@MOLECULE 127450 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 6.0510 -1.6997 1.4201 O.2 1 noname -0.2505 2 C1 4.9480 -1.1216 1.5284 C.2 1 noname 0.1326 3 N1 4.4382 -0.2556 0.6099 N.3 1 noname -0.0963 4 N2 4.1102 -1.2725 2.5648 N.3 1 noname -0.1001 5 C2 3.2516 0.1518 1.0858 C.2 1 noname 0.0666 6 C3 5.0119 0.1455 -0.6614 C.3 1 noname 0.0280 7 C4 3.0711 -0.4638 2.3216 C.2 1 noname 0.0540 8 C5 4.2876 -2.1122 3.6834 C.3 1 noname 0.0355 9 C6 2.2533 1.0063 0.5621 C.2 1 noname 0.0552 10 C7 5.6822 1.5681 -0.6111 C.3 1 noname -0.0129 11 C8 5.7462 -0.9890 -1.4627 C.3 1 noname -0.0129 12 C9 1.9469 -0.1984 3.1328 C.2 1 noname 0.0385 13 C10 3.6819 -3.4864 3.3907 C.3 1 noname 0.0569 14 N3 2.2656 1.5321 -0.6789 N.2 1 noname -0.2133 15 C11 1.1400 1.2713 1.4170 C.2 1 noname 0.0307 16 C12 7.0236 1.6515 -1.3946 C.3 1 noname 0.0482 17 C13 7.2748 -0.8766 -1.2105 C.3 1 noname 0.0482 18 N4 1.0426 0.6870 2.6280 N.2 1 noname -0.2292 19 O2 3.8606 -4.3322 4.5173 O.3 1 noname -0.3949 20 C14 1.2339 2.3139 -1.1378 C.2 1 noname 0.0274 21 C15 0.0826 2.1138 0.9956 C.2 1 noname 0.0059 22 O3 7.8596 0.4544 -1.3792 O.3 1 noname -0.3811 23 C16 1.2803 2.7912 -2.4872 C.2 1 noname 0.0192 24 C17 0.1326 2.6445 -0.2965 C.2 1 noname 0.0014 25 C18 2.5232 3.0601 -3.1351 C.2 1 noname 0.0454 26 C19 0.1030 3.0266 -3.2750 C.2 1 noname 0.0454 27 N5 2.5484 3.5229 -4.4169 N.2 1 noname -0.1854 28 N6 0.1750 3.5010 -4.5484 N.2 1 noname -0.1854 29 C20 1.3952 3.7517 -5.1299 C.2 1 noname 0.1257 30 O4 1.4608 4.2201 -6.3943 O.3 1 noname -0.2089 31 C21 1.4466 5.6399 -6.3745 C.3 1 noname 0.0456 32 H1 4.0941 0.2703 -1.2361 H 1 noname 0.0478 33 H2 5.3662 -2.2313 3.7866 H 1 noname 0.0464 34 H3 3.7111 -1.6506 4.4851 H 1 noname 0.0464 35 H4 4.9982 2.2432 -1.1253 H 1 noname 0.0306 36 H5 5.9396 1.7445 0.4333 H 1 noname 0.0306 37 H6 5.4276 -1.9400 -1.0359 H 1 noname 0.0306 38 H7 5.5880 -0.7867 -2.5220 H 1 noname 0.0306 39 H8 1.7839 -0.6577 4.1077 H 1 noname 0.0857 40 H9 2.6037 -3.3649 3.2865 H 1 noname 0.0577 41 H10 4.2588 -3.9456 2.5880 H 1 noname 0.0577 42 H11 6.7621 1.7765 -2.4454 H 1 noname 0.0566 43 H12 7.6311 2.4034 -0.8911 H 1 noname 0.0566 44 H13 7.4327 -1.1048 -0.1565 H 1 noname 0.0566 45 H14 7.7607 -1.4798 -1.9775 H 1 noname 0.0566 46 H15 3.8164 -5.2498 4.2388 H 1 noname 0.2100 47 H16 -0.7541 2.3494 1.6533 H 1 noname 0.0646 48 H17 -0.6678 3.3002 -0.6396 H 1 noname 0.0646 49 H18 3.4806 2.9075 -2.6368 H 1 noname 0.0848 50 H19 -0.8972 2.8353 -2.8862 H 1 noname 0.0848 51 H20 1.4431 5.9888 -5.3419 H 1 noname 0.0536 52 H21 2.3328 6.0193 -6.8833 H 1 noname 0.0536 53 H22 0.5529 6.0014 -6.8833 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 9 14 2 15 9 15 1 16 10 16 1 17 11 17 1 18 12 18 2 19 13 19 1 20 14 20 1 21 15 21 2 22 15 18 1 23 16 22 1 24 17 22 1 25 20 23 1 26 20 24 2 27 21 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 30 31 1 36 6 32 1 37 8 33 1 38 8 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 13 40 1 45 13 41 1 46 16 42 1 47 16 43 1 48 17 44 1 49 17 45 1 50 19 46 1 51 21 47 1 52 24 48 1 53 25 49 1 54 26 50 1 55 31 51 1 56 31 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1