@MOLECULE 76968245 55 56 1 SMALL USER_CHARGES @ATOM 1 O1 4.3033 1.5685 0.6514 O.2 1 noname -0.2883 2 O2 3.4498 -0.8200 1.1854 O.3 1 noname -0.2138 3 O3 2.9853 -1.5641 3.2152 O.2 1 noname -0.2493 4 O4 5.9320 4.4681 0.4810 O.3 1 noname -0.2046 5 O5 4.6335 4.5262 2.3704 O.2 1 noname -0.2481 6 N1 3.6054 1.7087 2.7747 N.3 1 noname -0.0531 7 N2 2.3030 4.2841 0.8571 N.3 1 noname -0.2949 8 C1 3.3885 1.4891 5.1662 C.3 1 noname -0.0232 9 C2 3.3604 2.4954 3.9968 C.3 1 noname 0.0209 10 C3 4.4137 0.4481 4.6640 C.3 1 noname -0.0231 11 C4 4.2988 0.4684 3.1156 C.3 1 noname 0.1034 12 C5 1.9869 0.8934 5.5244 C.3 1 noname -0.0488 13 C6 2.1452 3.4590 4.1437 C.3 1 noname -0.0367 14 C7 0.8888 1.2138 4.4715 C.3 1 noname -0.0529 15 C8 0.7840 2.7170 4.1025 C.3 1 noname -0.0518 16 C9 3.3921 2.0159 1.4014 C.2 1 noname 0.0551 17 C10 3.5607 -0.6924 2.5283 C.2 1 noname 0.1441 18 C11 2.2572 2.7999 0.7456 C.3 1 noname 0.0794 19 C12 1.9101 2.4967 -0.7402 C.3 1 noname -0.0412 20 C13 3.5044 5.0283 0.4071 C.3 1 noname 0.0945 21 C14 3.3208 6.5433 0.7009 C.3 1 noname -0.0284 22 C15 4.7319 4.6563 1.1286 C.2 1 noname 0.1480 23 C16 2.1070 7.1309 -0.0198 C.3 1 noname -0.0541 24 C17 2.0541 8.6266 0.2639 C.3 1 noname -0.0653 25 C18 7.1879 4.4043 1.1729 C.3 1 noname 0.0454 26 H1 3.7987 2.0034 6.0609 H 1 noname 0.0319 27 H2 4.2475 3.0881 4.2453 H 1 noname 0.0475 28 H3 4.2536 -0.5370 5.0899 H 1 noname 0.0291 29 H4 5.4155 0.7407 4.9828 H 1 noname 0.0291 30 H5 5.3195 0.4844 2.7060 H 1 noname 0.0580 31 H6 1.6893 1.2843 6.5019 H 1 noname 0.0270 32 H7 2.0276 -0.1920 5.6084 H 1 noname 0.0270 33 H8 2.1691 4.2322 3.4022 H 1 noname 0.0283 34 H9 2.2318 3.9842 5.0880 H 1 noname 0.0283 35 H10 -0.0729 0.8573 4.8578 H 1 noname 0.0267 36 H11 1.1073 0.6337 3.5622 H 1 noname 0.0267 37 H12 0.0909 3.2219 4.7751 H 1 noname 0.0267 38 H13 0.3230 2.7804 3.1176 H 1 noname 0.0267 39 H14 1.3401 2.4611 1.2138 H 1 noname 0.0559 40 H15 2.0320 4.6387 1.7608 H 1 noname 0.1237 41 H16 1.8611 1.4181 -0.8891 H 1 noname 0.0251 42 H17 0.9458 2.9416 -0.9861 H 1 noname 0.0251 43 H18 2.6800 2.9182 -1.3865 H 1 noname 0.0251 44 H19 2.9228 -1.5374 0.7895 H 1 noname 0.2213 45 H20 3.6487 4.8854 -0.6701 H 1 noname 0.0574 46 H21 3.2141 6.6948 1.7750 H 1 noname 0.0288 47 H22 4.2046 7.0971 0.3842 H 1 noname 0.0288 48 H23 1.1987 6.6579 0.3536 H 1 noname 0.0264 49 H24 2.2018 6.9705 -1.0937 H 1 noname 0.0264 50 H25 1.1932 9.0624 -0.2432 H 1 noname 0.0230 51 H26 1.9642 8.7898 1.3378 H 1 noname 0.0230 52 H27 2.9670 9.0980 -0.1001 H 1 noname 0.0230 53 H28 7.6569 3.4382 0.9863 H 1 noname 0.0536 54 H29 7.0197 4.5259 2.2430 H 1 noname 0.0536 55 H30 7.8408 5.2003 0.8150 H 1 noname 0.0536 @BOND 1 1 16 2 2 2 17 1 3 2 44 1 4 3 17 2 5 4 22 1 6 4 25 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 16 1 11 18 7 1 12 20 7 1 13 7 40 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 26 1 18 9 13 1 19 9 27 1 20 10 11 1 21 10 28 1 22 10 29 1 23 11 17 1 24 11 30 1 25 12 14 1 26 12 31 1 27 12 32 1 28 13 15 1 29 13 33 1 30 13 34 1 31 14 15 1 32 14 35 1 33 14 36 1 34 15 37 1 35 15 38 1 36 16 18 1 37 18 19 1 38 18 39 1 39 19 41 1 40 19 42 1 41 19 43 1 42 20 21 1 43 20 22 1 44 20 45 1 45 21 23 1 46 21 46 1 47 21 47 1 48 23 24 1 49 23 48 1 50 23 49 1 51 24 50 1 52 24 51 1 53 24 52 1 54 25 53 1 55 25 54 1 56 25 55 1 @SUBSTRUCTURE 1 noname 1