@MOLECULE 21034 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 3.1631 -0.2197 1.3779 O.2 1 noname -0.2546 2 C1 1.9325 -0.3786 1.5297 C.2 1 noname 0.1066 3 O2 1.3222 -1.6340 1.9228 O.3 1 noname -0.2004 4 C2 0.9400 0.6838 1.3304 C.2 1 noname 0.0746 5 C3 0.1268 -2.0891 1.2201 C.3 1 noname 0.1042 6 C4 -0.3710 0.3480 1.0428 C.2 1 noname 0.0775 7 C5 1.0618 2.0657 1.2763 C.2 1 noname 0.1202 8 C6 -1.0172 -0.9990 1.0607 C.3 1 noname 0.0494 9 C7 0.5219 -3.0522 0.0838 C.3 1 noname 0.0744 10 C8 -0.9737 1.5224 0.6169 C.2 1 noname 0.1029 11 O3 -0.1348 2.5581 0.8416 O.3 1 noname -0.2963 12 C9 -2.0195 -1.0290 -0.0770 C.2 1 noname 0.0037 13 C10 -1.7890 -1.0994 2.4025 C.3 1 noname -0.0489 14 O4 1.3758 -2.3804 -0.8305 O.3 1 noname -0.3818 15 C11 -2.2680 1.4652 -0.0856 C.2 1 noname 0.1109 16 C12 -2.5054 0.1333 -0.6459 C.2 1 noname 0.0568 17 C13 -2.4711 -2.3162 -0.6536 C.3 1 noname 0.0906 18 C14 1.7399 -3.2679 -1.8776 C.3 1 noname 0.0357 19 O5 -3.0592 2.4273 -0.1894 O.2 1 noname -0.2838 20 C15 -3.2499 0.2272 -1.9058 C.3 1 noname -0.0041 21 O6 -3.7956 -2.5900 -0.2208 O.3 1 noname -0.2023 22 C16 -2.4304 -2.2819 -2.2027 C.3 1 noname -0.0136 23 C17 -3.3047 -1.1065 -2.7301 C.3 1 noname 0.0033 24 C18 -2.6500 1.3372 -2.7712 C.3 1 noname -0.0431 25 C19 -4.0564 -3.7089 0.4880 C.2 1 noname 0.1405 26 C20 -2.9463 -0.8192 -4.1895 C.3 1 noname 0.0602 27 C21 -4.7170 -1.6737 -2.5738 C.3 1 noname -0.0565 28 C22 -2.6396 0.7456 -4.2491 C.3 1 noname -0.0258 29 O7 -5.2223 -3.9499 0.8690 O.2 1 noname -0.2548 30 C23 -2.9767 -4.6376 0.8097 C.3 1 noname 0.0221 31 O8 -4.0612 -1.1149 -5.0177 O.3 1 noname -0.3924 32 H1 -0.3892 -2.7618 1.9053 H 1 noname 0.0647 33 H2 1.9406 2.6585 1.5300 H 1 noname 0.0909 34 H3 1.1280 -3.8511 0.5109 H 1 noname 0.0594 35 H4 -0.3763 -3.2938 -0.4845 H 1 noname 0.0594 36 H5 -1.9366 -2.1484 2.6592 H 1 noname 0.0244 37 H6 -1.2148 -0.6101 3.1893 H 1 noname 0.0244 38 H7 -2.7578 -0.6101 2.3018 H 1 noname 0.0244 39 H8 -1.8425 -3.1078 -0.2458 H 1 noname 0.0658 40 H9 1.6221 -4.2972 -1.5389 H 1 noname 0.0529 41 H10 1.0978 -3.0938 -2.7411 H 1 noname 0.0529 42 H11 2.7791 -3.0938 -2.1565 H 1 noname 0.0529 43 H12 -4.2569 0.4751 -1.5703 H 1 noname 0.0360 44 H13 -1.4010 -2.0580 -2.4825 H 1 noname 0.0303 45 H14 -2.9009 -3.2028 -2.5473 H 1 noname 0.0303 46 H15 -3.3446 2.1768 -2.7427 H 1 noname 0.0274 47 H16 -1.6177 1.4728 -2.4487 H 1 noname 0.0274 48 H17 -2.1654 -1.4764 -4.5721 H 1 noname 0.0606 49 H18 -4.9550 -1.7693 -1.5144 H 1 noname 0.0237 50 H19 -5.4328 -1.0021 -3.0478 H 1 noname 0.0237 51 H20 -4.7695 -2.6538 -3.0478 H 1 noname 0.0237 52 H21 -3.4697 1.2109 -4.7805 H 1 noname 0.0293 53 H22 -1.6223 0.8547 -4.6249 H 1 noname 0.0293 54 H23 -2.8796 -4.7210 1.8922 H 1 noname 0.0336 55 H24 -3.2025 -5.6172 0.3885 H 1 noname 0.0336 56 H25 -2.0418 -4.2677 0.3885 H 1 noname 0.0336 57 H26 -4.8227 -1.3168 -4.4691 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 2 7 8 5 1 8 5 9 1 9 6 10 2 10 6 8 1 11 7 11 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 11 1 17 12 16 2 18 17 12 1 19 14 18 1 20 15 19 2 21 15 16 1 22 16 20 1 23 17 21 1 24 17 22 1 25 23 20 1 26 20 24 1 27 21 25 1 28 22 23 1 29 26 23 1 30 23 27 1 31 24 28 1 32 25 29 2 33 25 30 1 34 26 31 1 35 26 28 1 36 5 32 1 37 7 33 1 38 9 34 1 39 9 35 1 40 13 36 1 41 13 37 1 42 13 38 1 43 17 39 1 44 18 40 1 45 18 41 1 46 18 42 1 47 20 43 1 48 22 44 1 49 22 45 1 50 24 46 1 51 24 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 30 54 1 59 30 55 1 60 30 56 1 61 31 57 1 @SUBSTRUCTURE 1 noname 1