@MOLECULE DB02779 50 49 1 SMALL USER_CHARGES @ATOM 1 N1 5.8744 -4.4104 -0.2145 N.4 1 noname 0.0063 2 C1 5.0301 -3.2673 -0.5581 C.3 1 noname -0.0107 3 C2 6.0977 -5.2270 -1.4065 C.3 1 noname -0.0215 4 C3 7.1581 -3.9320 0.2960 C.3 1 noname -0.0215 5 C4 5.2117 -5.2152 0.8105 C.3 1 noname -0.0215 6 C5 4.7963 -2.4127 0.6893 C.3 1 noname -0.0045 7 C6 3.9127 -1.2166 0.3298 C.3 1 noname -0.0472 8 C7 3.6790 -0.3620 1.5772 C.3 1 noname -0.0530 9 C8 2.7954 0.8342 1.2177 C.3 1 noname -0.0533 10 C9 2.5617 1.6888 2.4650 C.3 1 noname -0.0533 11 C10 1.6781 2.8850 2.1055 C.3 1 noname -0.0533 12 C11 1.4444 3.7396 3.3529 C.3 1 noname -0.0533 13 C12 0.5607 4.9358 2.9934 C.3 1 noname -0.0533 14 C13 0.3270 5.7904 4.2407 C.3 1 noname -0.0535 15 C14 -0.5566 6.9866 3.8812 C.3 1 noname -0.0561 16 C15 -0.7903 7.8412 5.1286 C.3 1 noname -0.0654 17 H1 5.6071 -2.6690 -1.2631 H 1 noname 0.0940 18 H2 4.0679 -3.6837 -0.8563 H 1 noname 0.0940 19 H3 6.0475 -6.2823 -1.1385 H 1 noname 0.0902 20 H4 5.3313 -5.0037 -2.1487 H 1 noname 0.0902 21 H5 7.0808 -5.0037 -1.8209 H 1 noname 0.0902 22 H6 7.1409 -3.9384 1.3858 H 1 noname 0.0902 23 H7 7.9561 -4.5844 -0.0586 H 1 noname 0.0902 24 H8 7.3345 -2.9165 -0.0586 H 1 noname 0.0902 25 H9 5.5050 -4.8590 1.7980 H 1 noname 0.0902 26 H10 4.1310 -5.1275 0.6988 H 1 noname 0.0902 27 H11 5.5051 -6.2590 0.6988 H 1 noname 0.0902 28 H12 4.2272 -3.0255 1.3884 H 1 noname 0.0332 29 H13 5.7664 -2.0107 0.9816 H 1 noname 0.0332 30 H14 4.4818 -0.6038 -0.3693 H 1 noname 0.0269 31 H15 2.9426 -1.6185 0.0375 H 1 noname 0.0269 32 H16 3.1099 -0.9747 2.2763 H 1 noname 0.0266 33 H17 4.6491 0.0400 1.8695 H 1 noname 0.0266 34 H18 3.3645 1.4470 0.5185 H 1 noname 0.0266 35 H19 1.8253 0.4322 0.9254 H 1 noname 0.0266 36 H20 1.9926 1.0761 3.1641 H 1 noname 0.0266 37 H21 3.5318 2.0908 2.7573 H 1 noname 0.0266 38 H22 2.2472 3.4977 1.4064 H 1 noname 0.0266 39 H23 0.7080 2.4830 1.8132 H 1 noname 0.0266 40 H24 0.8753 3.1269 4.0520 H 1 noname 0.0266 41 H25 2.4145 4.1416 3.6452 H 1 noname 0.0266 42 H26 1.1299 5.5485 2.2942 H 1 noname 0.0266 43 H27 -0.4093 4.5338 2.7011 H 1 noname 0.0266 44 H28 -0.2421 5.1776 4.9399 H 1 noname 0.0266 45 H29 1.2971 6.1924 4.5330 H 1 noname 0.0266 46 H30 0.0125 7.5993 3.1821 H 1 noname 0.0264 47 H31 -1.5267 6.5846 3.5889 H 1 noname 0.0264 48 H32 -0.9515 7.1917 5.9890 H 1 noname 0.0230 49 H33 0.0818 8.4703 5.3066 H 1 noname 0.0230 50 H34 -1.6677 8.4703 4.9788 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 2 17 1 17 2 18 1 18 3 19 1 19 3 20 1 20 3 21 1 21 4 22 1 22 4 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 5 27 1 27 6 28 1 28 6 29 1 29 7 30 1 30 7 31 1 31 8 32 1 32 8 33 1 33 9 34 1 34 9 35 1 35 10 36 1 36 10 37 1 37 11 38 1 38 11 39 1 39 12 40 1 40 12 41 1 41 13 42 1 42 13 43 1 43 14 44 1 44 14 45 1 45 15 46 1 46 15 47 1 47 16 48 1 48 16 49 1 49 16 50 1 @SUBSTRUCTURE 1 noname 1