@MOLECULE 76964992 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.2300 -1.4113 0.6897 Cl 1 noname -0.0569 2 O1 2.3408 -3.7067 0.0548 O.3 1 noname -0.2552 3 O2 -0.3829 -3.7970 0.6923 O.3 1 noname -0.2583 4 O3 3.9281 -3.5167 2.3981 O.3 1 noname -0.3788 5 O4 -1.7138 1.1715 0.6468 O.2 1 noname -0.2854 6 O5 0.3902 4.6841 0.5077 O.3 1 noname -0.2030 7 O6 -1.5733 3.6072 0.7473 O.2 1 noname -0.2509 8 N1 2.2678 1.0225 0.0052 N.3 1 noname -0.0262 9 C1 2.0462 -4.4911 1.2513 C.3 1 noname 0.1115 10 C2 0.4936 -4.7648 1.3713 C.3 1 noname 0.0826 11 C3 1.6008 -2.5369 0.0515 C.2 1 noname 0.0512 12 C4 0.1949 -2.5781 0.3640 C.2 1 noname 0.0382 13 C5 2.5275 -3.7324 2.4897 C.3 1 noname 0.0758 14 C6 0.1496 -0.1572 0.2984 C.2 1 noname 0.0055 15 C7 1.5693 -0.1536 0.0285 C.2 1 noname 0.0166 16 C8 2.3075 -1.3349 -0.1617 C.2 1 noname -0.0092 17 C9 -0.5617 -1.3836 0.4408 C.2 1 noname 0.0605 18 C10 -0.4795 1.1128 0.4579 C.2 1 noname 0.1097 19 C11 0.2832 2.3158 0.4044 C.2 1 noname 0.1057 20 C12 1.6788 2.2417 0.1918 C.2 1 noname -0.0336 21 C13 4.3748 -2.8126 3.5474 C.3 1 noname 0.0440 22 C14 -0.3388 3.5491 0.5596 C.2 1 noname 0.1248 23 C15 5.8838 -2.5802 3.4487 C.3 1 noname -0.0416 24 C16 -0.1996 5.8858 0.0340 C.3 1 noname 0.0539 25 C17 0.8340 7.0131 0.0777 C.3 1 noname -0.0409 26 H1 2.5978 -5.4312 1.2437 H 1 noname 0.0657 27 H2 0.2164 -4.8302 2.4234 H 1 noname 0.0600 28 H3 0.2727 -5.7303 0.9160 H 1 noname 0.0600 29 H4 2.0152 -2.7722 2.5495 H 1 noname 0.0594 30 H5 2.3077 -4.3177 3.3826 H 1 noname 0.0594 31 H6 3.2899 -1.3235 -0.4359 H 1 noname 0.0668 32 H7 3.2246 0.9896 -0.1510 H 1 noname 0.1336 33 H8 2.2422 3.0919 0.1779 H 1 noname 0.0762 34 H9 3.8624 -1.8524 3.6072 H 1 noname 0.0563 35 H10 4.1550 -3.3979 4.4403 H 1 noname 0.0563 36 H11 6.2267 -2.0397 4.3309 H 1 noname 0.0254 37 H12 6.1036 -1.9949 2.5558 H 1 noname 0.0254 38 H13 6.3961 -3.5405 3.3889 H 1 noname 0.0254 39 H14 -1.0490 6.1471 0.6653 H 1 noname 0.0570 40 H15 -0.5394 5.7440 -0.9919 H 1 noname 0.0570 41 H16 0.3812 7.9355 -0.2859 H 1 noname 0.0254 42 H17 1.1738 7.1549 1.1036 H 1 noname 0.0254 43 H18 1.6833 6.7518 -0.5535 H 1 noname 0.0254 @BOND 1 1 17 1 2 2 9 1 3 2 11 1 4 3 10 1 5 3 12 1 6 4 13 1 7 4 21 1 8 5 18 2 9 6 22 1 10 6 24 1 11 7 22 2 12 8 15 1 13 8 20 1 14 8 32 1 15 9 10 1 16 9 13 1 17 9 26 1 18 10 27 1 19 10 28 1 20 11 12 2 21 11 16 1 22 12 17 1 23 13 29 1 24 13 30 1 25 14 15 1 26 14 17 2 27 14 18 1 28 15 16 2 29 16 31 1 30 18 19 1 31 19 20 2 32 19 22 1 33 20 33 1 34 21 23 1 35 21 34 1 36 21 35 1 37 23 36 1 38 23 37 1 39 23 38 1 40 24 25 1 41 24 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1