@MOLECULE 121225723 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8011 -3.1181 -2.1464 O.3 1 noname 0.0000 2 O2 -2.9234 -4.3239 0.1313 O.3 1 noname 0.0000 3 O3 -4.0926 -3.1895 -2.7082 O.2 1 noname 0.0000 4 N1 -1.4867 -1.9946 -5.6444 N.3 1 noname 0.0000 5 C1 -2.0854 -1.8773 -4.3231 C.3 1 noname 0.0000 6 C2 -1.5898 -3.1324 -3.5767 C.3 1 noname 0.0000 7 C3 -0.1089 -2.4281 -5.3692 C.3 1 noname 0.0000 8 C4 -0.1088 -3.0291 -3.9464 C.3 1 noname 0.0000 9 C5 -5.1164 -3.2457 -0.1208 C.3 1 noname 0.0000 10 C6 -3.5567 -3.1139 -0.3115 C.3 1 noname 0.0000 11 C7 -5.8498 -4.4350 -0.7694 C.3 1 noname 0.0000 12 C8 -5.5745 -3.4219 1.3357 C.3 1 noname 0.0000 13 C9 -7.2131 -4.4823 -0.0715 C.3 1 noname 0.0000 14 C10 -7.0680 -3.6781 1.2230 C.3 1 noname 0.0000 15 C11 -1.4653 -0.6820 -6.2880 C.3 1 noname 0.0000 16 C12 -2.1817 -3.0325 -6.4042 C.3 1 noname 0.0000 17 C13 -3.2096 -3.1446 -1.8245 C.2 1 noname 0.0000 18 C14 -3.0541 -1.8905 0.4460 C.2 1 noname 0.0000 19 C15 -3.0470 -0.5619 -0.1187 C.2 1 noname 0.0000 20 C16 -2.6441 -2.0539 1.8389 C.2 1 noname 0.0000 21 C17 -2.6363 0.5699 0.6595 C.2 1 noname 0.0000 22 C18 -2.2495 -0.9455 2.6269 C.2 1 noname 0.0000 23 C19 -2.2487 0.3525 2.0161 C.2 1 noname 0.0000 24 H1 -3.1712 -1.9124 -4.4118 H 1 noname 0.0000 25 H2 -1.7226 -0.9865 -3.8104 H 1 noname 0.0000 26 H3 -1.9398 -4.0624 -4.0476 H 1 noname 0.0000 27 H4 0.1812 -3.1948 -6.0875 H 1 noname 0.0000 28 H5 0.5967 -1.5976 -5.3933 H 1 noname 0.0000 29 H6 0.3294 -4.0268 -3.9735 H 1 noname 0.0000 30 H7 0.3860 -2.3387 -3.2634 H 1 noname 0.0000 31 H8 -5.6139 -2.3411 -0.4705 H 1 noname 0.0000 32 H9 -5.4052 -2.4954 1.8845 H 1 noname 0.0000 33 H10 -5.0814 -4.2928 1.7674 H 1 noname 0.0000 34 H11 -5.9923 -4.2382 -1.8320 H 1 noname 0.0000 35 H12 -5.3044 -5.3536 -0.5532 H 1 noname 0.0000 36 H13 -7.5930 -2.7283 1.1215 H 1 noname 0.0000 37 H14 -7.4779 -4.1932 2.0918 H 1 noname 0.0000 38 H15 -7.9636 -4.0137 -0.7081 H 1 noname 0.0000 39 H16 -7.4695 -5.5248 0.1168 H 1 noname 0.0000 40 H17 -1.0169 -0.7699 -7.2776 H 1 noname 0.0000 41 H18 -2.4844 -0.3072 -6.3828 H 1 noname 0.0000 42 H19 -0.8786 0.0095 -5.6833 H 1 noname 0.0000 43 H20 -1.7332 -3.1202 -7.3938 H 1 noname 0.0000 44 H21 -3.2339 -2.7663 -6.5045 H 1 noname 0.0000 45 H22 -2.0961 -3.9848 -5.8808 H 1 noname 0.0000 46 H23 -1.9535 -4.2466 0.0146 H 1 noname 0.0000 47 H24 -3.3388 -0.4263 -1.0866 H 1 noname 0.0000 48 H25 -2.6419 -2.9863 2.2524 H 1 noname 0.0000 49 H26 -2.6215 1.5060 0.2545 H 1 noname 0.0000 50 H27 -1.9737 -1.0666 3.6014 H 1 noname 0.0000 51 H28 -1.9586 1.1548 2.5752 H 1 noname 0.0000 @BOND 1 6 1 1 2 1 17 1 3 10 2 1 4 2 46 1 5 3 17 2 6 4 5 1 7 4 7 1 8 4 15 1 9 4 16 1 10 5 6 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 26 1 15 7 8 1 16 7 27 1 17 7 28 1 18 8 29 1 19 8 30 1 20 9 10 1 21 9 11 1 22 9 12 1 23 9 31 1 24 10 17 1 25 10 18 1 26 11 13 1 27 11 34 1 28 11 35 1 29 12 14 1 30 12 32 1 31 12 33 1 32 13 14 1 33 13 38 1 34 13 39 1 35 14 36 1 36 14 37 1 37 15 40 1 38 15 41 1 39 15 42 1 40 16 43 1 41 16 44 1 42 16 45 1 43 18 19 2 44 18 20 1 45 19 21 1 46 19 47 1 47 20 22 2 48 20 48 1 49 21 23 2 50 21 49 1 51 22 23 1 52 22 50 1 53 23 51 1 @SUBSTRUCTURE 1 noname 1