@MOLECULE 86278130 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 3.8742 -0.8357 1.7634 O.3 1 noname -0.3889 2 O2 0.4153 3.5287 1.8876 O.3 1 noname -0.3889 3 O3 -0.0861 -2.0567 -0.7159 O.3 1 noname -0.3926 4 O4 -1.7669 1.4461 -1.7408 O.3 1 noname -0.3921 5 O5 0.2643 3.8361 -0.7520 O.3 1 noname -0.3954 6 O6 -2.4716 4.8083 1.4198 O.3 1 noname -0.3928 7 O7 5.6958 -4.6325 -2.3856 O.3 1 noname -0.2063 8 O8 6.9405 -5.6619 -0.7662 O.2 1 noname -0.2604 9 C1 0.2064 0.0823 0.5573 C.3 1 noname 0.0035 10 C2 1.6565 0.1457 1.3119 C.3 1 noname -0.0056 11 C3 2.6456 -1.0503 1.0340 C.3 1 noname 0.0741 12 C4 2.9344 -1.2473 -0.5197 C.3 1 noname 0.0057 13 C5 -0.3082 1.6425 0.3652 C.3 1 noname 0.0539 14 C6 -0.3402 2.3006 1.8546 C.3 1 noname 0.0780 15 C7 0.3563 -0.7187 -0.8529 C.3 1 noname 0.0588 16 C8 1.7643 -0.7066 -1.4525 C.3 1 noname -0.0179 17 C9 3.0566 -2.8327 -0.6879 C.3 1 noname -0.0091 18 C10 1.3894 0.4482 2.8164 C.3 1 noname -0.0445 19 C11 2.1228 -2.4094 1.5931 C.3 1 noname -0.0227 20 C12 0.2376 1.4517 3.0700 C.3 1 noname -0.0229 21 C13 -1.7608 1.6434 -0.3212 C.3 1 noname 0.0675 22 C14 2.2573 -3.4665 0.4943 C.3 1 noname -0.0432 23 C15 -1.7839 2.6928 2.3342 C.3 1 noname 0.0029 24 C16 0.6347 2.4881 -0.6023 C.3 1 noname 0.0544 25 C17 4.1437 -0.3552 -0.9977 C.3 1 noname -0.0562 26 C18 -2.6442 2.9035 -0.1332 C.3 1 noname 0.0001 27 C19 -2.7204 3.4035 1.3285 C.3 1 noname 0.0593 28 C20 4.3333 -3.5142 -1.0092 C.2 1 noname 0.0000 29 C21 5.0054 -3.3933 -2.2925 C.3 1 noname 0.0786 30 C22 4.9977 -4.4595 -0.3273 C.2 1 noname 0.0640 31 C23 5.9377 -5.0075 -1.1290 C.2 1 noname 0.0973 32 H1 -0.5858 -0.5029 1.2452 H 1 noname 0.0341 33 H2 2.2490 1.0022 1.0059 H 1 noname 0.0336 34 H3 -0.2927 -0.3340 -1.6304 H 1 noname 0.0603 35 H4 1.7734 -1.2098 -2.4196 H 1 noname 0.0300 36 H5 1.9017 0.3250 -1.7417 H 1 noname 0.0300 37 H6 2.4717 -3.1256 -1.5667 H 1 noname 0.0356 38 H7 1.1388 -0.4793 3.3403 H 1 noname 0.0271 39 H8 2.2902 0.8347 3.2912 H 1 noname 0.0271 40 H9 1.0782 -2.3506 1.9032 H 1 noname 0.0296 41 H10 2.6817 -2.7396 2.4783 H 1 noname 0.0296 42 H11 -0.5467 0.8439 3.5353 H 1 noname 0.0296 43 H12 0.5508 2.1416 3.8635 H 1 noname 0.0296 44 H13 -2.3066 0.7737 0.0835 H 1 noname 0.0609 45 H14 1.2677 -3.7736 0.1634 H 1 noname 0.0274 46 H15 2.6774 -4.3765 0.9115 H 1 noname 0.0274 47 H16 -2.3283 1.7833 2.6271 H 1 noname 0.0322 48 H17 -1.6881 3.3228 3.2371 H 1 noname 0.0322 49 H18 0.6446 2.0970 -1.6093 H 1 noname 0.0571 50 H19 1.6779 2.5287 -0.2663 H 1 noname 0.0571 51 H20 4.3028 -0.4700 -2.0742 H 1 noname 0.0237 52 H21 3.9294 0.7098 -0.8259 H 1 noname 0.0237 53 H22 5.0787 -0.5639 -0.4804 H 1 noname 0.0237 54 H23 -3.6498 2.6661 -0.4792 H 1 noname 0.0319 55 H24 -2.2452 3.7270 -0.7644 H 1 noname 0.0319 56 H25 -3.7525 3.2359 1.7077 H 1 noname 0.0602 57 H26 4.2572 0.0162 1.4757 H 1 noname 0.2108 58 H27 1.3598 3.2891 1.7632 H 1 noname 0.2108 59 H28 -1.0158 -2.0021 -0.4186 H 1 noname 0.2104 60 H29 -2.7111 1.4184 -2.0218 H 1 noname 0.2104 61 H30 4.3350 -3.2071 -3.1331 H 1 noname 0.0621 62 H31 5.7735 -2.6183 -2.2543 H 1 noname 0.0621 63 H32 -0.4725 3.8166 -1.3778 H 1 noname 0.2100 64 H33 4.8223 -4.7903 0.5954 H 1 noname 0.0687 65 H34 -3.0534 5.2846 0.7912 H 1 noname 0.2104 @BOND 1 11 1 1 2 1 57 1 3 14 2 1 4 2 58 1 5 15 3 1 6 3 59 1 7 21 4 1 8 4 60 1 9 5 24 1 10 5 63 1 11 27 6 1 12 6 65 1 13 7 29 1 14 7 31 1 15 8 31 2 16 9 10 1 17 9 13 1 18 9 15 1 19 9 32 1 20 10 11 1 21 10 18 1 22 10 33 1 23 11 12 1 24 11 19 1 25 12 16 1 26 12 17 1 27 12 25 1 28 13 14 1 29 13 21 1 30 13 24 1 31 14 20 1 32 14 23 1 33 15 16 1 34 15 34 1 35 16 35 1 36 16 36 1 37 17 22 1 38 17 28 1 39 17 37 1 40 18 20 1 41 18 38 1 42 18 39 1 43 19 22 1 44 19 40 1 45 19 41 1 46 20 42 1 47 20 43 1 48 21 26 1 49 21 44 1 50 22 45 1 51 22 46 1 52 23 27 1 53 23 47 1 54 23 48 1 55 24 49 1 56 24 50 1 57 25 51 1 58 25 52 1 59 25 53 1 60 26 27 1 61 26 54 1 62 26 55 1 63 27 56 1 64 28 29 1 65 28 30 2 66 29 61 1 67 29 62 1 68 30 31 1 69 30 64 1 @SUBSTRUCTURE 1 noname 1