@MOLECULE 72941567 57 57 1 SMALL USER_CHARGES @ATOM 1 O1 2.3634 -0.4341 0.2285 O.3 1 noname -0.3919 2 O2 1.0721 -4.9032 1.0537 O.2 1 noname -0.2971 3 O3 -1.7047 -1.1635 5.4212 O.3 1 noname -0.3889 4 O4 1.5925 -0.0490 -7.1324 O.3 1 noname -0.2189 5 O5 1.6677 -2.2313 -6.5807 O.2 1 noname -0.2559 6 C1 0.6185 -1.4752 1.5285 C.3 1 noname 0.0133 7 C2 0.0052 -2.6520 0.7677 C.3 1 noname 0.0299 8 C3 2.1040 -1.4840 1.1487 C.3 1 noname 0.0679 9 C4 2.3760 -2.8363 0.4728 C.3 1 noname 0.0331 10 C5 1.1383 -3.6793 0.8081 C.2 1 noname 0.1373 11 C6 -0.2584 -2.2402 -0.6821 C.3 1 noname -0.0246 12 C7 0.4847 -1.6954 2.9351 C.2 1 noname -0.0726 13 C8 -0.8317 -3.3403 -1.3934 C.2 1 noname -0.0880 14 C9 -0.1951 -0.8300 3.6819 C.2 1 noname -0.0667 15 C10 -0.3289 -1.0502 5.0885 C.3 1 noname 0.0722 16 C11 0.3970 -2.3407 5.4741 C.3 1 noname -0.0233 17 C12 -1.1455 -3.2098 -2.6792 C.2 1 noname -0.0882 18 C13 0.2540 -2.5762 6.9790 C.3 1 noname -0.0505 19 C14 -0.9095 -1.9694 -3.3505 C.3 1 noname -0.0345 20 C15 0.9798 -3.8667 7.3646 C.3 1 noname -0.0534 21 C16 0.0527 -2.1964 -4.5182 C.3 1 noname -0.0405 22 C17 0.8368 -4.1022 8.8695 C.3 1 noname -0.0561 23 C18 0.3052 -0.8692 -5.2364 C.3 1 noname 0.0337 24 C19 1.5627 -5.3927 9.2551 C.3 1 noname -0.0654 25 C20 1.2234 -1.0858 -6.3506 C.2 1 noname 0.1348 26 H1 0.1486 -0.5365 1.2350 H 1 noname 0.0380 27 H2 -0.9274 -3.0134 1.2009 H 1 noname 0.0393 28 H3 2.6936 -1.3501 2.0557 H 1 noname 0.0611 29 H4 2.4392 -2.6969 -0.6064 H 1 noname 0.0373 30 H5 3.3101 -3.3147 0.7673 H 1 noname 0.0373 31 H6 -0.9482 -1.3965 -0.7005 H 1 noname 0.0317 32 H7 0.6808 -1.9520 -1.1544 H 1 noname 0.0317 33 H8 0.8982 -2.4919 3.3530 H 1 noname 0.0577 34 H9 3.3129 -0.4397 -0.0143 H 1 noname 0.2104 35 H10 -0.9950 -4.1991 -0.9287 H 1 noname 0.0572 36 H11 -0.6086 -0.0335 3.2641 H 1 noname 0.0599 37 H12 0.1082 -0.2116 5.6307 H 1 noname 0.0645 38 H13 -0.0400 -3.1792 4.9319 H 1 noname 0.0296 39 H14 1.4531 -2.2537 5.2187 H 1 noname 0.0296 40 H15 -1.5424 -3.9714 -3.1717 H 1 noname 0.0572 41 H16 -0.8021 -2.6632 7.2344 H 1 noname 0.0267 42 H17 0.6910 -1.7376 7.5212 H 1 noname 0.0267 43 H18 -1.8530 -1.5756 -3.7285 H 1 noname 0.0310 44 H19 -0.4717 -1.2560 -2.6523 H 1 noname 0.0310 45 H20 0.5428 -4.7052 6.8224 H 1 noname 0.0266 46 H21 2.0359 -3.7797 7.1092 H 1 noname 0.0266 47 H22 -2.1696 -0.3369 5.1743 H 1 noname 0.2108 48 H23 -0.3851 -2.9098 -5.2164 H 1 noname 0.0275 49 H24 0.9962 -2.5902 -4.1402 H 1 noname 0.0275 50 H25 -0.2193 -4.1892 9.1249 H 1 noname 0.0264 51 H26 1.2738 -3.2637 9.4117 H 1 noname 0.0264 52 H27 -0.6383 -0.4754 -5.6143 H 1 noname 0.0372 53 H28 0.7430 -0.1558 -4.5382 H 1 noname 0.0372 54 H29 1.4607 -5.5605 10.3272 H 1 noname 0.0230 55 H30 1.1256 -6.2313 8.7129 H 1 noname 0.0230 56 H31 2.6188 -5.3057 8.9997 H 1 noname 0.0230 57 H32 1.8149 -0.2006 -8.0747 H 1 noname 0.2213 @BOND 1 8 1 1 2 1 34 1 3 2 10 2 4 15 3 1 5 3 47 1 6 4 25 1 7 4 57 1 8 5 25 2 9 6 7 1 10 6 8 1 11 6 12 1 12 6 26 1 13 7 10 1 14 7 11 1 15 7 27 1 16 8 9 1 17 8 28 1 18 9 10 1 19 9 29 1 20 9 30 1 21 11 13 1 22 11 31 1 23 11 32 1 24 12 14 2 25 12 33 1 26 13 17 2 27 13 35 1 28 14 15 1 29 14 36 1 30 15 16 1 31 15 37 1 32 16 18 1 33 16 38 1 34 16 39 1 35 17 19 1 36 17 40 1 37 18 20 1 38 18 41 1 39 18 42 1 40 19 21 1 41 19 43 1 42 19 44 1 43 20 22 1 44 20 45 1 45 20 46 1 46 21 23 1 47 21 48 1 48 21 49 1 49 22 24 1 50 22 50 1 51 22 51 1 52 23 25 1 53 23 52 1 54 23 53 1 55 24 54 1 56 24 55 1 57 24 56 1 @SUBSTRUCTURE 1 noname 1