@MOLECULE 71586981 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9800 -0.7787 1.1327 O.3 1 noname 0.0000 2 O2 -1.2507 -1.3520 -3.0926 O.3 1 noname 0.0000 3 O3 -4.9541 -3.0277 -1.9494 O.3 1 noname 0.0000 4 O4 -2.8123 -4.4439 -2.9055 O.3 1 noname 0.0000 5 O5 -3.2265 -2.3768 2.0665 O.2 1 noname 0.0000 6 O6 -3.2189 -1.9160 -4.0333 O.2 1 noname 0.0000 7 N1 0.5392 0.9393 0.6000 N.3 1 noname 0.0000 8 C1 0.0998 -0.3017 -0.1473 C.3 1 noname 0.0000 9 C2 -0.5934 -1.1358 0.9927 C.3 1 noname 0.0000 10 C3 1.2116 0.3394 1.8168 C.3 1 noname 0.0000 11 C4 0.3232 -0.8711 2.2220 C.3 1 noname 0.0000 12 C5 1.3327 1.6065 -0.5034 C.3 1 noname 0.0000 13 C6 -0.2765 0.2427 -1.4831 C.2 1 noname 0.0000 14 C7 -0.5485 1.9154 1.0774 C.3 1 noname 0.0000 15 C8 0.5320 1.2857 -1.6627 C.2 1 noname 0.0000 16 C9 -1.2894 -0.0631 -2.5004 C.3 1 noname 0.0000 17 C10 -3.8659 -1.6808 -0.1663 C.3 1 noname 0.0000 18 C11 -3.8118 -3.0213 -1.0762 C.3 1 noname 0.0000 19 C12 -3.0079 -1.6572 1.0580 C.2 1 noname 0.0000 20 C13 -2.6196 -3.2470 -2.1387 C.3 1 noname 0.0000 21 C14 -2.3813 -2.1434 -3.1257 C.2 1 noname 0.0000 22 C15 -3.9948 -4.2816 -0.1491 C.3 1 noname 0.0000 23 C16 -5.3182 -1.1875 0.1793 C.3 1 noname 0.0000 24 C17 -1.2945 -3.5990 -1.4754 C.3 1 noname 0.0000 25 H1 0.9544 -0.9635 -0.3959 H 1 noname 0.0000 26 H2 -0.4879 -2.2186 0.9277 H 1 noname 0.0000 27 H3 1.3014 1.0168 2.6763 H 1 noname 0.0000 28 H4 2.2295 0.0095 1.5695 H 1 noname 0.0000 29 H5 -0.2747 -0.7016 3.1260 H 1 noname 0.0000 30 H6 0.9838 -1.7322 2.4289 H 1 noname 0.0000 31 H7 1.4320 2.7006 -0.4120 H 1 noname 0.0000 32 H8 2.3328 1.1831 -0.6362 H 1 noname 0.0000 33 H9 -0.0624 2.7532 1.5809 H 1 noname 0.0000 34 H10 -1.2481 1.4929 1.8050 H 1 noname 0.0000 35 H11 -1.1581 2.3435 0.2726 H 1 noname 0.0000 36 H12 0.5251 1.8656 -2.4708 H 1 noname 0.0000 37 H13 -2.2273 0.1042 -2.0178 H 1 noname 0.0000 38 H14 -1.2614 0.6421 -3.3408 H 1 noname 0.0000 39 H15 -3.5125 -0.8559 -0.7720 H 1 noname 0.0000 40 H16 -3.1189 -4.4139 0.4890 H 1 noname 0.0000 41 H17 -4.8592 -4.1803 0.5074 H 1 noname 0.0000 42 H18 -4.1241 -5.2035 -0.7227 H 1 noname 0.0000 43 H19 -5.3050 -0.2725 0.7829 H 1 noname 0.0000 44 H20 -5.9168 -1.9308 0.7122 H 1 noname 0.0000 45 H21 -5.8518 -0.9260 -0.7422 H 1 noname 0.0000 46 H22 -1.0811 -2.6896 -0.9819 H 1 noname 0.0000 47 H23 -1.4553 -4.3842 -0.7367 H 1 noname 0.0000 48 H24 -0.5137 -3.8247 -2.2017 H 1 noname 0.0000 49 H25 -4.9312 -2.2335 -2.5230 H 1 noname 0.0000 50 H26 -3.6574 -4.3839 -3.3981 H 1 noname 0.0000 @BOND 1 1 9 1 2 1 19 1 3 2 16 1 4 2 21 1 5 18 3 1 6 3 49 1 7 20 4 1 8 4 50 1 9 5 19 2 10 6 21 2 11 7 8 1 12 7 10 1 13 7 12 1 14 7 14 1 15 8 9 1 16 8 13 1 17 8 25 1 18 9 11 1 19 9 26 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 29 1 24 11 30 1 25 12 15 1 26 12 31 1 27 12 32 1 28 13 15 2 29 13 16 1 30 14 33 1 31 14 34 1 32 14 35 1 33 15 36 1 34 16 37 1 35 16 38 1 36 17 18 1 37 17 19 1 38 17 23 1 39 17 39 1 40 18 20 1 41 18 22 1 42 20 21 1 43 20 24 1 44 22 40 1 45 22 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 24 47 1 52 24 48 1 @SUBSTRUCTURE 1 noname 1