@MOLECULE 112500507 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -4.8033 -2.8547 0.2911 O.3 1 noname -0.2458 2 O2 -0.1442 -0.1993 3.2828 O.3 1 noname -0.2860 3 O3 -5.8965 -4.8694 0.9273 O.2 1 noname -0.2505 4 O4 -7.7077 -10.6368 1.4473 O.2 1 noname -0.3025 5 N1 -3.2332 -1.4151 0.6787 N.3 1 noname -0.0637 6 N2 -4.0453 -1.8997 -0.3007 N.3 1 noname -0.0741 7 N3 -4.7385 -3.7090 2.5123 N.3 1 noname 0.0756 8 N4 -5.6498 -5.8935 2.9256 N.2 1 noname -0.1577 9 C1 -2.2270 -0.4032 0.5622 C.3 1 noname 0.0326 10 C2 -0.8206 -1.0695 0.6248 C.3 1 noname 0.0268 11 C3 -2.3947 0.4539 -0.7063 C.3 1 noname -0.0473 12 C4 0.2993 -0.1619 0.9051 C.2 1 noname -0.0288 13 C5 -3.4387 -2.0069 1.8139 C.2 1 noname -0.0376 14 C6 0.5842 0.2645 2.2451 C.2 1 noname -0.0065 15 C7 -4.3825 -2.8874 1.5659 C.2 1 noname -0.0226 16 C8 1.0695 0.2899 -0.2186 C.2 1 noname -0.0556 17 C9 1.6548 1.1906 2.4626 C.2 1 noname -0.0344 18 C10 2.1314 1.2167 -0.0054 C.2 1 noname -0.0749 19 C11 2.4022 1.6532 1.3334 C.2 1 noname -0.0603 20 C12 -5.4432 -4.8314 2.0915 C.2 1 noname 0.1020 21 C13 -6.2639 -6.9526 2.5297 C.2 1 noname 0.0295 22 C14 -6.6386 -7.2094 1.2036 C.2 1 noname 0.0111 23 C15 -6.4184 -7.9270 3.4602 C.2 1 noname 0.0111 24 C16 -7.1240 -8.4001 0.8248 C.2 1 noname 0.0351 25 C17 -6.9046 -9.1490 3.1557 C.2 1 noname 0.0351 26 C18 -7.2872 -9.5060 1.7742 C.2 1 noname 0.0698 27 H1 -2.3563 0.2678 1.4185 H 1 noname 0.0487 28 H2 -0.8313 -1.8720 1.3624 H 1 noname 0.0333 29 H3 -0.6867 -1.4961 -0.3692 H 1 noname 0.0333 30 H4 -1.6056 1.2050 -0.7442 H 1 noname 0.0247 31 H5 -3.3660 0.9482 -0.6851 H 1 noname 0.0247 32 H6 -2.3311 -0.1847 -1.5873 H 1 noname 0.0247 33 H7 -2.9851 -1.8338 2.6767 H 1 noname 0.0807 34 H8 -3.4764 -2.3237 -1.0363 H 1 noname 0.1763 35 H9 0.8597 -0.0480 -1.1579 H 1 noname 0.0626 36 H10 1.8799 1.5139 3.4034 H 1 noname 0.0650 37 H11 2.6867 1.5619 -0.7883 H 1 noname 0.0622 38 H12 3.1582 2.3205 1.4871 H 1 noname 0.0623 39 H13 -4.5268 -3.5488 3.4452 H 1 noname 0.1412 40 H14 0.1872 0.1950 4.1166 H 1 noname 0.2182 41 H15 -6.1652 -7.7350 4.3978 H 1 noname 0.0646 42 H16 -6.5421 -6.4918 0.5284 H 1 noname 0.0646 43 H17 -7.0071 -9.8216 3.8749 H 1 noname 0.0664 44 H18 -7.3794 -8.5367 -0.1219 H 1 noname 0.0664 @BOND 1 1 6 1 2 1 15 1 3 2 14 1 4 2 40 1 5 3 20 2 6 4 26 2 7 5 6 1 8 5 9 1 9 5 13 1 10 6 34 1 11 7 15 1 12 7 20 1 13 7 39 1 14 8 20 1 15 8 21 2 16 9 10 1 17 9 11 1 18 9 27 1 19 10 12 1 20 10 28 1 21 10 29 1 22 11 30 1 23 11 31 1 24 11 32 1 25 12 14 1 26 12 16 2 27 13 15 2 28 13 33 1 29 14 17 2 30 16 18 1 31 16 35 1 32 17 19 1 33 17 36 1 34 18 19 2 35 18 37 1 36 19 38 1 37 21 22 1 38 21 23 1 39 22 24 2 40 22 42 1 41 23 25 2 42 23 41 1 43 24 26 1 44 24 44 1 45 25 26 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1