@MOLECULE 67597876 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 2.3103 -1.5443 0.7519 O.3 1 noname -0.2569 2 O2 2.7321 -2.7079 -1.7470 O.3 1 noname -0.1861 3 O3 1.8380 -7.0162 0.0501 O.3 1 noname -0.2772 4 O4 2.7576 -1.1369 -3.9918 O.3 1 noname -0.2662 5 C1 1.4500 -0.8965 1.7425 C.3 1 noname 0.0879 6 C2 2.1676 -2.9268 0.5474 C.2 1 noname 0.0260 7 C3 1.3406 -1.7473 2.9391 C.2 1 noname -0.0483 8 C4 1.8990 -3.7535 1.6629 C.2 1 noname 0.0051 9 C5 0.0591 -0.6767 1.1442 C.3 1 noname -0.0319 10 C6 1.9176 0.5145 2.1046 C.3 1 noname -0.0319 11 C7 1.5693 -3.0810 2.8455 C.2 1 noname -0.0297 12 C8 2.4757 -3.4971 -0.6822 C.2 1 noname 0.0420 13 C9 1.6294 -5.1045 1.4778 C.2 1 noname -0.0213 14 C10 2.5199 -4.8800 -0.8154 C.2 1 noname 0.0101 15 C11 1.9923 -5.6882 0.2372 C.2 1 noname 0.0005 16 C12 1.5819 -2.4549 -2.4070 C.2 1 noname 0.0293 17 C13 -0.7867 -1.9339 -3.7659 C.2 1 noname -0.0501 18 C14 1.5948 -1.6579 -3.5457 C.2 1 noname 0.0346 19 C15 -2.0306 -1.6603 -4.4796 C.3 1 noname -0.0094 20 C16 0.3847 -2.9913 -1.9476 C.2 1 noname -0.0134 21 C17 0.4105 -1.3974 -4.2252 C.2 1 noname -0.0153 22 C18 -0.7996 -2.7308 -2.6271 C.2 1 noname -0.0565 23 C19 -2.6340 -0.4772 -3.9494 C.2 1 noname -0.0809 24 C20 -3.7837 -0.0349 -4.4511 C.2 1 noname -0.0805 25 C21 0.5444 -7.2729 -0.4764 C.3 1 noname 0.0423 26 C22 -4.3871 1.1482 -3.9209 C.3 1 noname -0.0442 27 C23 -4.4164 -0.7426 -5.5206 C.3 1 noname -0.0442 28 C24 2.9694 0.1318 -3.3904 C.3 1 noname 0.0424 29 H1 1.1002 -1.3461 3.8117 H 1 noname 0.0606 30 H2 -0.5818 -0.1942 1.8821 H 1 noname 0.0263 31 H3 -0.3712 -1.6377 0.8622 H 1 noname 0.0263 32 H4 0.1393 -0.0416 0.2620 H 1 noname 0.0263 33 H5 1.2403 0.9435 2.8431 H 1 noname 0.0263 34 H6 1.9208 1.1370 1.2098 H 1 noname 0.0263 35 H7 2.9248 0.4684 2.5188 H 1 noname 0.0263 36 H8 1.4979 -3.6181 3.6741 H 1 noname 0.0627 37 H9 1.1851 -5.6581 2.2103 H 1 noname 0.0657 38 H10 2.9214 -5.3093 -1.6490 H 1 noname 0.0678 39 H11 -2.7124 -2.5019 -4.3573 H 1 noname 0.0359 40 H12 -1.8176 -1.5161 -5.5388 H 1 noname 0.0359 41 H13 0.3752 -3.5761 -1.1120 H 1 noname 0.0651 42 H14 0.4200 -0.8127 -5.0609 H 1 noname 0.0654 43 H15 -1.6782 -3.1244 -2.2901 H 1 noname 0.0626 44 H16 -2.1960 0.0127 -3.2090 H 1 noname 0.0578 45 H17 0.4198 -8.3452 -0.6274 H 1 noname 0.0535 46 H18 -0.2104 -6.9144 0.2235 H 1 noname 0.0535 47 H19 0.4308 -6.7561 -1.4293 H 1 noname 0.0535 48 H20 -5.4061 -1.0712 -5.2035 H 1 noname 0.0276 49 H21 -4.5114 -0.0854 -6.3850 H 1 noname 0.0276 50 H22 -3.8139 -1.6105 -5.7885 H 1 noname 0.0276 51 H23 -5.3755 0.9077 -3.5292 H 1 noname 0.0276 52 H24 -4.4807 1.8935 -4.7107 H 1 noname 0.0276 53 H25 -3.7650 1.5451 -3.1187 H 1 noname 0.0276 54 H26 3.9082 0.5525 -3.7506 H 1 noname 0.0535 55 H27 2.1483 0.7994 -3.6516 H 1 noname 0.0535 56 H28 3.0143 0.0176 -2.3073 H 1 noname 0.0535 @BOND 1 1 5 1 2 1 6 1 3 2 12 1 4 2 16 1 5 3 15 1 6 3 25 1 7 4 18 1 8 4 28 1 9 5 7 1 10 5 9 1 11 5 10 1 12 6 8 2 13 6 12 1 14 7 11 2 15 7 29 1 16 8 11 1 17 8 13 1 18 9 30 1 19 9 31 1 20 9 32 1 21 10 33 1 22 10 34 1 23 10 35 1 24 11 36 1 25 12 14 2 26 13 15 2 27 13 37 1 28 14 15 1 29 14 38 1 30 16 18 2 31 16 20 1 32 17 19 1 33 17 21 2 34 17 22 1 35 18 21 1 36 19 23 1 37 19 39 1 38 19 40 1 39 20 22 2 40 20 41 1 41 21 42 1 42 22 43 1 43 23 24 2 44 23 44 1 45 24 26 1 46 24 27 1 47 25 45 1 48 25 46 1 49 25 47 1 50 26 51 1 51 26 52 1 52 26 53 1 53 27 48 1 54 27 49 1 55 27 50 1 56 28 54 1 57 28 55 1 58 28 56 1 @SUBSTRUCTURE 1 noname 1