@MOLECULE 112500516 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.5626 1.3373 -1.5671 O.3 1 noname 0.0000 2 O2 0.7202 0.1719 2.8945 O.3 1 noname 0.0000 3 O3 3.8226 1.4062 -0.2518 O.3 1 noname 0.0000 4 N1 0.0381 0.0352 -0.9651 N.2 1 noname 0.0000 5 N2 0.3880 1.2007 -1.0957 N.2 1 noname 0.0000 6 N3 3.3205 -0.1265 -1.8486 N.2 1 noname 0.0000 7 N4 5.5459 0.7043 -1.5564 N.3 1 noname 0.0000 8 C1 -1.2516 -0.3619 -0.5589 C.3 1 noname 0.0000 9 C2 -1.3491 -0.5767 0.9827 C.3 1 noname 0.0000 10 C3 -0.3254 -1.5219 1.4985 C.2 1 noname 0.0000 11 C4 -2.4003 0.5740 -1.0338 C.3 1 noname 0.0000 12 C5 1.0454 -0.7192 -1.2628 C.2 1 noname 0.0000 13 C6 0.6694 -1.1070 2.4223 C.2 1 noname 0.0000 14 C7 -0.3088 -2.8526 1.0108 C.2 1 noname 0.0000 15 C8 2.0336 0.0879 -1.6078 C.2 1 noname 0.0000 16 C9 1.6475 -2.0239 2.8491 C.2 1 noname 0.0000 17 C10 0.6858 -3.7498 1.4228 C.2 1 noname 0.0000 18 C11 1.6567 -3.3398 2.3524 C.2 1 noname 0.0000 19 C12 4.2167 0.5994 -1.2299 C.2 1 noname 0.0000 20 C13 6.5415 1.5537 -1.0045 C.2 1 noname 0.0000 21 C14 7.8962 1.2075 -1.2905 C.2 1 noname 0.0000 22 C15 6.3547 2.7716 -0.2762 C.2 1 noname 0.0000 23 C16 8.9734 2.0586 -0.9144 C.2 1 noname 0.0000 24 C17 7.4141 3.6022 0.0897 C.2 1 noname 0.0000 25 C18 8.7187 3.2538 -0.2266 C.2 1 noname 0.0000 26 H1 -1.4691 -1.3056 -1.0666 H 1 noname 0.0000 27 H2 -2.3416 -0.9588 1.2392 H 1 noname 0.0000 28 H3 -1.2519 0.3953 1.4686 H 1 noname 0.0000 29 H4 -3.3637 0.1837 -0.6965 H 1 noname 0.0000 30 H5 -2.4188 0.6202 -2.1236 H 1 noname 0.0000 31 H6 -2.2781 1.5829 -0.6354 H 1 noname 0.0000 32 H7 1.0918 -1.7059 -1.1683 H 1 noname 0.0000 33 H8 -1.0018 -3.1721 0.3253 H 1 noname 0.0000 34 H9 2.3623 -1.7310 3.5169 H 1 noname 0.0000 35 H10 0.7072 -4.6972 1.0403 H 1 noname 0.0000 36 H11 2.3718 -3.9966 2.6632 H 1 noname 0.0000 37 H12 1.4882 0.2201 3.5027 H 1 noname 0.0000 38 H13 5.8412 0.1579 -2.3063 H 1 noname 0.0000 39 H14 8.1387 0.3573 -1.8045 H 1 noname 0.0000 40 H15 5.4390 3.1495 -0.0261 H 1 noname 0.0000 41 H16 9.9273 1.8159 -1.1466 H 1 noname 0.0000 42 H17 7.2019 4.4812 0.5836 H 1 noname 0.0000 43 H18 9.4777 3.8797 0.0579 H 1 noname 0.0000 44 H19 4.1789 2.2371 -0.5697 H 1 noname 0.0000 @BOND 1 1 5 1 2 1 15 1 3 2 13 1 4 2 37 1 5 3 19 1 6 3 44 1 7 4 5 2 8 4 8 1 9 4 12 1 10 6 15 1 11 6 19 2 12 7 19 1 13 7 20 1 14 7 38 1 15 8 9 1 16 8 11 1 17 8 26 1 18 9 10 1 19 9 27 1 20 9 28 1 21 10 13 1 22 10 14 2 23 11 29 1 24 11 30 1 25 11 31 1 26 12 15 2 27 12 32 1 28 13 16 2 29 14 17 1 30 14 33 1 31 16 18 1 32 16 34 1 33 17 18 2 34 17 35 1 35 18 36 1 36 20 21 2 37 20 22 1 38 21 23 1 39 21 39 1 40 22 24 2 41 22 40 1 42 23 25 2 43 23 41 1 44 24 25 1 45 24 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1