@MOLECULE 57355543 55 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.1972 -0.7689 -1.0390 O.3 1 noname -0.3525 2 O2 0.6496 -0.3275 0.6304 O.3 1 noname -0.3525 3 C1 -0.0169 -0.0574 -1.6692 C.3 1 noname -0.0016 4 C2 1.1178 0.0679 -0.6505 C.3 1 noname 0.1573 5 C3 0.4875 0.3685 -3.0495 C.3 1 noname -0.0485 6 C4 -0.6471 0.2432 -4.0682 C.3 1 noname -0.0534 7 C5 4.4134 -1.5542 -0.5121 C.3 1 noname -0.0271 8 C6 5.5481 -1.4289 0.5066 C.3 1 noname -0.0449 9 C7 -0.9342 0.0834 2.3991 C.3 1 noname -0.0295 10 C8 3.2503 -0.6526 -0.0936 C.3 1 noname 0.0501 11 C9 -2.0973 0.9850 2.8177 C.3 1 noname -0.0511 12 C10 -0.4298 0.5093 1.0189 C.3 1 noname 0.0498 13 C11 -2.6017 0.5590 4.1979 C.3 1 noname -0.0535 14 C12 -0.1427 0.6692 -5.4484 C.3 1 noname -0.0561 15 C13 -3.7648 1.4607 4.6165 C.3 1 noname -0.0561 16 C14 6.7111 -2.3306 0.0880 C.3 1 noname -0.0627 17 C15 5.0436 -1.8549 1.8868 C.3 1 noname -0.0627 18 C16 -1.2774 0.5439 -6.4671 C.3 1 noname -0.0654 19 C17 -4.2692 1.0347 5.9967 C.3 1 noname -0.0654 20 H1 -0.8455 0.5849 -1.3710 H 1 noname 0.0318 21 H2 -0.3560 -1.0926 -1.7099 H 1 noname 0.0318 22 H3 1.4569 1.1030 -0.6099 H 1 noname 0.0921 23 H4 0.8266 1.4037 -3.0088 H 1 noname 0.0268 24 H5 1.3161 -0.2738 -3.3476 H 1 noname 0.0268 25 H6 -1.4757 0.8856 -3.7700 H 1 noname 0.0266 26 H7 -0.9862 -0.7919 -4.1088 H 1 noname 0.0266 27 H8 4.0743 -2.5894 -0.5528 H 1 noname 0.0292 28 H9 4.7728 -1.2508 -1.4954 H 1 noname 0.0292 29 H10 5.8872 -0.3938 0.5472 H 1 noname 0.0298 30 H11 -1.2733 -0.9517 2.3585 H 1 noname 0.0290 31 H12 -0.1259 0.1727 3.1249 H 1 noname 0.0290 32 H13 2.8910 -0.9561 0.8897 H 1 noname 0.0567 33 H14 3.5894 0.3825 -0.0529 H 1 noname 0.0567 34 H15 -2.9057 0.8957 2.0920 H 1 noname 0.0267 35 H16 -1.7582 2.0201 2.8583 H 1 noname 0.0267 36 H17 -1.2382 0.4201 0.2932 H 1 noname 0.0567 37 H18 -0.0907 1.5445 1.0596 H 1 noname 0.0567 38 H19 -2.9408 -0.4761 4.1573 H 1 noname 0.0266 39 H20 -1.7934 0.6483 4.9237 H 1 noname 0.0266 40 H21 0.1964 1.7043 -5.4077 H 1 noname 0.0264 41 H22 0.6859 0.0269 -5.7466 H 1 noname 0.0264 42 H23 -4.5732 1.3714 3.8908 H 1 noname 0.0264 43 H24 -3.4257 2.4958 4.6571 H 1 noname 0.0264 44 H25 7.5195 -2.2413 0.8137 H 1 noname 0.0233 45 H26 6.3720 -3.3657 0.0474 H 1 noname 0.0233 46 H27 7.0705 -2.0271 -0.8953 H 1 noname 0.0233 47 H28 5.8520 -1.7656 2.6125 H 1 noname 0.0233 48 H29 4.2150 -1.2126 2.1850 H 1 noname 0.0233 49 H30 4.7045 -2.8900 1.8462 H 1 noname 0.0233 50 H31 -0.9180 0.8473 -7.4504 H 1 noname 0.0230 51 H32 -2.1060 1.1862 -6.1689 H 1 noname 0.0230 52 H33 -1.6165 -0.4912 -6.5077 H 1 noname 0.0230 53 H34 -5.0978 1.6770 6.2949 H 1 noname 0.0230 54 H35 -4.6083 -0.0004 5.9561 H 1 noname 0.0230 55 H36 -3.4609 1.1240 6.7225 H 1 noname 0.0230 @BOND 1 1 4 1 2 1 10 1 3 2 4 1 4 2 12 1 5 3 4 1 6 3 5 1 7 3 20 1 8 3 21 1 9 4 22 1 10 5 6 1 11 5 23 1 12 5 24 1 13 6 14 1 14 6 25 1 15 6 26 1 16 7 8 1 17 7 10 1 18 7 27 1 19 7 28 1 20 8 16 1 21 8 17 1 22 8 29 1 23 9 11 1 24 9 12 1 25 9 30 1 26 9 31 1 27 10 32 1 28 10 33 1 29 11 13 1 30 11 34 1 31 11 35 1 32 12 36 1 33 12 37 1 34 13 15 1 35 13 38 1 36 13 39 1 37 14 18 1 38 14 40 1 39 14 41 1 40 15 19 1 41 15 42 1 42 15 43 1 43 16 44 1 44 16 45 1 45 16 46 1 46 17 47 1 47 17 48 1 48 17 49 1 49 18 50 1 50 18 51 1 51 18 52 1 52 19 53 1 53 19 54 1 54 19 55 1 @SUBSTRUCTURE 1 noname 1