@MOLECULE 91618010 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 -5.1182 -0.2583 2.2541 O.3 1 noname -0.3889 2 O2 -5.1865 -5.2462 0.4451 O.3 1 noname -0.3891 3 O3 -1.8131 -8.2178 1.6481 O.3 1 noname -0.2055 4 O4 -2.8695 4.7657 1.5200 O.3 1 noname -0.2063 5 O5 -4.6474 5.6371 2.9292 O.2 1 noname -0.2604 6 O6 -0.6041 -10.0877 1.9864 O.2 1 noname -0.2551 7 C1 -3.8031 -0.7910 2.0253 C.3 1 noname 0.0739 8 C2 -3.9147 -2.2943 1.5576 C.3 1 noname -0.0083 9 C3 -2.5402 -2.9300 1.0880 C.3 1 noname -0.0276 10 C4 -3.0373 0.1173 0.9920 C.3 1 noname 0.0033 11 C5 -2.7450 -4.4092 0.4811 C.3 1 noname -0.0003 12 C6 -3.9607 -5.2112 1.1931 C.3 1 noname 0.0730 13 C7 -1.6869 -2.0063 0.1531 C.3 1 noname -0.0488 14 C8 -1.6816 -0.5201 0.5001 C.3 1 noname -0.0442 15 C9 -2.6718 1.3554 1.9112 C.3 1 noname -0.0092 16 C10 -4.7068 -3.1596 2.5896 C.3 1 noname -0.0446 17 C11 -3.0800 -0.6037 3.3817 C.3 1 noname -0.0227 18 C12 -4.3841 -4.6624 2.5787 C.3 1 noname -0.0231 19 C13 -2.4941 0.8018 3.3395 C.3 1 noname -0.0432 20 C14 -1.3535 -5.1412 0.5341 C.3 1 noname -0.0423 21 C15 -3.6620 -6.7079 1.4914 C.3 1 noname 0.0035 22 C16 -3.8341 0.3761 -0.3273 C.3 1 noname -0.0563 23 C17 -2.9688 -4.4529 -1.0702 C.3 1 noname -0.0566 24 C18 -1.1491 -5.9192 1.8531 C.3 1 noname -0.0253 25 C19 -2.2645 -6.9636 2.1294 C.3 1 noname 0.0701 26 C20 -3.2995 2.6911 1.8756 C.2 1 noname 0.0000 27 C21 -3.1042 3.5814 0.7810 C.3 1 noname 0.0786 28 C22 -3.8322 3.3582 2.9076 C.2 1 noname 0.0640 29 C23 -3.8988 4.7248 2.5170 C.2 1 noname 0.0973 30 C24 -1.0023 -8.9815 2.4109 C.2 1 noname 0.1393 31 C25 -0.5904 -8.5153 3.7318 C.3 1 noname 0.0220 32 H1 -4.5642 -2.2695 0.6821 H 1 noname 0.0335 33 H2 -1.9364 -3.0042 2.0050 H 1 noname 0.0313 34 H3 -2.0097 -2.1371 -0.8798 H 1 noname 0.0270 35 H4 -0.6589 -2.3686 0.1451 H 1 noname 0.0270 36 H5 -0.8995 -0.3208 1.2327 H 1 noname 0.0273 37 H6 -1.3424 0.0334 -0.3755 H 1 noname 0.0273 38 H7 -1.6486 1.6545 1.7005 H 1 noname 0.0356 39 H8 -5.7767 -3.0166 2.4383 H 1 noname 0.0271 40 H9 -4.4691 -2.8134 3.5955 H 1 noname 0.0271 41 H10 -3.8054 -0.6708 4.1925 H 1 noname 0.0296 42 H11 -2.2662 -1.3254 3.4526 H 1 noname 0.0296 43 H12 -5.2457 -5.2217 2.9432 H 1 noname 0.0296 44 H13 -3.5211 -4.7914 3.2319 H 1 noname 0.0296 45 H14 -3.0273 1.4390 4.0451 H 1 noname 0.0274 46 H15 -1.4488 0.8117 3.6480 H 1 noname 0.0274 47 H16 -1.2715 -5.8274 -0.3089 H 1 noname 0.0274 48 H17 -0.5565 -4.4095 0.4017 H 1 noname 0.0274 49 H18 -4.4379 -7.1104 2.1426 H 1 noname 0.0323 50 H19 -3.6514 -7.2132 0.5256 H 1 noname 0.0323 51 H20 -3.2439 1.0090 -0.9901 H 1 noname 0.0237 52 H21 -4.7747 0.8741 -0.0920 H 1 noname 0.0237 53 H22 -4.0395 -0.5741 -0.8201 H 1 noname 0.0237 54 H23 -3.0970 -5.4871 -1.3897 H 1 noname 0.0237 55 H24 -3.8608 -3.8807 -1.3249 H 1 noname 0.0237 56 H25 -2.1041 -4.0215 -1.5743 H 1 noname 0.0237 57 H26 -1.0952 -5.2166 2.6847 H 1 noname 0.0293 58 H27 -0.1848 -6.4271 1.8371 H 1 noname 0.0293 59 H28 -2.3929 -7.0375 3.2113 H 1 noname 0.0610 60 H29 -5.6378 -0.3035 1.4244 H 1 noname 0.2108 61 H30 -5.5041 -4.3313 0.2954 H 1 noname 0.2108 62 H31 -4.0349 3.6801 0.2224 H 1 noname 0.0621 63 H32 -2.3217 3.2785 0.0853 H 1 noname 0.0621 64 H33 -4.1228 2.9752 3.7730 H 1 noname 0.0687 65 H34 -0.9266 -9.2242 4.4884 H 1 noname 0.0336 66 H35 -1.0333 -7.5386 3.9267 H 1 noname 0.0336 67 H36 0.4961 -8.4350 3.7663 H 1 noname 0.0336 @BOND 1 7 1 1 2 1 60 1 3 12 2 1 4 2 61 1 5 25 3 1 6 3 30 1 7 4 27 1 8 4 29 1 9 5 29 2 10 6 30 2 11 7 8 1 12 7 10 1 13 7 17 1 14 8 9 1 15 8 16 1 16 8 32 1 17 9 11 1 18 9 13 1 19 9 33 1 20 10 14 1 21 10 15 1 22 10 22 1 23 11 12 1 24 11 20 1 25 11 23 1 26 12 18 1 27 12 21 1 28 13 14 1 29 13 34 1 30 13 35 1 31 14 36 1 32 14 37 1 33 15 19 1 34 15 26 1 35 15 38 1 36 16 18 1 37 16 39 1 38 16 40 1 39 17 19 1 40 17 41 1 41 17 42 1 42 18 43 1 43 18 44 1 44 19 45 1 45 19 46 1 46 20 24 1 47 20 47 1 48 20 48 1 49 21 25 1 50 21 49 1 51 21 50 1 52 22 51 1 53 22 52 1 54 22 53 1 55 23 54 1 56 23 55 1 57 23 56 1 58 24 25 1 59 24 57 1 60 24 58 1 61 25 59 1 62 26 27 1 63 26 28 2 64 27 62 1 65 27 63 1 66 28 29 1 67 28 64 1 68 30 31 1 69 31 65 1 70 31 66 1 71 31 67 1 @SUBSTRUCTURE 1 noname 1