@MOLECULE 71748814 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 0.4995 -4.4619 2.8727 O.3 1 noname -0.3349 2 O2 -0.8841 -4.9267 1.0271 O.3 1 noname -0.3457 3 O3 0.7869 0.6021 4.1599 O.3 1 noname -0.3926 4 O4 -0.5929 2.1880 -0.4903 O.3 1 noname -0.3886 5 O5 -0.5140 -4.5069 5.4472 O.2 1 noname -0.2770 6 O6 -3.4103 -5.3927 3.5687 O.3 1 noname -0.3883 7 O7 4.7547 1.4953 -1.8655 O.2 1 noname -0.3031 8 C1 -0.4982 -2.2245 3.2664 C.3 1 noname 0.0122 9 C2 -0.5096 -1.8755 1.7395 C.3 1 noname -0.0267 10 C3 -0.2035 -0.3976 1.3408 C.3 1 noname -0.0286 11 C4 -0.7737 -3.8037 3.1644 C.3 1 noname 0.1634 12 C5 1.2893 -0.1635 1.8078 C.3 1 noname 0.0007 13 C6 -1.7240 -2.5949 1.1530 C.3 1 noname -0.0195 14 C7 -1.5769 -3.9754 1.8210 C.3 1 noname 0.0979 15 C8 0.8774 -1.7936 3.8569 C.3 1 noname -0.0177 16 C9 1.4172 -0.4074 3.3738 C.3 1 noname 0.0590 17 C10 2.0211 1.0951 1.1548 C.3 1 noname 0.0153 18 C11 -0.3933 -0.2021 -0.1890 C.3 1 noname -0.0195 19 C12 -1.5732 -1.4713 4.1236 C.3 1 noname -0.0560 20 C13 0.2343 1.0660 -0.7527 C.3 1 noname 0.0767 21 C14 1.6333 1.2080 -0.2988 C.2 1 noname -0.0105 22 C15 -1.2437 -4.5128 4.4292 C.2 1 noname 0.1763 23 C16 0.3618 -5.2315 1.6782 C.3 1 noname 0.1593 24 C17 1.6836 2.4275 1.8805 C.3 1 noname -0.0518 25 C18 3.4890 0.9359 1.3316 C.2 1 noname -0.0394 26 C19 1.5164 -4.9392 0.6986 C.3 1 noname -0.0018 27 C20 2.5818 1.3290 -1.2577 C.2 1 noname 0.0307 28 C21 -2.4984 -5.2917 4.6279 C.3 1 noname 0.1049 29 C22 4.3667 1.0337 0.3209 C.2 1 noname 0.0166 30 C23 3.9244 1.3020 -0.9549 C.2 1 noname 0.0661 31 C24 1.4155 -5.7180 -0.6278 C.3 1 noname -0.0513 32 C25 2.6030 -5.3572 -1.5226 C.3 1 noname -0.0652 33 H1 0.2840 -2.4296 1.2281 H 1 noname 0.0313 34 H2 -0.8941 0.2878 1.8370 H 1 noname 0.0311 35 H3 1.8653 -0.9979 1.3828 H 1 noname 0.0344 36 H4 -2.6365 -2.1153 1.5072 H 1 noname 0.0297 37 H5 -1.7367 -2.6282 0.0636 H 1 noname 0.0297 38 H6 -2.6187 -4.2808 1.8703 H 1 noname 0.0640 39 H7 0.8247 -1.8036 4.9456 H 1 noname 0.0300 40 H8 1.5952 -2.5297 3.4948 H 1 noname 0.0300 41 H9 2.4679 -0.4036 3.6605 H 1 noname 0.0603 42 H10 -1.4566 -0.2185 -0.4282 H 1 noname 0.0299 43 H11 0.1307 -1.0316 -0.6638 H 1 noname 0.0299 44 H12 -1.4870 -1.7783 5.1659 H 1 noname 0.0237 45 H13 -2.5690 -1.7157 3.7540 H 1 noname 0.0237 46 H14 -1.4109 -0.3962 4.0469 H 1 noname 0.0237 47 H15 0.1567 0.9077 -1.8278 H 1 noname 0.0648 48 H16 0.3695 -6.2881 1.9456 H 1 noname 0.0922 49 H17 2.2087 3.2494 1.3939 H 1 noname 0.0242 50 H18 0.6090 2.6045 1.8339 H 1 noname 0.0242 51 H19 1.9963 2.3629 2.9227 H 1 noname 0.0242 52 H20 3.8714 0.7282 2.2212 H 1 noname 0.0586 53 H21 0.9011 0.3945 5.1108 H 1 noname 0.2104 54 H22 1.5541 -3.8700 0.4901 H 1 noname 0.0318 55 H23 2.4684 -5.1801 1.1715 H 1 noname 0.0318 56 H24 2.3304 1.4027 -2.2167 H 1 noname 0.0664 57 H25 -3.0136 -4.9299 5.5177 H 1 noname 0.0647 58 H26 -2.1900 -6.2938 4.9261 H 1 noname 0.0647 59 H27 -0.1758 2.9947 -0.8587 H 1 noname 0.2108 60 H28 5.3376 0.9140 0.5000 H 1 noname 0.0660 61 H29 0.4864 -5.4553 -1.1336 H 1 noname 0.0265 62 H30 1.4274 -6.7884 -0.4224 H 1 noname 0.0265 63 H31 -4.1791 -5.9316 3.8498 H 1 noname 0.2106 64 H32 2.5317 -5.9079 -2.4605 H 1 noname 0.0230 65 H33 2.5912 -4.2868 -1.7279 H 1 noname 0.0230 66 H34 3.5321 -5.6199 -1.0167 H 1 noname 0.0230 @BOND 1 1 11 1 2 1 23 1 3 2 14 1 4 2 23 1 5 16 3 1 6 3 53 1 7 20 4 1 8 4 59 1 9 5 22 2 10 6 28 1 11 6 63 1 12 7 30 2 13 8 9 1 14 8 11 1 15 8 15 1 16 8 19 1 17 9 10 1 18 9 13 1 19 9 33 1 20 10 12 1 21 10 18 1 22 10 34 1 23 11 14 1 24 11 22 1 25 12 16 1 26 12 17 1 27 12 35 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 38 1 32 15 16 1 33 15 39 1 34 15 40 1 35 16 41 1 36 17 21 1 37 17 24 1 38 17 25 1 39 18 20 1 40 18 42 1 41 18 43 1 42 19 44 1 43 19 45 1 44 19 46 1 45 20 21 1 46 20 47 1 47 21 27 2 48 22 28 1 49 23 26 1 50 23 48 1 51 24 49 1 52 24 50 1 53 24 51 1 54 25 29 2 55 25 52 1 56 26 31 1 57 26 54 1 58 26 55 1 59 27 30 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 30 1 64 29 60 1 65 31 32 1 66 31 61 1 67 31 62 1 68 32 64 1 69 32 65 1 70 32 66 1 @SUBSTRUCTURE 1 noname 1