@MOLECULE DB01637 63 62 1 SMALL USER_CHARGES @ATOM 1 O1 -5.4585 -3.2827 -7.1862 O.3 1 noname -0.3962 2 C1 -4.3561 -3.2310 -6.2927 C.3 1 noname 0.0434 3 C2 -3.0853 -2.8829 -7.0702 C.3 1 noname -0.0273 4 C3 -1.8974 -2.8272 -6.1075 C.3 1 noname -0.0421 5 C4 -2.1532 -1.7581 -5.0433 C.3 1 noname -0.0506 6 C5 -0.6266 -2.4791 -6.8851 C.3 1 noname -0.0624 7 C6 -0.9654 -1.7024 -4.0806 C.3 1 noname -0.0528 8 C7 -1.2211 -0.6333 -3.0164 C.3 1 noname -0.0507 9 C8 -0.0333 -0.5776 -2.0536 C.3 1 noname -0.0442 10 C9 -0.2890 0.4915 -0.9894 C.3 1 noname -0.0507 11 C10 1.2376 -0.2295 -2.8312 C.3 1 noname -0.0625 12 C11 -1.5599 0.1434 -0.2119 C.3 1 noname -0.0528 13 C12 -1.8156 1.2125 0.8523 C.3 1 noname -0.0507 14 C13 -3.0865 0.8644 1.6299 C.3 1 noname -0.0442 15 C14 -4.2743 0.8087 0.6671 C.3 1 noname -0.0507 16 C15 -3.3422 1.9335 2.6941 C.3 1 noname -0.0625 17 C16 -5.5451 0.4606 1.4447 C.3 1 noname -0.0528 18 C17 -6.7330 0.4049 0.4820 C.3 1 noname -0.0509 19 C18 -8.0038 0.0567 1.2596 C.3 1 noname -0.0471 20 C19 -9.1916 0.0011 0.2968 C.3 1 noname -0.0628 21 C20 -8.2596 1.1259 2.3237 C.3 1 noname -0.0628 22 H1 -6.2759 -3.3210 -6.6841 H 1 noname 0.2100 23 H2 -4.5718 -2.4074 -5.6121 H 1 noname 0.0563 24 H3 -4.2481 -4.2441 -5.9053 H 1 noname 0.0563 25 H4 -2.8978 -3.7110 -7.7537 H 1 noname 0.0292 26 H5 -3.2215 -1.8743 -7.4605 H 1 noname 0.0292 27 H6 -1.7744 -3.7972 -5.6258 H 1 noname 0.0300 28 H7 -2.1836 -0.7995 -5.5613 H 1 noname 0.0269 29 H8 -3.0134 -2.0914 -4.4628 H 1 noname 0.0269 30 H9 0.1789 -2.2584 -6.1847 H 1 noname 0.0233 31 H10 -0.3415 -3.3238 -7.5123 H 1 noname 0.0233 32 H11 -0.8118 -1.6071 -7.5123 H 1 noname 0.0233 33 H12 -0.9349 -2.6610 -3.5626 H 1 noname 0.0267 34 H13 -0.1051 -1.3691 -4.6611 H 1 noname 0.0267 35 H14 -1.2515 0.3253 -3.5343 H 1 noname 0.0269 36 H15 -2.0813 -0.9666 -2.4358 H 1 noname 0.0269 37 H16 0.0897 -1.5476 -1.5719 H 1 noname 0.0300 38 H17 0.5381 0.4353 -0.2818 H 1 noname 0.0269 39 H18 -0.4899 1.4221 -1.5202 H 1 noname 0.0269 40 H19 2.0431 -0.0088 -2.1308 H 1 noname 0.0233 41 H20 1.5226 -1.0742 -3.4584 H 1 noname 0.0233 42 H21 1.0524 0.6425 -3.4584 H 1 noname 0.0233 43 H22 -2.3871 0.1996 -0.9195 H 1 noname 0.0267 44 H23 -1.3590 -0.7872 0.3189 H 1 noname 0.0267 45 H24 -0.9884 1.1563 1.5599 H 1 noname 0.0269 46 H25 -2.0165 2.1431 0.3215 H 1 noname 0.0269 47 H26 -2.9634 -0.1056 2.1116 H 1 noname 0.0300 48 H27 -4.4105 1.8173 0.2769 H 1 noname 0.0269 49 H28 -4.0868 -0.0195 -0.0163 H 1 noname 0.0269 50 H29 -3.2367 1.4922 3.6852 H 1 noname 0.0233 51 H30 -2.6205 2.7420 2.5776 H 1 noname 0.0233 52 H31 -4.3517 2.3279 2.5776 H 1 noname 0.0233 53 H32 -5.4089 -0.5480 1.8350 H 1 noname 0.0267 54 H33 -5.7326 1.2887 2.1282 H 1 noname 0.0267 55 H34 -6.8692 1.4134 0.0917 H 1 noname 0.0269 56 H35 -6.5455 -0.4233 -0.2015 H 1 noname 0.0269 57 H36 -7.8808 -0.9133 1.7413 H 1 noname 0.0297 58 H37 -10.1196 -0.0424 0.8669 H 1 noname 0.0233 59 H38 -9.1924 0.8920 -0.3312 H 1 noname 0.0233 60 H39 -9.1091 -0.8860 -0.3312 H 1 noname 0.0233 61 H40 -8.1540 0.6846 3.3148 H 1 noname 0.0233 62 H41 -7.5379 1.9344 2.2073 H 1 noname 0.0233 63 H42 -9.2690 1.5203 2.2073 H 1 noname 0.0233 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 10 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 14 16 1 16 15 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 19 21 1 21 1 22 1 22 2 23 1 23 2 24 1 24 3 25 1 25 3 26 1 26 4 27 1 27 5 28 1 28 5 29 1 29 6 30 1 30 6 31 1 31 6 32 1 32 7 33 1 33 7 34 1 34 8 35 1 35 8 36 1 36 9 37 1 37 10 38 1 38 10 39 1 39 11 40 1 40 11 41 1 41 11 42 1 42 12 43 1 43 12 44 1 44 13 45 1 45 13 46 1 46 14 47 1 47 15 48 1 48 15 49 1 49 16 50 1 50 16 51 1 51 16 52 1 52 17 53 1 53 17 54 1 54 18 55 1 55 18 56 1 56 19 57 1 57 20 58 1 58 20 59 1 59 20 60 1 60 21 61 1 61 21 62 1 62 21 63 1 @SUBSTRUCTURE 1 noname 1