@MOLECULE 101304176 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 1.1599 -1.0944 1.2779 O.3 1 noname -0.2852 2 C1 -0.3454 1.1455 2.0111 C.3 1 noname 0.0483 3 C2 3.6854 1.4048 -2.0107 C.3 1 noname 0.0411 4 C3 0.6870 1.2119 0.9810 C.2 1 noname -0.0293 5 C4 2.6529 1.3384 -0.9806 C.2 1 noname -0.0492 6 C5 1.4112 0.0731 0.6484 C.2 1 noname -0.0018 7 C6 -1.6258 0.8080 1.3959 C.2 1 noname -0.0533 8 C7 2.3942 0.1363 -0.3324 C.2 1 noname -0.0307 9 C8 4.9657 1.7423 -1.3955 C.2 1 noname -0.0535 10 C9 0.9458 2.4140 0.3328 C.2 1 noname -0.0511 11 C10 1.9287 2.4773 -0.6479 C.2 1 noname -0.0710 12 C11 -0.4571 2.5022 2.7095 C.3 1 noname -0.0542 13 C12 3.3140 2.4775 -3.0366 C.3 1 noname -0.0543 14 C13 -2.2985 -0.3461 1.7798 C.2 1 noname -0.0584 15 C14 -2.1719 1.6409 0.4263 C.2 1 noname -0.0584 16 C15 6.0416 0.8692 -1.5061 C.2 1 noname -0.0590 17 C16 5.1088 2.9368 -0.6991 C.2 1 noname -0.0590 18 C17 -3.5175 -0.6674 1.1941 C.2 1 noname -0.0616 19 C18 -3.3909 1.3196 -0.1594 C.2 1 noname -0.0616 20 C19 7.2605 1.1905 -0.9204 C.2 1 noname -0.0617 21 C20 6.3277 3.2581 -0.1134 C.2 1 noname -0.0617 22 C21 -4.0636 0.1654 0.2245 C.2 1 noname -0.0647 23 C22 7.4036 2.3849 -0.2240 C.2 1 noname -0.0654 24 H1 -0.0809 0.3813 2.7420 H 1 noname 0.0400 25 H2 3.7649 0.4383 -2.5082 H 1 noname 0.0399 26 H3 2.9256 -0.6994 -0.5765 H 1 noname 0.0653 27 H4 0.4144 3.2497 0.5769 H 1 noname 0.0626 28 H5 2.1186 3.3594 -1.1236 H 1 noname 0.0625 29 H6 -1.2279 2.4526 3.4786 H 1 noname 0.0240 30 H7 -0.7217 3.2664 1.9787 H 1 noname 0.0240 31 H8 0.4988 2.7542 3.1688 H 1 noname 0.0240 32 H9 4.0848 2.5271 -3.8056 H 1 noname 0.0240 33 H10 2.3582 2.2255 -3.4959 H 1 noname 0.0240 34 H11 3.2345 3.4440 -2.5390 H 1 noname 0.0240 35 H12 -1.8978 -0.9573 2.4913 H 1 noname 0.0625 36 H13 -1.6782 2.4878 0.1446 H 1 noname 0.0625 37 H14 5.9366 -0.0074 -2.0171 H 1 noname 0.0625 38 H15 4.3193 3.5775 -0.6180 H 1 noname 0.0625 39 H16 -4.0112 -1.5144 1.4758 H 1 noname 0.0622 40 H17 -3.7916 1.9308 -0.8709 H 1 noname 0.0622 41 H18 8.0500 0.5497 -1.0016 H 1 noname 0.0622 42 H19 6.4327 4.1346 0.3976 H 1 noname 0.0622 43 H20 1.7542 -1.7897 0.9261 H 1 noname 0.2182 44 H21 -4.9581 -0.0703 -0.2054 H 1 noname 0.0622 45 H22 8.2981 2.6207 0.2058 H 1 noname 0.0622 @BOND 1 1 6 1 2 1 43 1 3 2 4 1 4 2 7 1 5 2 12 1 6 2 24 1 7 3 5 1 8 3 9 1 9 3 13 1 10 3 25 1 11 4 6 2 12 4 10 1 13 5 8 2 14 5 11 1 15 6 8 1 16 7 14 2 17 7 15 1 18 8 26 1 19 9 16 2 20 9 17 1 21 10 11 2 22 10 27 1 23 11 28 1 24 12 29 1 25 12 30 1 26 12 31 1 27 13 32 1 28 13 33 1 29 13 34 1 30 14 18 1 31 14 35 1 32 15 19 2 33 15 36 1 34 16 20 1 35 16 37 1 36 17 21 2 37 17 38 1 38 18 22 2 39 18 39 1 40 19 22 1 41 19 40 1 42 20 23 2 43 20 41 1 44 21 23 1 45 21 42 1 46 22 44 1 47 23 45 1 @SUBSTRUCTURE 1 noname 1