@MOLECULE 91617547 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2952 3.5963 4.0995 O.2 1 noname -0.2961 2 O2 -8.7869 1.8360 6.3899 O.2 1 noname -0.2865 3 O3 -10.7361 2.7402 4.7932 O.3 1 noname -0.3183 4 N1 -0.0713 6.2250 -0.7262 N.3 1 noname -0.1371 5 N2 -9.6359 2.2102 4.3474 N.3 1 noname 0.0094 6 C1 -3.4916 1.6725 2.9367 C.3 1 noname 0.0380 7 C2 -2.9840 3.0751 2.9936 C.2 1 noname 0.0897 8 C3 -2.2423 3.8803 2.0490 C.2 1 noname -0.0512 9 C4 -4.9183 1.6238 3.4871 C.2 1 noname -0.0647 10 C5 -3.3496 0.6580 1.7904 C.3 1 noname -0.0516 11 C6 -0.7641 5.4960 0.1753 C.2 1 noname -0.0127 12 C7 -1.8719 5.2305 2.3605 C.2 1 noname -0.0201 13 C8 -1.8335 3.4032 0.7677 C.2 1 noname -0.0201 14 C9 -1.1444 6.0274 1.4397 C.2 1 noname -0.0545 15 C10 -1.1121 4.1810 -0.1556 C.2 1 noname -0.0545 16 C11 -5.8795 2.3371 2.9073 C.2 1 noname -0.0550 17 C12 -5.5795 3.1496 1.7695 C.3 1 noname -0.0401 18 C13 -0.9713 6.9130 -1.5657 C.3 1 noname -0.0087 19 C14 0.7457 7.1547 -0.0507 C.3 1 noname -0.0087 20 C15 -7.1197 2.2947 3.3858 C.2 1 noname -0.0255 21 C16 -7.3254 2.0806 4.6822 C.2 1 noname 0.0352 22 C17 -8.5936 2.0372 5.1715 C.2 1 noname 0.0507 23 H1 -2.9671 1.2093 3.7724 H 1 noname 0.0427 24 H2 -5.1260 1.0612 4.2748 H 1 noname 0.0586 25 H3 -3.8346 -0.2771 2.0706 H 1 noname 0.0241 26 H4 -2.2928 0.4751 1.5959 H 1 noname 0.0241 27 H5 -3.8207 1.0566 0.8919 H 1 noname 0.0241 28 H6 -2.1243 5.6635 3.2659 H 1 noname 0.0630 29 H7 -2.0344 2.4752 0.4372 H 1 noname 0.0630 30 H8 -0.8921 7.0001 1.6955 H 1 noname 0.0639 31 H9 -0.8432 3.7857 -1.0658 H 1 noname 0.0639 32 H10 -5.8103 4.1907 1.9954 H 1 noname 0.0279 33 H11 -6.1783 2.8208 0.9201 H 1 noname 0.0279 34 H12 -4.5212 3.0568 1.5256 H 1 noname 0.0279 35 H13 -0.4122 7.5013 -2.2933 H 1 noname 0.0398 36 H14 -1.6028 6.1942 -2.0879 H 1 noname 0.0398 37 H15 -1.5946 7.5752 -0.9649 H 1 noname 0.0398 38 H16 1.3048 7.7430 -0.7783 H 1 noname 0.0398 39 H17 0.1224 7.8170 0.5500 H 1 noname 0.0398 40 H18 1.4415 6.6229 0.5982 H 1 noname 0.0398 41 H19 -7.8898 2.4225 2.7769 H 1 noname 0.0627 42 H20 -6.5553 1.9528 5.2911 H 1 noname 0.0675 43 H21 -9.5696 1.9400 3.4181 H 1 noname 0.1644 44 H22 -10.6978 3.7133 4.6834 H 1 noname 0.2380 @BOND 1 1 7 2 2 2 22 2 3 3 5 1 4 3 44 1 5 4 11 1 6 4 18 1 7 4 19 1 8 5 22 1 9 5 43 1 10 6 7 1 11 6 9 1 12 6 10 1 13 6 23 1 14 7 8 1 15 8 12 2 16 8 13 1 17 9 16 2 18 9 24 1 19 10 25 1 20 10 26 1 21 10 27 1 22 11 14 2 23 11 15 1 24 12 14 1 25 12 28 1 26 13 15 2 27 13 29 1 28 14 30 1 29 15 31 1 30 16 17 1 31 16 20 1 32 17 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 38 19 38 1 39 19 39 1 40 19 40 1 41 20 21 2 42 20 41 1 43 21 22 1 44 21 42 1 @SUBSTRUCTURE 1 noname 1