@MOLECULE DB06983 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 2.1773 -2.3131 2.3229 O.3 1 noname -0.3913 2 C1 0.8224 -1.9549 2.5511 C.3 1 noname 0.0733 3 C2 0.2242 -1.4926 1.3020 C.2 1 noname 0.0569 4 C3 0.6004 -0.4255 0.4984 C.2 1 noname 0.0415 5 C4 -0.8742 -2.0121 0.6096 C.2 1 noname 0.0423 6 N1 1.6072 0.4973 0.5912 N.2 1 noname -0.2568 7 N2 -0.2321 -0.3534 -0.5621 N.3 1 noname -0.0737 8 N3 -1.1209 -1.2952 -0.5071 N.2 1 noname -0.3021 9 C5 1.8544 1.4477 -0.3732 C.2 1 noname 0.0507 10 C6 -0.1017 0.6339 -1.4934 C.2 1 noname -0.0164 11 C7 2.9878 2.3181 -0.2961 C.2 1 noname -0.0294 12 C8 0.9834 1.5203 -1.4780 C.2 1 noname -0.0180 13 N4 -1.0419 0.8607 -2.3985 N.3 1 noname -0.1139 14 C9 4.1826 1.8064 0.3190 C.2 1 noname -0.0316 15 C10 3.0050 3.6629 -0.8377 C.2 1 noname -0.0316 16 C11 -2.1653 1.6706 -2.0899 C.3 1 noname 0.0278 17 C12 5.3721 2.5915 0.3994 C.2 1 noname -0.0527 18 C13 4.1734 4.4727 -0.7841 C.2 1 noname -0.0527 19 C14 -3.1153 1.7857 -3.1921 C.2 1 noname -0.0137 20 C15 5.3375 3.9125 -0.1609 C.2 1 noname -0.0492 21 C16 -4.2274 2.6222 -2.9607 C.2 1 noname 0.0057 22 C17 -3.0031 1.1003 -4.4514 C.2 1 noname -0.0328 23 N5 -5.1592 2.7290 -3.9696 N.2 1 noname -0.2519 24 C18 -3.9688 1.2195 -5.4788 C.2 1 noname -0.0244 25 C19 -5.0694 2.0727 -5.1840 C.2 1 noname -0.0025 26 H1 2.6233 -2.4311 3.1648 H 1 noname 0.2105 27 H2 0.3073 -2.8722 2.8362 H 1 noname 0.0616 28 H3 0.8414 -1.1057 3.2342 H 1 noname 0.0616 29 H4 -1.4692 -2.8758 0.9060 H 1 noname 0.0861 30 H5 1.1424 2.2328 -2.2874 H 1 noname 0.0676 31 H6 -0.9057 0.4274 -3.3006 H 1 noname 0.1298 32 H7 4.1868 0.7986 0.7345 H 1 noname 0.0629 33 H8 2.1100 4.0788 -1.3005 H 1 noname 0.0629 34 H9 -2.6857 1.1497 -1.2862 H 1 noname 0.0483 35 H10 -1.7643 2.6701 -1.9216 H 1 noname 0.0483 36 H11 6.2725 2.1975 0.8707 H 1 noname 0.0622 37 H12 4.1766 5.4792 -1.2025 H 1 noname 0.0622 38 H13 6.2406 4.5207 -0.1106 H 1 noname 0.0622 39 H14 -4.3628 3.1706 -2.0285 H 1 noname 0.0842 40 H15 -2.1423 0.4578 -4.6367 H 1 noname 0.0627 41 H16 -3.8718 0.6926 -6.4281 H 1 noname 0.0638 42 H17 -5.8675 2.2282 -5.9099 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 7 8 1 11 9 11 1 12 9 12 1 13 10 13 1 14 10 12 2 15 11 14 2 16 11 15 1 17 13 16 1 18 14 17 1 19 15 18 2 20 16 19 1 21 17 20 2 22 18 20 1 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 1 26 1 30 2 27 1 31 2 28 1 32 5 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 16 35 1 39 17 36 1 40 18 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 24 41 1 45 25 42 1 @SUBSTRUCTURE 1 noname 1