@MOLECULE 101643282 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 6.3907 -2.9665 3.0159 O.3 1 noname -0.3858 2 O2 7.7916 -1.7827 1.3109 O.3 1 noname -0.3899 3 O3 4.7183 1.5199 -0.1701 O.3 1 noname -0.3914 4 O4 3.5615 -4.4623 3.0349 O.3 1 noname -0.3923 5 C1 5.8604 1.4011 2.0844 C.3 1 noname 0.0242 6 C2 5.6125 -1.9310 2.3679 C.3 1 noname 0.1047 7 C3 5.5874 1.2350 3.6559 C.3 1 noname -0.0084 8 C4 4.6857 -1.1582 3.3174 C.3 1 noname 0.0143 9 C5 4.4426 -2.6646 1.6622 C.3 1 noname 0.0226 10 C6 6.8994 0.3517 1.5510 C.3 1 noname -0.0119 11 C7 6.5283 -1.1380 1.3651 C.3 1 noname 0.0850 12 C8 4.5383 1.5049 1.2551 C.3 1 noname 0.0703 13 C9 4.0419 2.8862 1.7567 C.3 1 noname 0.0065 14 C10 5.3573 -0.1683 4.2712 C.2 1 noname -0.0782 15 C11 3.7799 -2.2452 3.9641 C.3 1 noname -0.0169 16 C12 3.4026 -3.0835 2.7346 C.3 1 noname 0.0627 17 C13 4.4472 2.1479 4.2400 C.3 1 noname -0.0451 18 C14 3.4760 2.8012 3.2109 C.3 1 noname -0.0436 19 C15 6.3209 2.7673 1.8363 C.2 1 noname -0.0740 20 C16 5.2899 3.6134 1.6795 C.2 1 noname -0.0725 21 C17 3.7836 -1.7214 0.6537 C.3 1 noname -0.0546 22 C18 4.9375 -3.8688 0.8586 C.3 1 noname -0.0546 23 C19 5.7110 -0.4832 5.5140 C.2 1 noname -0.0880 24 C20 5.4081 5.0227 1.4680 C.3 1 noname -0.0435 25 H1 6.4964 1.5906 4.1611 H 1 noname 0.0358 26 H2 4.0996 -0.5525 2.6263 H 1 noname 0.0380 27 H3 7.3598 0.7282 0.6376 H 1 noname 0.0304 28 H4 7.6885 0.3751 2.3026 H 1 noname 0.0304 29 H5 6.0143 -1.1871 0.4051 H 1 noname 0.0631 30 H6 3.8329 0.7038 1.4768 H 1 noname 0.0615 31 H7 3.2828 3.3065 1.0933 H 1 noname 0.0375 32 H8 2.8848 -1.7763 4.3727 H 1 noname 0.0300 33 H9 4.3535 -2.8351 4.6790 H 1 noname 0.0300 34 H10 2.4000 -2.8714 2.3632 H 1 noname 0.0607 35 H11 3.8723 1.5853 4.9756 H 1 noname 0.0273 36 H12 4.9630 2.9435 4.7775 H 1 noname 0.0273 37 H13 2.5335 2.2539 3.2026 H 1 noname 0.0274 38 H14 3.2005 3.7988 3.5531 H 1 noname 0.0274 39 H15 7.2730 3.0346 1.7897 H 1 noname 0.0582 40 H16 2.9613 -2.2370 0.1576 H 1 noname 0.0238 41 H17 4.5191 -1.4120 -0.0888 H 1 noname 0.0238 42 H18 3.4008 -0.8433 1.1738 H 1 noname 0.0238 43 H19 4.0902 -4.3580 0.3781 H 1 noname 0.0238 44 H20 5.6425 -3.5332 0.0980 H 1 noname 0.0238 45 H21 5.4324 -4.5732 1.5272 H 1 noname 0.0238 46 H22 6.9564 -2.5651 3.7082 H 1 noname 0.2110 47 H23 6.1433 0.1941 6.0923 H 1 noname 0.0537 48 H24 5.5421 -1.3950 5.8607 H 1 noname 0.0537 49 H25 7.6745 -2.7053 1.0018 H 1 noname 0.2105 50 H26 3.8446 1.5865 -0.6090 H 1 noname 0.2104 51 H27 4.9500 5.2867 0.5148 H 1 noname 0.0276 52 H28 4.9026 5.5548 2.2738 H 1 noname 0.0276 53 H29 6.4619 5.3009 1.4540 H 1 noname 0.0276 54 H30 2.9046 -4.7269 3.7123 H 1 noname 0.2104 @BOND 1 6 1 1 2 1 46 1 3 11 2 1 4 2 49 1 5 12 3 1 6 3 50 1 7 16 4 1 8 4 54 1 9 5 7 1 10 5 10 1 11 5 12 1 12 5 19 1 13 6 8 1 14 6 9 1 15 6 11 1 16 7 14 1 17 7 17 1 18 7 25 1 19 8 14 1 20 8 15 1 21 8 26 1 22 9 16 1 23 9 21 1 24 9 22 1 25 10 11 1 26 10 27 1 27 10 28 1 28 11 29 1 29 12 13 1 30 12 30 1 31 13 18 1 32 13 20 1 33 13 31 1 34 14 23 2 35 15 16 1 36 15 32 1 37 15 33 1 38 16 34 1 39 17 18 1 40 17 35 1 41 17 36 1 42 18 37 1 43 18 38 1 44 19 20 2 45 19 39 1 46 20 24 1 47 21 40 1 48 21 41 1 49 21 42 1 50 22 43 1 51 22 44 1 52 22 45 1 53 23 47 1 54 23 48 1 55 24 51 1 56 24 52 1 57 24 53 1 @SUBSTRUCTURE 1 noname 1