@MOLECULE 76964430 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 1.2060 1.4602 1.2515 O.3 1 noname -0.1441 2 O2 1.6105 0.7514 -0.9870 O.2 1 noname -0.2442 3 N1 0.9604 5.3849 -1.2761 N.3 1 noname -0.3037 4 C1 -0.4867 1.9611 -0.4840 C.3 1 noname 0.1102 5 C2 -0.2608 3.2687 -1.2736 C.3 1 noname -0.0169 6 C3 -1.0125 2.0631 0.8934 C.2 1 noname -0.0036 7 C4 0.7465 4.1468 -0.5285 C.3 1 noname -0.0001 8 C5 -1.2534 0.9389 -1.3549 C.2 1 noname -0.0460 9 C6 0.8784 1.3208 -0.1489 C.2 1 noname 0.1660 10 C7 -0.0038 1.7043 1.8227 C.2 1 noname 0.0163 11 C8 -2.3299 2.4000 1.3543 C.2 1 noname -0.0386 12 C9 1.9229 6.2240 -0.5641 C.3 1 noname -0.0046 13 C10 1.4798 5.0679 -2.6054 C.3 1 noname -0.0046 14 C11 -2.5186 1.2495 -1.8397 C.2 1 noname -0.0515 15 C12 -0.6775 -0.2905 -1.6531 C.2 1 noname -0.0515 16 C13 -0.2622 1.6172 3.2195 C.2 1 noname -0.0158 17 C14 -2.6096 2.2817 2.7498 C.2 1 noname -0.0609 18 C15 -1.5929 1.8834 3.6673 C.2 1 noname -0.0484 19 C16 -3.2078 0.3307 -2.6226 C.2 1 noname -0.0591 20 C17 -1.3666 -1.2093 -2.4359 C.2 1 noname -0.0591 21 C18 1.7037 6.3635 -3.3878 C.3 1 noname -0.0524 22 C19 1.3792 6.5557 0.8270 C.3 1 noname -0.0524 23 C20 -2.6318 -0.8987 -2.9207 C.2 1 noname -0.0613 24 H1 -1.2062 3.8024 -1.3707 H 1 noname 0.0297 25 H2 0.1265 3.0323 -2.2647 H 1 noname 0.0297 26 H3 0.3592 4.3832 0.4626 H 1 noname 0.0431 27 H4 1.6919 3.6131 -0.4314 H 1 noname 0.0431 28 H5 -3.0476 2.7157 0.7018 H 1 noname 0.0626 29 H6 2.0824 7.1470 -1.1215 H 1 noname 0.0427 30 H7 2.8683 5.6902 -0.4670 H 1 noname 0.0427 31 H8 0.7623 4.4422 -3.1363 H 1 noname 0.0427 32 H9 2.4252 4.5341 -2.5083 H 1 noname 0.0427 33 H10 -2.9412 2.1517 -1.6209 H 1 noname 0.0625 34 H11 0.2509 -0.5184 -1.2973 H 1 noname 0.0625 35 H12 0.4771 1.3730 3.8785 H 1 noname 0.0650 36 H13 -3.5480 2.4845 3.0944 H 1 noname 0.0622 37 H14 -1.8189 1.7872 4.6573 H 1 noname 0.0623 38 H15 -4.1361 0.5586 -2.9783 H 1 noname 0.0622 39 H16 -0.9440 -2.1115 -2.6547 H 1 noname 0.0622 40 H17 2.0910 6.1271 -4.3789 H 1 noname 0.0243 41 H18 0.7583 6.8972 -3.4850 H 1 noname 0.0243 42 H19 2.0968 7.1814 1.3578 H 1 noname 0.0243 43 H20 0.4339 7.0895 0.7299 H 1 noname 0.0243 44 H21 1.2198 5.6327 1.3844 H 1 noname 0.0243 45 H22 2.4213 6.9891 -2.8570 H 1 noname 0.0243 46 H23 -3.1375 -1.5729 -3.4952 H 1 noname 0.0622 @BOND 1 1 9 1 2 1 10 1 3 2 9 2 4 3 7 1 5 3 12 1 6 3 13 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 9 1 11 5 7 1 12 5 24 1 13 5 25 1 14 6 10 1 15 6 11 2 16 7 26 1 17 7 27 1 18 8 14 2 19 8 15 1 20 10 16 2 21 11 17 1 22 11 28 1 23 12 22 1 24 12 29 1 25 12 30 1 26 13 21 1 27 13 31 1 28 13 32 1 29 14 19 1 30 14 33 1 31 15 20 2 32 15 34 1 33 16 18 1 34 16 35 1 35 17 18 2 36 17 36 1 37 18 37 1 38 19 23 2 39 19 38 1 40 20 23 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 45 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 46 1 @SUBSTRUCTURE 1 noname 1