@MOLECULE 72710781 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.3381 3.5900 3.3114 O.3 1 noname -0.2818 2 O2 2.3608 4.1825 4.2070 O.3 1 noname -0.2181 3 O3 2.0679 2.0217 3.6433 O.2 1 noname -0.2579 4 O4 -2.6502 -0.0269 -3.8252 O.3 1 noname -0.2661 5 O5 -4.1355 0.4736 -1.6061 O.3 1 noname -0.2650 6 N1 3.2817 2.9320 -0.3750 N.3 1 noname -0.2942 7 N2 -0.0031 1.6159 0.6692 N.3 1 noname -0.0849 8 C1 5.3474 2.7443 1.0927 C.3 1 noname 0.0053 9 C2 4.4650 2.0241 2.1781 C.3 1 noname 0.0002 10 C3 2.4346 2.3427 0.7349 C.3 1 noname 0.0488 11 C4 3.2010 1.3355 1.6260 C.3 1 noname -0.0245 12 C5 4.5168 3.6181 0.0908 C.3 1 noname 0.0048 13 C6 6.4654 3.5785 1.8537 C.3 1 noname 0.0653 14 C7 1.2511 1.6723 0.1627 C.2 1 noname -0.1134 15 C8 3.5653 2.1238 -1.6060 C.3 1 noname 0.0030 16 C9 1.3040 1.0963 -1.1119 C.2 1 noname -0.0389 17 C10 2.5344 1.0180 -1.9547 C.3 1 noname 0.0238 18 C11 4.1015 2.9299 3.2537 C.2 1 noname 0.0926 19 C12 -0.0114 0.8158 -1.4490 C.2 1 noname -0.0317 20 C13 7.8969 3.0894 1.5549 C.3 1 noname -0.0378 21 C14 5.0765 3.6733 3.7867 C.2 1 noname 0.0079 22 C15 -0.7841 1.0737 -0.2775 C.2 1 noname -0.0868 23 C16 2.8202 3.0183 3.7009 C.2 1 noname 0.1062 24 C17 -0.5997 0.4495 -2.6882 C.2 1 noname 0.0040 25 C18 -2.2004 0.9199 -0.2720 C.2 1 noname -0.0018 26 C19 -2.0214 0.3298 -2.6850 C.2 1 noname 0.0372 27 C20 -2.7916 0.5728 -1.5262 C.2 1 noname 0.0413 28 C21 -2.7613 -1.4414 -3.8819 C.3 1 noname 0.0424 29 C22 -4.6833 1.7358 -1.9570 C.3 1 noname 0.0424 30 H1 5.7843 1.9630 0.4597 H 1 noname 0.0349 31 H2 5.0882 1.2407 2.6247 H 1 noname 0.0360 32 H3 2.0747 3.1594 1.3687 H 1 noname 0.0531 33 H4 2.5643 1.0261 2.4549 H 1 noname 0.0293 34 H5 3.5156 0.5021 0.9979 H 1 noname 0.0293 35 H6 4.2507 4.5621 0.5662 H 1 noname 0.0434 36 H7 5.1513 3.8653 -0.7603 H 1 noname 0.0434 37 H8 6.4452 4.6304 1.5532 H 1 noname 0.0609 38 H9 3.6847 2.7913 -2.4593 H 1 noname 0.0434 39 H10 4.5318 1.6344 -1.4854 H 1 noname 0.0434 40 H11 2.2598 1.0959 -3.0066 H 1 noname 0.0330 41 H12 2.9896 0.0479 -1.7551 H 1 noname 0.0330 42 H13 -0.2839 1.9114 1.5494 H 1 noname 0.1525 43 H14 8.0530 3.0595 0.4766 H 1 noname 0.0257 44 H15 8.0337 2.0908 1.9698 H 1 noname 0.0257 45 H16 8.6160 3.7724 2.0073 H 1 noname 0.0257 46 H17 4.8724 4.2889 4.5347 H 1 noname 0.0900 47 H18 -0.0423 0.2829 -3.5260 H 1 noname 0.0658 48 H19 -2.7570 1.0491 0.5730 H 1 noname 0.0671 49 H20 1.4118 4.4125 4.1234 H 1 noname 0.2216 50 H21 -3.2689 -1.7294 -4.8024 H 1 noname 0.0535 51 H22 -3.3342 -1.7955 -3.0249 H 1 noname 0.0535 52 H23 -1.7659 -1.8851 -3.8618 H 1 noname 0.0535 53 H24 -5.7685 1.6557 -2.0215 H 1 noname 0.0535 54 H25 -4.4178 2.4709 -1.1973 H 1 noname 0.0535 55 H26 -4.2842 2.0496 -2.9215 H 1 noname 0.0535 @BOND 1 1 13 1 2 1 21 1 3 2 23 1 4 2 49 1 5 3 23 2 6 4 26 1 7 4 28 1 8 5 27 1 9 5 29 1 10 6 10 1 11 6 12 1 12 6 15 1 13 7 14 1 14 7 22 1 15 7 42 1 16 8 9 1 17 8 12 1 18 8 13 1 19 8 30 1 20 9 11 1 21 9 18 1 22 9 31 1 23 10 11 1 24 10 14 1 25 10 32 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 20 1 31 13 37 1 32 14 16 2 33 15 17 1 34 15 38 1 35 15 39 1 36 16 17 1 37 16 19 1 38 17 40 1 39 17 41 1 40 18 21 2 41 18 23 1 42 19 22 1 43 19 24 2 44 20 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 22 25 2 49 24 26 1 50 24 47 1 51 25 27 1 52 25 48 1 53 26 27 2 54 28 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 29 55 1 @SUBSTRUCTURE 1 noname 1