@MOLECULE 118984349 75 80 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2354 3.3614 5.0796 O.3 1 noname -0.3664 2 O2 -2.0624 1.5641 2.7318 O.2 1 noname -0.2871 3 O3 3.8711 4.2015 3.2161 O.2 1 noname -0.2979 4 O4 1.9407 -3.6040 4.0956 O.3 1 noname -0.3488 5 O5 3.6555 -4.9451 5.2335 O.3 1 noname -0.3467 6 O6 3.4146 -2.4120 8.6097 O.3 1 noname -0.3783 7 O7 4.5948 -5.2045 8.3807 O.3 1 noname -0.3876 8 C1 0.7726 3.4484 4.0085 C.3 1 noname 0.0166 9 C2 1.5213 3.7633 2.7122 C.3 1 noname 0.0301 10 C3 0.7212 4.7764 4.7804 C.3 1 noname 0.0007 11 C4 1.3434 2.4771 1.7555 C.3 1 noname -0.0169 12 C5 0.2107 1.3502 2.1088 C.3 1 noname 0.0333 13 C6 -0.7161 3.2179 3.7340 C.3 1 noname 0.1228 14 C7 0.6042 -0.1386 2.6788 C.3 1 noname -0.0013 15 C8 2.2593 5.0171 4.8123 C.3 1 noname 0.0123 16 C9 -0.3650 4.2909 5.8176 C.3 1 noname 0.0597 17 C10 -0.9139 2.0019 2.8863 C.2 1 noname 0.1569 18 C11 2.6698 4.3691 3.4937 C.2 1 noname 0.1357 19 C12 2.6630 1.8287 1.2886 C.3 1 noname -0.0305 20 C13 1.4868 2.2711 4.8441 C.3 1 noname -0.0556 21 C14 2.0855 -0.3346 2.4429 C.2 1 noname -0.0717 22 C15 -0.0830 -1.3556 1.8895 C.3 1 noname -0.0409 23 C16 2.9490 0.5676 1.9272 C.2 1 noname -0.0775 24 C17 0.1275 -0.4782 4.2022 C.3 1 noname -0.0552 25 C18 2.7019 -1.6054 2.8074 C.3 1 noname -0.0048 26 C19 -1.2068 5.3916 6.4842 C.3 1 noname -0.0383 27 C20 0.4385 -2.8020 2.2784 C.3 1 noname -0.0254 28 C21 1.9241 -2.9506 2.7830 C.3 1 noname 0.0645 29 C22 3.1674 -3.6132 4.8991 C.3 1 noname 0.1607 30 C23 2.9950 -2.6625 6.1244 C.3 1 noname 0.0274 31 C24 3.7429 -3.1554 7.4116 C.3 1 noname 0.0904 32 C25 3.2213 -5.5738 6.4731 C.3 1 noname 0.0864 33 C26 3.4624 -4.6665 7.7199 C.3 1 noname 0.1064 34 C27 1.7512 -6.0517 6.4163 C.3 1 noname -0.0359 35 C28 4.0748 -1.1376 8.7000 C.3 1 noname 0.0361 36 H1 1.1001 4.6284 2.1776 H 1 noname 0.0392 37 H2 0.2922 5.6120 4.2082 H 1 noname 0.0340 38 H3 1.0031 2.9413 0.8105 H 1 noname 0.0321 39 H4 -0.2363 1.1651 1.1230 H 1 noname 0.0396 40 H5 -1.1746 4.0263 3.1489 H 1 noname 0.0692 41 H6 2.5346 6.0691 4.8679 H 1 noname 0.0350 42 H7 2.7369 4.5387 5.6725 H 1 noname 0.0350 43 H8 0.0694 3.7307 6.6414 H 1 noname 0.0603 44 H9 2.6418 1.6150 0.2135 H 1 noname 0.0313 45 H10 3.4836 2.5368 1.4212 H 1 noname 0.0313 46 H11 0.8460 1.8792 5.6121 H 1 noname 0.0237 47 H12 1.8450 1.4900 4.2120 H 1 noname 0.0237 48 H13 2.4032 2.5004 5.3732 H 1 noname 0.0237 49 H14 -1.1801 -1.3003 2.0156 H 1 noname 0.0276 50 H15 0.1057 -1.2731 0.8136 H 1 noname 0.0276 51 H16 3.9328 0.3633 1.9091 H 1 noname 0.0575 52 H17 0.1711 -1.5423 4.4665 H 1 noname 0.0239 53 H18 -0.9144 -0.2445 4.3703 H 1 noname 0.0239 54 H19 0.6864 -0.0621 5.0093 H 1 noname 0.0239 55 H20 3.2148 -1.4995 3.7633 H 1 noname 0.0339 56 H21 3.5933 -1.7283 2.1922 H 1 noname 0.0339 57 H22 -0.5508 6.0724 7.0267 H 1 noname 0.0257 58 H23 -1.9139 4.9379 7.1787 H 1 noname 0.0257 59 H24 -1.7525 5.9449 5.7198 H 1 noname 0.0257 60 H25 -0.2388 -3.2489 3.0061 H 1 noname 0.0293 61 H26 0.2994 -3.4766 1.4336 H 1 noname 0.0293 62 H27 2.4959 -3.7243 2.2705 H 1 noname 0.0607 63 H28 3.9552 -3.2282 4.2514 H 1 noname 0.0923 64 H29 1.9343 -2.5419 6.3443 H 1 noname 0.0346 65 H30 3.3007 -1.6442 5.8840 H 1 noname 0.0346 66 H31 4.8071 -3.0495 7.2010 H 1 noname 0.0633 67 H32 3.8108 -6.4834 6.5878 H 1 noname 0.0629 68 H33 2.5922 -4.7667 8.3686 H 1 noname 0.0655 69 H34 1.4819 -6.5121 7.3668 H 1 noname 0.0258 70 H35 1.0990 -5.1989 6.2279 H 1 noname 0.0258 71 H36 1.6369 -6.7807 5.6141 H 1 noname 0.0258 72 H37 4.7493 -4.7146 9.2152 H 1 noname 0.2106 73 H38 3.7792 -0.6400 9.6237 H 1 noname 0.0529 74 H39 3.7910 -0.5202 7.8478 H 1 noname 0.0529 75 H40 5.1545 -1.2868 8.6971 H 1 noname 0.0529 @BOND 1 1 13 1 2 1 16 1 3 2 17 2 4 3 18 2 5 28 4 1 6 4 29 1 7 5 29 1 8 5 32 1 9 31 6 1 10 6 35 1 11 33 7 1 12 7 72 1 13 8 9 1 14 8 10 1 15 8 13 1 16 8 20 1 17 9 11 1 18 9 18 1 19 9 36 1 20 10 15 1 21 10 16 1 22 10 37 1 23 11 12 1 24 11 19 1 25 11 38 1 26 12 14 1 27 12 17 1 28 12 39 1 29 13 17 1 30 13 40 1 31 14 21 1 32 14 22 1 33 14 24 1 34 15 18 1 35 15 41 1 36 15 42 1 37 16 26 1 38 16 43 1 39 19 23 1 40 19 44 1 41 19 45 1 42 20 46 1 43 20 47 1 44 20 48 1 45 21 23 2 46 21 25 1 47 22 27 1 48 22 49 1 49 22 50 1 50 23 51 1 51 24 52 1 52 24 53 1 53 24 54 1 54 25 28 1 55 25 55 1 56 25 56 1 57 26 57 1 58 26 58 1 59 26 59 1 60 27 28 1 61 27 60 1 62 27 61 1 63 28 62 1 64 29 30 1 65 29 63 1 66 30 31 1 67 30 64 1 68 30 65 1 69 31 33 1 70 31 66 1 71 32 33 1 72 32 34 1 73 32 67 1 74 33 68 1 75 34 69 1 76 34 70 1 77 34 71 1 78 35 73 1 79 35 74 1 80 35 75 1 @SUBSTRUCTURE 1 noname 1