44246387 -OEChem-05042414023D 47 49 0 1 0 0 0 0 0999 V2000 -0.9742 1.4471 2.6861 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 -1.7835 2.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 -2.3804 -0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8339 -1.3010 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 1.3686 0.6568 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 -0.7355 -1.4068 N 0 0 1 0 0 0 0 0 0 0 0 0 2.6127 1.2767 -1.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -0.2116 2.4134 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 0.7888 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -0.2766 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 -0.9545 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 0.6791 -1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 2.5190 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 2.1028 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -0.8387 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 0.8718 1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3754 -1.1619 -1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 1.1928 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -0.1902 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 1.7345 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 -1.0314 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 0.8933 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 -0.4897 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 -2.8519 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0803 -0.6676 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 -0.5941 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 -2.0372 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 0.7941 -2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 1.2898 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 3.2327 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 3.0811 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 2.1170 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 3.0051 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 1.6141 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 -0.5768 3.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 -1.0292 -2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5261 -2.2281 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1887 -0.6035 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -0.5561 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 2.8106 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 1.3840 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 -3.9450 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2928 -2.5151 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 -2.5963 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8039 -1.4613 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4592 -0.1169 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0206 -0.0425 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 15 2 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 44246387 > 0.8 > 1 17 22 29 3 6 20 25 12 11 24 9 28 16 5 2 21 23 26 8 15 10 19 14 4 27 7 18 13 > 30 1 -0.38 10 -0.12 11 0.41 12 0.64 13 0.3 14 0.14 15 0.62 16 0.5 17 0.27 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 3 -0.36 32 0.4 35 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.47 6 -0.81 7 -0.87 8 -0.49 9 0.21 > 5.8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 donor 6 18 19 20 21 22 23 rings 6 5 8 9 10 15 16 rings 6 6 7 9 10 11 12 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02A3257300000001 > 90.6833 > 55.867 > 10369192 42 17412442999473606960 11140007 195 17632297895450787233 11725454 13 13045949027390442116 12553582 1 18335687373723639455 12633257 1 17630580496969430523 12788726 201 18117842101259585737 13009979 54 17753588184291272834 13103583 49 15339121238355586143 13402501 40 18131077000000719998 13726171 33 18336554806746908780 14251740 79 18129677279118094414 15527383 91 15267341825476367632 15537594 2 18040721325068701633 16752209 62 18270388391904963133 17349148 13 18198610211960921415 17492 54 15719400554842113436 17804303 29 18343018913258250533 19319366 153 17676482891141992818 20465049 17 18261402181849773751 20600515 1 18058144207707846528 21731516 1 18043785732594543605 23175994 123 17346597461031624761 23184049 59 14405186179198361381 23227448 37 12108659370703392646 23559900 14 18059572563717448725 23598291 2 17387685016455223724 238 59 17095245808929846696 2637199 183 18040438793351038682 3027735 51 17058110808508210934 3323516 105 17240484740622827673 465052 167 18187364368266591443 513202 73 14259697615875106596 > 480.81 9.53 2.49 2.28 2.6 0.61 1.27 5.43 -2.24 0.8 0.06 -2 -0.75 0.54 > 1007.388 > 274.7 > 2 5 10 $$$$