@MOLECULE 58406357 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0495 -1.8658 1.3139 O.2 1 noname -0.2870 2 O2 3.1999 -1.1584 0.1367 O.2 1 noname -0.2881 3 O3 5.3781 -3.7632 3.1545 O.3 1 noname -0.3107 4 N1 -0.6752 -2.0279 1.7903 N.3 1 noname -0.0436 5 N2 1.6545 -2.2005 1.6526 N.3 1 noname -0.0451 6 N3 -0.3520 0.2932 0.1933 N.3 1 noname -0.0272 7 N4 0.8039 0.7203 5.3626 N.2 1 noname -0.2595 8 N5 6.1642 -3.0249 2.4287 N.2 1 noname -0.1526 9 C1 0.5877 -1.2019 2.0083 C.3 1 noname 0.1314 10 C2 0.7240 0.0781 1.0799 C.3 1 noname 0.0536 11 C3 -0.3681 -3.2930 1.1049 C.3 1 noname 0.0218 12 C4 1.1231 -3.5083 1.2552 C.3 1 noname 0.0218 13 C5 0.6797 -0.8498 3.4948 C.2 1 noname -0.0160 14 C6 -1.8820 -1.4654 1.1163 C.2 1 noname 0.0238 15 C7 -1.5212 -0.3715 0.1828 C.2 1 noname -0.0583 16 C8 3.0108 -1.8907 1.1319 C.2 1 noname 0.0481 17 C9 -0.3294 1.2490 -0.7487 C.2 1 noname -0.0887 18 C10 0.7480 -1.8950 4.4863 C.2 1 noname -0.0297 19 C11 -2.3226 0.1922 -0.8035 C.2 1 noname -0.0092 20 C12 0.7069 0.4955 4.0110 C.2 1 noname 0.0089 21 C13 -1.5652 1.2066 -1.3863 C.2 1 noname -0.0375 22 C14 4.1141 -2.5137 1.8800 C.2 1 noname 0.0976 23 C15 0.8489 -1.6682 5.8882 C.2 1 noname -0.0307 24 C16 0.8726 -0.3016 6.2808 C.2 1 noname -0.0013 25 C17 5.4444 -2.2288 1.6201 C.2 1 noname 0.0943 26 C18 4.0844 -3.4967 2.8673 C.2 1 noname 0.1272 27 C19 0.9726 0.0265 7.6999 C.3 1 noname 0.0311 28 C20 5.9611 -1.2579 0.6598 C.3 1 noname 0.0547 29 H1 0.8664 0.9631 1.7000 H 1 noname 0.0510 30 H2 1.6563 0.0490 0.5160 H 1 noname 0.0510 31 H3 -0.9037 -4.1086 1.5906 H 1 noname 0.0450 32 H4 -0.7037 -3.2178 0.0706 H 1 noname 0.0450 33 H5 1.3076 -4.2319 2.0492 H 1 noname 0.0450 34 H6 1.6139 -3.9126 0.3698 H 1 noname 0.0450 35 H7 0.4426 1.8824 -0.9565 H 1 noname 0.0791 36 H8 0.7222 -2.8615 4.1614 H 1 noname 0.0627 37 H9 -3.2736 -0.0815 -1.0507 H 1 noname 0.0644 38 H10 0.6538 1.2859 3.3685 H 1 noname 0.0843 39 H11 -1.8653 1.8136 -2.1491 H 1 noname 0.0636 40 H12 0.9006 -2.4315 6.5629 H 1 noname 0.0641 41 H13 3.2590 -3.9255 3.2858 H 1 noname 0.0933 42 H14 0.1000 0.6060 8.0013 H 1 noname 0.0295 43 H15 1.0171 -0.8933 8.2832 H 1 noname 0.0295 44 H16 1.8754 0.6116 7.8748 H 1 noname 0.0295 45 H17 6.5819 -1.7694 -0.0757 H 1 noname 0.0296 46 H18 5.1286 -0.7679 0.1549 H 1 noname 0.0296 47 H19 6.5585 -0.5116 1.1835 H 1 noname 0.0296 @BOND 1 1 14 2 2 2 16 2 3 3 8 1 4 3 26 1 5 4 9 1 6 4 11 1 7 4 14 1 8 5 9 1 9 5 12 1 10 5 16 1 11 6 10 1 12 6 15 1 13 6 17 1 14 7 20 1 15 7 24 2 16 8 25 2 17 9 10 1 18 9 13 1 19 10 29 1 20 10 30 1 21 11 12 1 22 11 31 1 23 11 32 1 24 12 33 1 25 12 34 1 26 13 18 1 27 13 20 2 28 14 15 1 29 15 19 2 30 16 22 1 31 17 21 2 32 17 35 1 33 18 23 2 34 18 36 1 35 19 21 1 36 19 37 1 37 20 38 1 38 21 39 1 39 22 25 1 40 22 26 2 41 23 24 1 42 23 40 1 43 24 27 1 44 25 28 1 45 26 41 1 46 27 42 1 47 27 43 1 48 27 44 1 49 28 45 1 50 28 46 1 51 28 47 1 @SUBSTRUCTURE 1 noname 1