@MOLECULE 91668150 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 0.6388 0.9795 -4.7005 O.3 1 noname -0.3893 2 O2 1.4687 -2.3110 -3.3510 O.3 1 noname -0.3862 3 N1 4.6471 1.4814 -3.6684 N.3 1 noname -0.2987 4 C1 1.7132 0.6919 -2.4966 C.3 1 noname 0.0200 5 C2 0.4444 0.9731 -1.6160 C.3 1 noname 0.0043 6 C3 1.3669 0.0710 -3.8675 C.3 1 noname 0.0910 7 C4 2.6324 1.8238 -2.4853 C.2 1 noname -0.0541 8 C5 0.5598 -1.2431 -3.6236 C.3 1 noname 0.0987 9 C6 -0.4237 -0.1871 -1.5794 C.2 1 noname -0.0708 10 C7 0.9275 1.4196 -0.3121 C.2 1 noname -0.0726 11 C8 3.3698 2.1926 -3.6536 C.3 1 noname 0.0201 12 C9 -0.3691 -1.1746 -2.4946 C.2 1 noname -0.0644 13 C10 2.7607 2.5103 -1.3304 C.2 1 noname -0.0598 14 C11 2.0341 2.1932 -0.2089 C.2 1 noname -0.0670 15 C12 5.4011 1.8585 -4.8628 C.3 1 noname 0.0167 16 C13 5.4153 1.8345 -2.4756 C.3 1 noname -0.0127 17 C14 6.6504 1.1629 -4.8773 C.2 1 noname -0.0637 18 C15 7.5056 1.3526 -5.8780 C.2 1 noname -0.0532 19 C16 8.6938 0.6910 -5.8918 C.2 1 noname -0.0452 20 C17 9.5876 0.8892 -6.9376 C.2 1 noname -0.0523 21 C18 9.0143 -0.1834 -4.8599 C.2 1 noname -0.0523 22 C19 10.8020 0.2130 -6.9517 C.2 1 noname -0.0593 23 C20 10.2287 -0.8596 -4.8739 C.2 1 noname -0.0593 24 C21 11.1225 -0.6614 -5.9198 C.2 1 noname -0.0633 25 H1 2.2442 -0.1160 -1.9921 H 1 noname 0.0386 26 H2 -0.1745 1.8033 -1.9777 H 1 noname 0.0396 27 H3 2.3119 -0.1730 -4.3683 H 1 noname 0.0637 28 H4 0.0302 -1.5060 -4.5429 H 1 noname 0.0673 29 H5 -1.0874 -0.2572 -0.8482 H 1 noname 0.0580 30 H6 0.4396 1.1532 0.5070 H 1 noname 0.0582 31 H7 2.7971 1.9294 -4.5429 H 1 noname 0.0477 32 H8 3.5524 3.2672 -3.6439 H 1 noname 0.0477 33 H9 -1.0140 -1.9191 -2.3945 H 1 noname 0.0600 34 H10 3.3988 3.2662 -1.2904 H 1 noname 0.0622 35 H11 2.3200 2.5310 0.6767 H 1 noname 0.0619 36 H12 0.4395 0.5485 -5.5578 H 1 noname 0.2106 37 H13 2.0695 -2.4319 -4.1158 H 1 noname 0.2110 38 H14 4.8284 1.5953 -5.7521 H 1 noname 0.0475 39 H15 5.5836 2.9331 -4.8531 H 1 noname 0.0475 40 H16 6.3676 1.3042 -2.4866 H 1 noname 0.0394 41 H17 4.8532 1.5534 -1.5850 H 1 noname 0.0394 42 H18 5.5978 2.9090 -2.4658 H 1 noname 0.0394 43 H19 6.8787 0.5401 -4.1424 H 1 noname 0.0589 44 H20 7.2773 1.9753 -6.6130 H 1 noname 0.0626 45 H21 9.3524 1.5309 -7.6948 H 1 noname 0.0628 46 H22 8.3584 -0.3289 -4.0924 H 1 noname 0.0628 47 H23 11.4579 0.3585 -7.7192 H 1 noname 0.0622 48 H24 10.4639 -1.5013 -4.1167 H 1 noname 0.0622 49 H25 12.0136 -1.1576 -5.9301 H 1 noname 0.0622 @BOND 1 6 1 1 2 1 36 1 3 8 2 1 4 2 37 1 5 3 11 1 6 3 15 1 7 3 16 1 8 4 5 1 9 4 6 1 10 4 7 1 11 4 25 1 12 5 9 1 13 5 10 1 14 5 26 1 15 6 8 1 16 6 27 1 17 7 11 1 18 7 13 2 19 8 12 1 20 8 28 1 21 9 12 2 22 9 29 1 23 10 14 2 24 10 30 1 25 11 31 1 26 11 32 1 27 12 33 1 28 13 14 1 29 13 34 1 30 14 35 1 31 15 17 1 32 15 38 1 33 15 39 1 34 16 40 1 35 16 41 1 36 16 42 1 37 17 18 2 38 17 43 1 39 18 19 1 40 18 44 1 41 19 20 2 42 19 21 1 43 20 22 1 44 20 45 1 45 21 23 2 46 21 46 1 47 22 24 2 48 22 47 1 49 23 24 1 50 23 48 1 51 24 49 1 @SUBSTRUCTURE 1 noname 1