@MOLECULE 71587180 73 72 1 SMALL USER_CHARGES @ATOM 1 O1 3.4833 -4.3928 -2.4334 O.3 1 noname -0.2051 2 O2 3.8917 -2.1861 -2.6240 O.2 1 noname -0.2540 3 O3 6.2084 -6.4819 -1.2034 O.3 1 noname -0.2021 4 O4 4.0614 -8.2992 -1.0848 O.3 1 noname -0.2060 5 O5 8.4335 -6.7762 -1.3900 O.2 1 noname -0.2548 6 O6 3.3849 -10.3627 -0.4874 O.2 1 noname -0.2552 7 C1 -0.2802 0.5157 -2.7909 C.3 1 noname -0.0533 8 C2 -1.7781 0.8272 -2.7956 C.3 1 noname -0.0530 9 C3 -0.0738 -0.9952 -2.6673 C.3 1 noname -0.0528 10 C4 -1.9845 2.3382 -2.9192 C.3 1 noname -0.0498 11 C5 1.4241 -1.3067 -2.6625 C.3 1 noname -0.0439 12 C6 -3.4824 2.6496 -2.9240 C.3 1 noname -0.0350 13 C7 1.6305 -2.8177 -2.5389 C.3 1 noname 0.0337 14 C8 -3.6753 4.0618 -3.0395 C.2 1 noname -0.0870 15 C9 3.0599 -3.1149 -2.5344 C.2 1 noname 0.1407 16 C10 -8.3783 0.9771 -1.5787 C.3 1 noname -0.0498 17 C11 -8.8226 -0.1711 -2.4870 C.3 1 noname -0.0532 18 C12 -8.3302 2.2762 -2.3855 C.3 1 noname -0.0350 19 C13 -4.9062 4.5651 -3.0641 C.2 1 noname -0.0859 20 C14 -8.8707 -1.4703 -1.6803 C.3 1 noname -0.0561 21 C15 -6.0367 3.6940 -2.9751 C.3 1 noname -0.0169 22 C16 4.7259 -4.6819 -1.8098 C.3 1 noname 0.0856 23 C17 4.9658 -6.1928 -1.8270 C.3 1 noname 0.1151 24 C18 -7.9149 3.3494 -1.5365 C.2 1 noname -0.0870 25 C19 -6.8097 4.0326 -1.8207 C.2 1 noname -0.0859 26 C20 3.8387 -6.8969 -1.0689 C.3 1 noname 0.0856 27 C21 -9.3150 -2.6185 -2.5886 C.3 1 noname -0.0654 28 C22 7.3397 -6.5217 -1.9389 C.2 1 noname 0.1405 29 C23 3.1889 -9.1282 -0.4733 C.2 1 noname 0.1390 30 C24 7.2856 -6.2675 -3.3756 C.3 1 noname 0.0220 31 C25 2.0163 -8.5830 0.2044 C.3 1 noname 0.0220 32 H1 0.1925 1.0173 -1.9464 H 1 noname 0.0266 33 H2 0.1673 0.8688 -3.7200 H 1 noname 0.0266 34 H3 -2.2256 0.4741 -1.8665 H 1 noname 0.0267 35 H4 -2.2508 0.3257 -3.6401 H 1 noname 0.0267 36 H5 -0.5213 -1.3483 -1.7382 H 1 noname 0.0267 37 H6 -0.5465 -1.4968 -3.5118 H 1 noname 0.0267 38 H7 -1.5118 2.8397 -2.0747 H 1 noname 0.0270 39 H8 -1.5370 2.6912 -3.8483 H 1 noname 0.0270 40 H9 1.8968 -0.8052 -1.8180 H 1 noname 0.0272 41 H10 1.8716 -0.9537 -3.5916 H 1 noname 0.0272 42 H11 -3.9299 2.2966 -1.9949 H 1 noname 0.0309 43 H12 -3.9551 2.1481 -3.7685 H 1 noname 0.0309 44 H13 1.1830 -3.1707 -1.6099 H 1 noname 0.0372 45 H14 1.1578 -3.3192 -3.3834 H 1 noname 0.0372 46 H15 -2.8926 4.6649 -3.1011 H 1 noname 0.0572 47 H16 -9.0865 1.0855 -0.7573 H 1 noname 0.0270 48 H17 -7.3877 0.7612 -1.1783 H 1 noname 0.0270 49 H18 -9.8131 0.0448 -2.8874 H 1 noname 0.0266 50 H19 -8.1144 -0.2795 -3.3085 H 1 noname 0.0266 51 H20 -9.3207 2.4922 -2.7859 H 1 noname 0.0309 52 H21 -7.6219 2.1678 -3.2069 H 1 noname 0.0309 53 H22 -5.0397 5.5428 -3.1440 H 1 noname 0.0575 54 H23 -9.5789 -1.3618 -0.8589 H 1 noname 0.0264 55 H24 -7.8801 -1.6862 -1.2799 H 1 noname 0.0264 56 H25 -6.6511 3.8036 -3.8687 H 1 noname 0.0353 57 H26 -5.6948 2.6622 -2.8936 H 1 noname 0.0353 58 H27 4.7057 -4.3289 -0.7787 H 1 noname 0.0601 59 H28 5.5289 -4.1803 -2.3499 H 1 noname 0.0601 60 H29 4.9860 -6.5458 -2.8581 H 1 noname 0.0659 61 H30 -8.4500 3.5839 -0.7373 H 1 noname 0.0572 62 H31 -6.5222 4.7756 -1.2329 H 1 noname 0.0575 63 H32 2.8849 -6.6750 -1.5476 H 1 noname 0.0601 64 H33 3.8185 -6.5439 -0.0378 H 1 noname 0.0601 65 H34 -9.3493 -3.5440 -2.0139 H 1 noname 0.0230 66 H35 -10.3055 -2.4026 -2.9890 H 1 noname 0.0230 67 H36 -8.6068 -2.7269 -3.4100 H 1 noname 0.0230 68 H37 7.6531 -7.1416 -3.9133 H 1 noname 0.0336 69 H38 6.2558 -6.0660 -3.6704 H 1 noname 0.0336 70 H39 7.9077 -5.4053 -3.6157 H 1 noname 0.0336 71 H40 1.1125 -8.9879 -0.2507 H 1 noname 0.0336 72 H41 2.0149 -7.4970 0.1110 H 1 noname 0.0336 73 H42 2.0461 -8.8569 1.2590 H 1 noname 0.0336 @BOND 1 1 15 1 2 1 22 1 3 2 15 2 4 3 23 1 5 3 28 1 6 4 26 1 7 4 29 1 8 5 28 2 9 6 29 2 10 7 8 1 11 7 9 1 12 7 32 1 13 7 33 1 14 8 10 1 15 8 34 1 16 8 35 1 17 9 11 1 18 9 36 1 19 9 37 1 20 10 12 1 21 10 38 1 22 10 39 1 23 11 13 1 24 11 40 1 25 11 41 1 26 12 14 1 27 12 42 1 28 12 43 1 29 13 15 1 30 13 44 1 31 13 45 1 32 14 19 2 33 14 46 1 34 16 17 1 35 16 18 1 36 16 47 1 37 16 48 1 38 17 20 1 39 17 49 1 40 17 50 1 41 18 24 1 42 18 51 1 43 18 52 1 44 19 21 1 45 19 53 1 46 20 27 1 47 20 54 1 48 20 55 1 49 21 25 1 50 21 56 1 51 21 57 1 52 22 23 1 53 22 58 1 54 22 59 1 55 23 26 1 56 23 60 1 57 24 25 2 58 24 61 1 59 25 62 1 60 26 63 1 61 26 64 1 62 27 65 1 63 27 66 1 64 27 67 1 65 28 30 1 66 29 31 1 67 30 68 1 68 30 69 1 69 30 70 1 70 31 71 1 71 31 72 1 72 31 73 1 @SUBSTRUCTURE 1 noname 1