@MOLECULE 67383967 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7477 5.8274 -2.8212 O.3 1 noname -0.2171 2 O2 -0.4200 4.6903 -4.7375 O.2 1 noname -0.2536 3 C1 0.0990 2.0256 -0.4662 C.3 1 noname -0.0215 4 C2 0.3695 3.1190 -1.6178 C.3 1 noname -0.0172 5 C3 1.0719 2.3460 0.7872 C.3 1 noname -0.0105 6 C4 -0.7231 3.3142 -2.7575 C.3 1 noname 0.0570 7 C5 -1.4269 2.0775 -0.0338 C.3 1 noname -0.0469 8 C6 -2.1734 3.2639 -2.1785 C.3 1 noname -0.0381 9 C7 1.8889 3.0967 -1.9813 C.3 1 noname -0.0300 10 C8 -2.3336 3.1827 -0.6307 C.3 1 noname -0.0517 11 C9 0.1699 0.5498 -1.0023 C.3 1 noname -0.0587 12 C10 2.2749 3.1901 0.4639 C.2 1 noname -0.0616 13 C11 1.6364 1.1655 1.6714 C.3 1 noname -0.0421 14 C12 2.6221 3.5037 -0.7944 C.2 1 noname -0.0699 15 C13 -0.7008 2.2671 -3.8876 C.3 1 noname -0.0499 16 C14 2.4678 1.6583 2.8982 C.3 1 noname -0.0308 17 C15 -0.6205 4.6697 -3.5039 C.2 1 noname 0.1381 18 C16 3.0697 3.6530 1.4679 C.2 1 noname -0.0602 19 C17 3.1440 2.9313 2.6152 C.2 1 noname -0.0640 20 C18 3.9659 3.4657 3.6563 C.3 1 noname -0.0256 21 C19 3.1248 4.3757 4.5536 C.3 1 noname -0.0590 22 C20 4.5427 2.3196 4.4897 C.3 1 noname -0.0590 23 H1 0.2609 4.0686 -1.0762 H 1 noname 0.0322 24 H2 0.4923 2.9776 1.4797 H 1 noname 0.0358 25 H3 -1.8851 1.1025 -0.2001 H 1 noname 0.0272 26 H4 -1.4605 2.1719 1.0516 H 1 noname 0.0272 27 H5 -2.7461 4.1096 -2.5592 H 1 noname 0.0277 28 H6 -2.5888 2.3274 -2.5505 H 1 noname 0.0277 29 H7 2.0802 3.8052 -2.7873 H 1 noname 0.0313 30 H8 2.1198 2.0728 -2.2752 H 1 noname 0.0313 31 H9 -3.3741 2.9718 -0.3836 H 1 noname 0.0267 32 H10 -1.9948 4.1342 -0.2208 H 1 noname 0.0267 33 H11 -0.0201 -0.1438 -0.1833 H 1 noname 0.0236 34 H12 -0.5813 0.4090 -1.7794 H 1 noname 0.0236 35 H13 1.1605 0.3608 -1.4161 H 1 noname 0.0236 36 H14 0.8106 0.5442 2.0181 H 1 noname 0.0276 37 H15 2.2662 0.5624 1.0175 H 1 noname 0.0276 38 H16 3.4365 4.0518 -0.9230 H 1 noname 0.0578 39 H17 -1.4854 2.4946 -4.6093 H 1 noname 0.0241 40 H18 -0.8700 1.2755 -3.4676 H 1 noname 0.0241 41 H19 0.2686 2.2902 -4.3854 H 1 noname 0.0241 42 H20 1.8092 1.7800 3.7582 H 1 noname 0.0313 43 H21 3.1833 0.9096 3.2385 H 1 noname 0.0313 44 H22 3.5805 4.4946 1.3638 H 1 noname 0.0625 45 H23 4.7806 4.0412 3.2168 H 1 noname 0.0343 46 H24 3.7512 4.7831 5.3472 H 1 noname 0.0236 47 H25 2.3101 3.8002 4.9931 H 1 noname 0.0236 48 H26 2.7138 5.1922 3.9599 H 1 noname 0.0236 49 H27 5.1692 2.7270 5.2833 H 1 noname 0.0236 50 H28 3.7280 1.7441 4.9292 H 1 noname 0.0236 51 H29 5.1420 1.6713 3.8504 H 1 noname 0.0236 52 H30 -0.2789 6.6314 -3.1284 H 1 noname 0.2213 @BOND 1 1 17 1 2 1 52 1 3 2 17 2 4 3 4 1 5 3 5 1 6 3 7 1 7 3 11 1 8 4 6 1 9 4 9 1 10 4 23 1 11 5 12 1 12 5 13 1 13 5 24 1 14 6 8 1 15 6 15 1 16 6 17 1 17 7 10 1 18 7 25 1 19 7 26 1 20 8 10 1 21 8 27 1 22 8 28 1 23 9 14 1 24 9 29 1 25 9 30 1 26 10 31 1 27 10 32 1 28 11 33 1 29 11 34 1 30 11 35 1 31 12 14 2 32 12 18 1 33 13 16 1 34 13 36 1 35 13 37 1 36 14 38 1 37 15 39 1 38 15 40 1 39 15 41 1 40 16 19 1 41 16 42 1 42 16 43 1 43 18 19 2 44 18 44 1 45 19 20 1 46 20 21 1 47 20 22 1 48 20 45 1 49 21 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 22 51 1 @SUBSTRUCTURE 1 noname 1