7939346 -OEChem-05082421023D 50 52 0 0 0 0 0 0 0999 V2000 -3.0020 -1.7700 0.9300 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 2.9837 1.4985 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2626 3.3306 -0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 -0.3158 -0.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0553 0.3544 -0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2357 -0.4221 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4158 -1.2870 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 0.7738 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 -0.1935 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -0.6305 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 0.6582 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 -0.7411 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 -1.4741 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 0.5250 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 -1.5789 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 0.4203 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 -0.4120 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 2.1173 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3915 -0.9501 2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4892 0.4641 -2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 -1.3281 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 -0.1606 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7580 -1.9685 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4617 0.3831 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 2.8805 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8483 -1.4096 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7043 -0.2492 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -2.3188 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4610 -1.2614 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 1.7423 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 0.8997 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 0.6192 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 0.2379 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -1.3439 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 -2.2436 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9397 1.3664 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 -2.4032 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 1.1596 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 2.1996 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 2.6546 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 0.0538 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3856 -0.9802 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0110 -1.6608 2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0411 1.2707 -2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 0.3479 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -0.4634 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8778 -2.8748 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 1.2894 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8212 -1.8896 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5636 0.1711 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 25 1 0 0 0 0 3 25 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 17 2 0 0 0 0 5 22 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 20 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 18 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 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 25 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 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 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M CHG 1 2 -1 M END > 7939346 > 1 > 3 7 2 20 8 18 16 21 17 4 15 1 11 19 9 13 12 10 14 6 5 > 34 1 -0.08 10 0.03 11 0.14 12 -0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.33 18 -0.11 2 -0.9 21 0.04 22 0.23 23 -0.15 24 -0.15 25 0.91 26 -0.15 27 -0.15 3 -0.9 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.84 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 0.1 7 0.37 8 0.37 9 -0.09 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 25 anion 5 1 5 17 21 22 rings 6 21 22 23 24 26 27 rings 6 6 10 13 14 15 16 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0079251200000003 > 81.2878 > 40.724 > 10670039 82 18340503179620628980 11315181 36 18335143111610831063 11719270 70 18335134285364159658 12166972 35 17968097550945714452 12236239 1 18113617889280855734 12516196 113 18201718474743792091 12788726 201 18338794520606330947 13533116 47 18335700516851553650 13914758 101 17095516254224832268 14068700 675 18409729573386445852 14294032 229 18124892174038363609 15183329 4 17167857547932491890 16087824 20 18199190591224803113 16992727 255 18115865205850674773 16994733 274 16153701029617287837 17492 89 18126850391546913086 1813 80 17417824958524814645 200 152 18335140899080311374 20554085 129 12757420713425560181 21049683 271 18263648519066114101 21236236 1 18201722799944742465 21403212 168 8790615771028137829 21641784 216 18338813237884435476 23198884 109 16805039623368253927 23536379 177 17530681013284038343 23559900 14 18114740563983360949 23569943 247 15553346716916299886 23576562 1 18198895011215776901 249057 25 18114748136343227576 283562 15 18342178804685731699 3004659 81 18040992951321574522 329604 57 18411138043285835493 34797466 226 17346321527343272364 3633792 109 17677045750710936618 4073 2 16226338126507645090 4098825 35 17530958064813348925 504579 68 18114475496146030206 5385378 56 11530746090567917869 5486654 2 18412829109576408910 5969126 39 18131346389203047041 7495541 125 18339364192695389663 9663363 56 17989480827929777315 > 537.8 18.51 2.48 1.52 5.62 2.22 0.05 -7.46 -5.03 -1.79 1.02 1.67 0.42 -1.39 > 1135.749 > 303.4 > 2 5 10 $$$$