@MOLECULE 101306702 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 3.6564 -1.3056 3.9680 O.3 1 noname -0.3682 2 O2 1.0749 -1.5212 4.0962 O.3 1 noname -0.3859 3 O3 0.9841 -1.3881 -0.3348 O.3 1 noname -0.3892 4 O4 -1.0781 0.8680 3.4921 O.3 1 noname -0.2034 5 O5 -3.3046 -1.3918 0.7190 O.3 1 noname -0.3920 6 O6 -4.2263 -4.1232 1.2120 O.3 1 noname -0.3896 7 O7 -1.4380 2.5295 1.9279 O.2 1 noname -0.2549 8 C1 1.9633 -0.9889 1.9143 C.3 1 noname 0.0486 9 C2 1.0904 -0.4713 3.1084 C.3 1 noname 0.1073 10 C3 -1.2107 -2.4908 1.6858 C.3 1 noname 0.0075 11 C4 3.3997 -1.0738 2.5757 C.3 1 noname 0.0933 12 C5 0.2456 -3.0318 1.1930 C.3 1 noname -0.0038 13 C6 2.0029 0.6895 3.6713 C.3 1 noname 0.0254 14 C7 3.4219 0.0473 3.5800 C.3 1 noname 0.0927 15 C8 1.4714 -2.0566 0.8403 C.3 1 noname 0.0737 16 C9 -0.3965 -0.1359 2.6954 C.3 1 noname 0.0977 17 C10 -1.3149 -1.3883 2.8188 C.3 1 noname -0.0146 18 C11 -2.0796 -2.0646 0.4486 C.3 1 noname 0.0658 19 C12 -2.4051 -3.4344 -0.1910 C.3 1 noname 0.0140 20 C13 -2.0351 -3.7345 2.2195 C.3 1 noname -0.0154 21 C14 -2.8297 -4.3241 1.0209 C.3 1 noname 0.0680 22 C15 0.0452 -4.1053 0.0253 C.3 1 noname -0.0466 23 C16 -1.1399 -3.8915 -0.9519 C.3 1 noname -0.0448 24 C17 1.7758 1.0763 5.1614 C.3 1 noname -0.0544 25 C18 1.9632 2.0097 2.8095 C.3 1 noname -0.0544 26 C19 2.7976 -2.7646 0.3197 C.3 1 noname -0.0353 27 C20 -2.7373 -5.8664 0.8538 C.3 1 noname -0.0357 28 C21 -1.6678 2.0326 3.0590 C.2 1 noname 0.1400 29 C22 -2.5709 2.7657 3.9489 C.3 1 noname 0.0220 30 H1 2.1025 -0.1525 1.2405 H 1 noname 0.0391 31 H2 4.2947 -0.9904 1.9343 H 1 noname 0.0636 32 H3 0.6608 -3.5587 2.0642 H 1 noname 0.0339 33 H4 4.3089 0.6950 3.4748 H 1 noname 0.0637 34 H5 -0.4093 0.1693 1.6551 H 1 noname 0.0640 35 H6 -2.3493 -1.0284 2.8570 H 1 noname 0.0301 36 H7 -1.2093 -1.8487 3.8085 H 1 noname 0.0301 37 H8 -1.5400 -1.4043 -0.2304 H 1 noname 0.0610 38 H9 -3.2123 -3.3446 -0.9307 H 1 noname 0.0358 39 H10 -2.7593 -3.4659 2.9934 H 1 noname 0.0302 40 H11 -1.3627 -4.4509 2.7111 H 1 noname 0.0302 41 H12 -0.0016 -5.1039 0.4650 H 1 noname 0.0271 42 H13 0.8707 -4.2092 -0.6756 H 1 noname 0.0271 43 H14 -1.3295 -4.8233 -1.5035 H 1 noname 0.0271 44 H15 -0.8593 -3.1393 -1.7065 H 1 noname 0.0271 45 H16 2.4400 1.8960 5.4505 H 1 noname 0.0238 46 H17 0.7510 1.4000 5.3200 H 1 noname 0.0238 47 H18 2.7411 2.7065 3.1048 H 1 noname 0.0238 48 H19 2.1097 1.8592 1.7483 H 1 noname 0.0238 49 H20 1.0107 2.5349 2.9106 H 1 noname 0.0238 50 H21 1.9795 0.2412 5.8408 H 1 noname 0.0238 51 H22 3.1450 -3.4809 1.0620 H 1 noname 0.0260 52 H23 3.5914 -2.0507 0.0891 H 1 noname 0.0260 53 H24 2.7198 -3.3024 -0.6420 H 1 noname 0.0260 54 H25 0.5370 -1.2384 4.8651 H 1 noname 0.2110 55 H26 1.7026 -0.8477 -0.7249 H 1 noname 0.2108 56 H27 -1.6974 -6.1533 0.6977 H 1 noname 0.0260 57 H28 -3.1174 -6.3526 1.7523 H 1 noname 0.0260 58 H29 -3.3324 -6.1750 -0.0057 H 1 noname 0.0260 59 H30 -3.7537 -1.1788 -0.1256 H 1 noname 0.2104 60 H31 -4.7084 -4.3881 0.4009 H 1 noname 0.2108 61 H32 -2.6500 2.2394 4.9001 H 1 noname 0.0336 62 H33 -2.1780 3.7680 4.1199 H 1 noname 0.0336 63 H34 -3.5567 2.8354 3.4891 H 1 noname 0.0336 @BOND 1 11 1 1 2 14 1 1 3 9 2 1 4 2 54 1 5 15 3 1 6 3 55 1 7 16 4 1 8 4 28 1 9 18 5 1 10 5 59 1 11 21 6 1 12 6 60 1 13 7 28 2 14 8 9 1 15 8 11 1 16 8 15 1 17 8 30 1 18 9 13 1 19 9 16 1 20 10 12 1 21 10 17 1 22 10 18 1 23 10 20 1 24 11 14 1 25 11 31 1 26 12 15 1 27 12 22 1 28 12 32 1 29 13 14 1 30 13 24 1 31 13 25 1 32 14 33 1 33 15 26 1 34 16 17 1 35 16 34 1 36 17 35 1 37 17 36 1 38 18 19 1 39 18 37 1 40 19 21 1 41 19 23 1 42 19 38 1 43 20 21 1 44 20 39 1 45 20 40 1 46 21 27 1 47 22 23 1 48 22 41 1 49 22 42 1 50 23 43 1 51 23 44 1 52 24 45 1 53 24 46 1 54 24 50 1 55 25 47 1 56 25 48 1 57 25 49 1 58 26 51 1 59 26 52 1 60 26 53 1 61 27 56 1 62 27 57 1 63 27 58 1 64 28 29 1 65 29 61 1 66 29 62 1 67 29 63 1 @SUBSTRUCTURE 1 noname 1