 27 78 33 24 1 73 52 56 4 36 74 29 77 28 > 36 1 -0.53 10 0.37 11 0.37 12 0.27 13 -0.14 14 0.41 16 -0.15 17 -0.15 18 0.31 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.47 26 0.08 27 0.28 28 0.28 3 -0.53 36 0.36 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 -0.84 6 -0.9 7 -0.62 8 -0.62 9 0.41 > 5.2 > 12 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 6 donor 3 5 7 14 cation 3 7 8 25 cation 6 13 16 17 20 21 22 rings 6 15 18 19 23 24 26 rings 6 5 6 9 10 11 12 rings 6 7 8 14 15 18 25 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 0430DA0C00000002 > 114.4345 > 61.08 > 10693767 8 18052519261557080623 10928967 22 17917705825196483318 11796584 16 18267579122621354996 12363563 72 17489018267609161216 12553582 1 17824254020220866689 12596602 18 14332828384384716958 12623949 98 17842843501618585471 12633257 1 16773517766880780292 13103583 49 17345493590148992571 13402501 40 18412546530671660367 13533116 47 17700695331555501507 13631057 29 18412833482411739590 13690498 29 18408886243551161599 13941206 138 17604431778035589587 14022347 108 17678441177601939593 14251740 79 18263929851649202866 14251757 5 18113905982648987499 14251764 30 17918002693435962270 14347332 77 18335415764165722079 14866123 147 18057609763826850313 14910302 57 18336253600547411261 14931854 50 18114176436792942335 14950920 106 16629968870844710563 15064986 266 18114480992865190652 15250474 111 18115580431832450930 15475509 8 18334851767231745567 16752209 62 17750492114424688761 17909252 39 18044390541378866412 19958102 18 17968367944859211638 20693207 138 18340477932822116048 20775438 99 17478022313628773167 21307412 95 18412254057027257215 221357 26 18410009965841331219 22393880 68 18260267409167667060 23559900 14 18409719673265347341 2838139 119 11458426873028901302 312425 83 17749677281729750596 329604 57 18413394228914997926 44062 13 18338793425294503781 474144 1 17387957695455327890 484985 159 17987529129975588747 59755656 520 18198340646744613621 633830 44 15864365588640400932 6669772 16 17627790044461039040 6823239 73 18340755022810856136 7918774 8 17489602146990392412 7970288 3 17846505828895964630 8863177 126 18129939095559732831 9709674 26 18335415819942144729 9862886 166 18409729539516726538 > 532.83 12.95 3.91 1.82 11.64 0.88 -0.76 10.41 7.3 -3.3 -0.27 0.21 -0.6 2.02 > 1164.148 > 286.7 > 2 5 10 $$$$