@MOLECULE 71587234 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8026 4.5694 0.4447 O.3 1 noname 0.0000 2 O2 -4.0455 2.5574 0.8238 O.3 1 noname 0.0000 3 O3 3.2390 -3.7990 -1.2472 O.3 1 noname 0.0000 4 O4 1.6975 -5.9201 -2.2257 O.3 1 noname 0.0000 5 N1 1.2189 -0.3422 -0.1791 N.2 1 noname 0.0000 6 C1 2.0961 0.7655 -0.1134 C.3 1 noname 0.0000 7 C2 1.4527 2.1813 -0.1706 C.3 1 noname 0.0000 8 C3 -0.1003 -0.2777 -0.0593 C.2 1 noname 0.0000 9 C4 -0.0166 2.1907 0.0436 C.2 1 noname 0.0000 10 C5 -0.7732 0.9648 0.1568 C.2 1 noname 0.0000 11 C6 1.8688 -1.4739 -0.3736 C.2 1 noname 0.0000 12 C7 -0.8233 -1.4462 -0.1862 C.2 1 noname 0.0000 13 C8 1.2078 -2.6590 -0.6003 C.2 1 noname 0.0000 14 C9 -0.2153 -2.6369 -0.4933 C.2 1 noname 0.0000 15 C10 -0.6250 3.4747 0.1126 C.2 1 noname 0.0000 16 C11 -2.1740 1.0264 0.4508 C.2 1 noname 0.0000 17 C12 -2.0189 3.4800 0.3563 C.2 1 noname 0.0000 18 C13 -2.7543 2.3078 0.5499 C.2 1 noname 0.0000 19 C14 1.8919 -3.7725 -1.1634 C.2 1 noname 0.0000 20 C15 -1.0084 -3.7433 -0.9075 C.2 1 noname 0.0000 21 C16 1.0945 -4.8648 -1.6381 C.2 1 noname 0.0000 22 C17 -4.0953 3.9895 0.7022 C.3 1 noname 0.0000 23 C18 -0.3284 -4.8560 -1.5001 C.2 1 noname 0.0000 24 C19 3.7753 -4.3803 -0.0678 C.3 1 noname 0.0000 25 C20 1.7970 -5.6904 -3.6234 C.3 1 noname 0.0000 26 H1 2.7174 0.6845 0.7785 H 1 noname 0.0000 27 H2 2.8439 0.6640 -0.9000 H 1 noname 0.0000 28 H3 1.6832 2.6466 -1.1290 H 1 noname 0.0000 29 H4 1.9317 2.8601 0.5350 H 1 noname 0.0000 30 H5 2.8587 -1.4701 -0.3559 H 1 noname 0.0000 31 H6 -1.8040 -1.4246 -0.0526 H 1 noname 0.0000 32 H7 -0.0912 4.3357 -0.0058 H 1 noname 0.0000 33 H8 -2.7277 0.1799 0.5827 H 1 noname 0.0000 34 H9 -2.0213 -3.7440 -0.7872 H 1 noname 0.0000 35 H10 -4.7822 4.2625 -0.0989 H 1 noname 0.0000 36 H11 -4.5307 4.4274 1.6005 H 1 noname 0.0000 37 H12 -0.8687 -5.6560 -1.8294 H 1 noname 0.0000 38 H13 4.8629 -4.4017 -0.1355 H 1 noname 0.0000 39 H14 3.3979 -5.3972 0.0400 H 1 noname 0.0000 40 H15 3.4766 -3.7883 0.7972 H 1 noname 0.0000 41 H16 2.2839 -6.5425 -4.0979 H 1 noname 0.0000 42 H17 0.7990 -5.5625 -4.0426 H 1 noname 0.0000 43 H18 2.3846 -4.7900 -3.8028 H 1 noname 0.0000 @BOND 1 1 17 1 2 1 22 1 3 2 18 1 4 2 22 1 5 3 19 1 6 3 24 1 7 4 21 1 8 4 25 1 9 5 6 1 10 5 8 2 11 5 11 1 12 6 7 1 13 6 26 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 10 1 19 8 12 1 20 9 10 1 21 9 15 2 22 10 16 2 23 11 13 2 24 11 30 1 25 12 14 2 26 12 31 1 27 13 14 1 28 13 19 1 29 14 20 1 30 15 17 1 31 15 32 1 32 16 18 1 33 16 33 1 34 17 18 2 35 19 21 2 36 20 23 2 37 20 34 1 38 21 23 1 39 22 35 1 40 22 36 1 41 23 37 1 42 24 38 1 43 24 39 1 44 24 40 1 45 25 41 1 46 25 42 1 47 25 43 1 @SUBSTRUCTURE 1 noname 1