@MOLECULE 76971361 48 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1661 2.0403 0.4302 O.2 1 noname -0.2961 2 O2 -0.0312 4.2640 -2.0335 O.3 1 noname -0.2138 3 O3 2.1366 4.7870 -1.7175 O.2 1 noname -0.2494 4 O4 4.2991 1.8534 3.3737 O.3 1 noname -0.2189 5 O5 4.8837 3.2576 1.7128 O.2 1 noname -0.2559 6 N1 0.8772 1.9897 -0.4946 N.3 1 noname -0.0713 7 C1 2.5153 -2.7206 -0.5726 C.3 1 noname -0.0533 8 C2 2.5370 -4.2366 -0.3672 C.3 1 noname -0.0533 9 C3 1.1935 -2.1541 -0.0502 C.3 1 noname -0.0528 10 C4 3.8588 -4.8031 -0.8895 C.3 1 noname -0.0533 11 C5 1.1718 -0.6381 -0.2556 C.3 1 noname -0.0450 12 C6 3.8805 -6.3191 -0.6841 C.3 1 noname -0.0535 13 C7 -0.1500 -0.0715 0.2667 C.3 1 noname 0.0212 14 C8 5.2023 -6.8857 -1.2064 C.3 1 noname -0.0561 15 C9 1.1850 3.3212 -0.1474 C.3 1 noname 0.1004 16 C10 -0.1708 1.3751 0.0707 C.2 1 noname 0.0407 17 C11 2.5943 3.3810 0.4452 C.3 1 noname -0.0184 18 C12 5.2241 -8.4016 -1.0010 C.3 1 noname -0.0654 19 C13 2.6600 2.5001 1.6944 C.3 1 noname 0.0355 20 C14 1.1223 4.1619 -1.3395 C.2 1 noname 0.1440 21 C15 4.0049 2.5571 2.2599 C.2 1 noname 0.1348 22 H1 2.6121 -2.4965 -1.6349 H 1 noname 0.0266 23 H2 3.3446 -2.2683 -0.0288 H 1 noname 0.0266 24 H3 1.7077 -4.6889 -0.9110 H 1 noname 0.0266 25 H4 2.4402 -4.4607 0.6951 H 1 noname 0.0266 26 H5 0.3642 -2.6063 -0.5940 H 1 noname 0.0267 27 H6 1.0967 -2.3782 1.0121 H 1 noname 0.0267 28 H7 3.9556 -4.5790 -1.9518 H 1 noname 0.0266 29 H8 4.6881 -4.3509 -0.3457 H 1 noname 0.0266 30 H9 1.2686 -0.4139 -1.3179 H 1 noname 0.0271 31 H10 2.0011 -0.1858 0.2882 H 1 noname 0.0271 32 H11 3.0512 -6.7714 -1.2279 H 1 noname 0.0266 33 H12 3.7837 -6.5433 0.3782 H 1 noname 0.0266 34 H13 -0.9794 -0.5238 -0.2771 H 1 noname 0.0361 35 H14 -0.2468 -0.2957 1.3290 H 1 noname 0.0361 36 H15 5.2991 -6.6615 -2.2687 H 1 noname 0.0264 37 H16 6.0317 -6.4334 -0.6626 H 1 noname 0.0264 38 H17 0.4658 3.6803 0.5887 H 1 noname 0.0578 39 H18 2.8322 4.4103 0.7135 H 1 noname 0.0293 40 H19 3.3135 3.0219 -0.2909 H 1 noname 0.0293 41 H20 1.4241 1.5186 -1.1426 H 1 noname 0.1318 42 H21 6.1657 -8.8053 -1.3732 H 1 noname 0.0230 43 H22 4.3947 -8.8539 -1.5448 H 1 noname 0.0230 44 H23 5.1272 -8.6258 0.0613 H 1 noname 0.0230 45 H24 1.9408 2.8592 2.4305 H 1 noname 0.0373 46 H25 2.4221 1.4708 1.4261 H 1 noname 0.0373 47 H26 -0.0090 4.4267 -2.9996 H 1 noname 0.2213 48 H27 5.2100 1.5213 3.5172 H 1 noname 0.2213 @BOND 1 1 16 2 2 2 20 1 3 2 47 1 4 3 20 2 5 4 21 1 6 4 48 1 7 5 21 2 8 15 6 1 9 6 16 1 10 6 41 1 11 7 8 1 12 7 9 1 13 7 22 1 14 7 23 1 15 8 10 1 16 8 24 1 17 8 25 1 18 9 11 1 19 9 26 1 20 9 27 1 21 10 12 1 22 10 28 1 23 10 29 1 24 11 13 1 25 11 30 1 26 11 31 1 27 12 14 1 28 12 32 1 29 12 33 1 30 13 16 1 31 13 34 1 32 13 35 1 33 14 18 1 34 14 36 1 35 14 37 1 36 15 17 1 37 15 20 1 38 15 38 1 39 17 19 1 40 17 39 1 41 17 40 1 42 18 42 1 43 18 43 1 44 18 44 1 45 19 21 1 46 19 45 1 47 19 46 1 @SUBSTRUCTURE 1 noname 1