@MOLECULE 71587510 52 52 1 SMALL USER_CHARGES @ATOM 1 O1 4.3204 1.0849 -1.3260 O.3 1 noname -0.3698 2 O2 5.9596 3.5068 -3.6004 O.3 1 noname -0.2051 3 O3 6.6957 4.8891 -5.1592 O.2 1 noname -0.2541 4 C1 2.0469 -1.9521 -3.6142 C.3 1 noname -0.0350 5 C2 2.1636 -0.1073 -1.7019 C.3 1 noname -0.0147 6 C3 2.8926 -1.2336 -2.4950 C.3 1 noname -0.0428 7 C4 0.4967 -1.6284 -3.4904 C.3 1 noname -0.0481 8 C5 0.6596 -0.1884 -1.2797 C.3 1 noname -0.0479 9 C6 -0.0535 -1.3012 -2.0598 C.3 1 noname -0.0524 10 C7 3.1077 0.5623 -0.6726 C.3 1 noname 0.0585 11 C8 2.5352 -1.5333 -5.0569 C.3 1 noname -0.0599 12 C9 2.3355 -3.4821 -3.4295 C.3 1 noname -0.0599 13 C10 3.4182 -0.4359 0.5107 C.3 1 noname -0.0384 14 C11 4.3046 2.2147 -2.3121 C.3 1 noname 0.0870 15 C12 5.8362 2.4339 -2.6390 C.3 1 noname 0.0849 16 C13 3.7743 3.5043 -1.6218 C.3 1 noname -0.0338 17 C14 3.6008 1.9927 -3.7184 C.3 1 noname -0.0338 18 C15 6.9918 4.0004 -4.3115 C.2 1 noname 0.1406 19 C16 8.3750 3.5885 -4.0998 C.3 1 noname 0.0308 20 C17 8.8737 2.6681 -5.2178 C.3 1 noname -0.0560 21 H1 1.9753 0.5524 -2.5121 H 1 noname 0.0329 22 H2 3.3272 -1.9519 -1.7863 H 1 noname 0.0276 23 H3 3.7906 -0.8038 -2.9650 H 1 noname 0.0276 24 H4 -0.0741 -2.4849 -3.8380 H 1 noname 0.0272 25 H5 0.2115 -0.8036 -4.1511 H 1 noname 0.0272 26 H6 0.1717 0.7737 -1.5038 H 1 noname 0.0270 27 H7 0.5031 -0.2996 -0.1968 H 1 noname 0.0270 28 H8 -1.1103 -1.0228 -2.1499 H 1 noname 0.0267 29 H9 0.0042 -2.2006 -1.4481 H 1 noname 0.0267 30 H10 2.5913 1.3955 -0.1920 H 1 noname 0.0603 31 H11 1.9479 -2.0315 -5.8312 H 1 noname 0.0236 32 H12 2.4423 -0.4569 -5.2203 H 1 noname 0.0236 33 H13 3.5847 -1.7902 -5.2314 H 1 noname 0.0236 34 H14 1.7859 -4.1006 -4.1342 H 1 noname 0.0236 35 H15 2.0642 -3.7966 -2.4196 H 1 noname 0.0236 36 H16 3.4045 -3.6876 -3.5593 H 1 noname 0.0236 37 H17 2.4879 -0.7904 0.9567 H 1 noname 0.0257 38 H18 3.9701 -1.3219 0.2034 H 1 noname 0.0257 39 H19 3.9974 0.0337 1.2986 H 1 noname 0.0257 40 H20 6.2704 1.5269 -3.0778 H 1 noname 0.0603 41 H21 6.4482 2.6825 -1.7636 H 1 noname 0.0603 42 H22 3.9100 2.7272 -4.4628 H 1 noname 0.0260 43 H23 2.4994 2.0515 -3.7534 H 1 noname 0.0260 44 H24 3.9245 1.0246 -4.1006 H 1 noname 0.0260 45 H25 3.7640 4.3234 -2.3409 H 1 noname 0.0260 46 H26 2.7628 3.3303 -1.2548 H 1 noname 0.0260 47 H27 4.4246 3.7626 -0.7860 H 1 noname 0.0260 48 H28 8.4587 3.0750 -3.1420 H 1 noname 0.0369 49 H29 9.0139 4.4702 -4.1508 H 1 noname 0.0369 50 H30 9.9078 2.3850 -5.0212 H 1 noname 0.0236 51 H31 8.2528 1.7730 -5.2555 H 1 noname 0.0236 52 H32 8.8154 3.1912 -6.1722 H 1 noname 0.0236 @BOND 1 10 1 1 2 1 14 1 3 2 15 1 4 2 18 1 5 3 18 2 6 4 6 1 7 4 7 1 8 4 11 1 9 4 12 1 10 5 6 1 11 5 8 1 12 5 10 1 13 5 21 1 14 6 22 1 15 6 23 1 16 7 9 1 17 7 24 1 18 7 25 1 19 8 9 1 20 8 26 1 21 8 27 1 22 9 28 1 23 9 29 1 24 10 13 1 25 10 30 1 26 11 31 1 27 11 32 1 28 11 33 1 29 12 34 1 30 12 35 1 31 12 36 1 32 13 37 1 33 13 38 1 34 13 39 1 35 14 15 1 36 14 16 1 37 14 17 1 38 15 40 1 39 15 41 1 40 16 45 1 41 16 46 1 42 16 47 1 43 17 42 1 44 17 43 1 45 17 44 1 46 18 19 1 47 19 20 1 48 19 48 1 49 19 49 1 50 20 50 1 51 20 51 1 52 20 52 1 @SUBSTRUCTURE 1 noname 1