@MOLECULE 76959295 47 47 1 SMALL USER_CHARGES @ATOM 1 O1 7.9934 -4.6841 -0.0411 O.3 1 noname -0.3900 2 O2 5.8654 -4.8832 -3.9097 O.3 1 noname -0.2023 3 O3 8.8352 -7.5803 -1.2067 O.2 1 noname -0.2997 4 O4 3.8534 -3.9054 -4.1335 O.2 1 noname -0.2548 5 C1 10.4045 -4.5979 -0.9026 C.3 1 noname -0.0054 6 C2 9.3838 -4.5862 0.3153 C.3 1 noname 0.0625 7 C3 10.5543 -3.2758 -1.7600 C.3 1 noname -0.0435 8 C4 10.5545 -5.9362 -1.7480 C.3 1 noname 0.0160 9 C5 9.3086 -2.4278 -2.1600 C.3 1 noname -0.0318 10 C6 9.5819 -3.3022 1.1765 C.3 1 noname -0.0361 11 C7 9.7069 -5.7819 1.2577 C.3 1 noname -0.0361 12 C8 9.3972 -6.8507 -2.0521 C.2 1 noname 0.0955 13 C9 8.4645 -2.9582 -3.2169 C.2 1 noname -0.0681 14 C10 7.2847 -5.1549 -4.0504 C.3 1 noname 0.0897 15 C11 7.5135 -6.6692 -3.6537 C.3 1 noname 0.0058 16 C12 8.9094 -7.0612 -3.3372 C.2 1 noname 0.0183 17 C13 8.0154 -4.2470 -3.1676 C.2 1 noname -0.0625 18 C14 8.0791 -1.9848 -4.2238 C.3 1 noname -0.0438 19 C15 9.6932 -7.6707 -4.2273 C.2 1 noname -0.0514 20 C16 4.9881 -4.0749 -4.6156 C.2 1 noname 0.1405 21 C17 5.2187 -3.4749 -5.9460 C.3 1 noname 0.0221 22 H1 11.3697 -4.5688 -0.3797 H 1 noname 0.0336 23 H2 11.2208 -2.5871 -1.2337 H 1 noname 0.0274 24 H3 11.0733 -3.4887 -2.6967 H 1 noname 0.0274 25 H4 11.3533 -6.5349 -1.2966 H 1 noname 0.0354 26 H5 10.9532 -5.6656 -2.7234 H 1 noname 0.0354 27 H6 9.7259 -1.4458 -2.4309 H 1 noname 0.0312 28 H7 8.6288 -2.2378 -1.3433 H 1 noname 0.0312 29 H8 10.6358 -3.1832 1.4329 H 1 noname 0.0259 30 H9 8.9879 -3.3468 2.0871 H 1 noname 0.0259 31 H10 9.2779 -2.4048 0.6621 H 1 noname 0.0259 32 H11 10.7631 -5.7765 1.5420 H 1 noname 0.0259 33 H12 9.0589 -5.7852 2.1353 H 1 noname 0.0259 34 H13 9.5443 -6.7274 0.7886 H 1 noname 0.0259 35 H14 7.5965 -5.0719 -5.1007 H 1 noname 0.0658 36 H15 6.8756 -6.9336 -2.7990 H 1 noname 0.0347 37 H16 7.1555 -7.2953 -4.4722 H 1 noname 0.0347 38 H17 7.4868 -4.6783 0.8000 H 1 noname 0.2108 39 H18 8.2127 -4.6709 -2.3243 H 1 noname 0.0602 40 H19 7.4238 -1.2318 -3.7422 H 1 noname 0.0276 41 H20 8.9490 -1.4794 -4.6641 H 1 noname 0.0276 42 H21 7.5889 -2.5073 -5.0088 H 1 noname 0.0276 43 H22 10.6303 -7.9470 -4.0135 H 1 noname 0.0542 44 H23 9.3570 -7.8740 -5.1371 H 1 noname 0.0542 45 H24 5.8176 -2.5872 -5.9091 H 1 noname 0.0336 46 H25 5.6950 -4.2077 -6.5974 H 1 noname 0.0336 47 H26 4.2583 -3.1454 -6.3423 H 1 noname 0.0336 @BOND 1 1 6 1 2 1 38 1 3 14 2 1 4 2 20 1 5 3 12 2 6 4 20 2 7 5 6 1 8 5 7 1 9 5 8 1 10 5 22 1 11 6 10 1 12 6 11 1 13 7 9 1 14 7 23 1 15 7 24 1 16 8 12 1 17 8 25 1 18 8 26 1 19 9 13 1 20 9 27 1 21 9 28 1 22 10 29 1 23 10 30 1 24 10 31 1 25 11 32 1 26 11 33 1 27 11 34 1 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 17 1 33 14 35 1 34 15 16 1 35 15 36 1 36 15 37 1 37 16 19 2 38 17 39 1 39 18 40 1 40 18 41 1 41 18 42 1 42 19 43 1 43 19 44 1 44 20 21 1 45 21 45 1 46 21 46 1 47 21 47 1 @SUBSTRUCTURE 1 noname 1