@MOLECULE 72710678 44 43 1 SMALL USER_CHARGES @ATOM 1 N1 -3.8564 2.8191 -0.1769 N.3 1 noname 0.0000 2 N2 3.6869 -0.3753 2.6662 N.3 1 noname 0.0000 3 C1 -2.4702 2.4287 -0.4292 C.3 1 noname 0.0000 4 C2 2.3007 0.0151 2.9186 C.3 1 noname 0.0000 5 C3 -1.8470 1.8965 0.8628 C.3 1 noname 0.0000 6 C4 1.6775 0.5473 1.6266 C.3 1 noname 0.0000 7 C5 -0.3964 1.4880 0.5987 C.3 1 noname 0.0000 8 C6 0.2269 0.9558 1.8907 C.3 1 noname 0.0000 9 C7 4.2824 -0.8838 3.9008 C.3 1 noname 0.0000 10 C8 4.4437 0.7865 2.2026 C.3 1 noname 0.0000 11 C9 3.7206 -1.4189 1.6430 C.3 1 noname 0.0000 12 C10 -4.4519 3.3276 -1.4114 C.3 1 noname 0.0000 13 C11 -3.8901 3.8628 0.8464 C.3 1 noname 0.0000 14 C12 -4.6132 1.6573 0.2868 C.3 1 noname 0.0000 15 H1 1.7365 -0.8510 3.2643 H 1 noname 0.0000 16 H2 2.2756 0.7932 3.6815 H 1 noname 0.0000 17 H3 -2.4451 1.6506 -1.1921 H 1 noname 0.0000 18 H4 -1.9060 3.2949 -0.7749 H 1 noname 0.0000 19 H5 1.7027 -0.2308 0.8637 H 1 noname 0.0000 20 H6 2.2417 1.4134 1.2809 H 1 noname 0.0000 21 H7 -2.4112 1.0304 1.2085 H 1 noname 0.0000 22 H8 -1.8722 2.6746 1.6257 H 1 noname 0.0000 23 H9 -0.3712 0.7099 -0.1642 H 1 noname 0.0000 24 H10 0.1679 2.3541 0.2530 H 1 noname 0.0000 25 H11 -0.3374 0.0897 2.2364 H 1 noname 0.0000 26 H12 0.2017 1.7339 2.6536 H 1 noname 0.0000 27 H13 5.4771 0.4954 2.0144 H 1 noname 0.0000 28 H14 3.9996 1.1656 1.2821 H 1 noname 0.0000 29 H15 4.4185 1.5646 2.9655 H 1 noname 0.0000 30 H16 5.3158 -1.1748 3.7127 H 1 noname 0.0000 31 H17 3.7182 -1.7499 4.2465 H 1 noname 0.0000 32 H18 4.2572 -0.1057 4.6637 H 1 noname 0.0000 33 H19 -5.6466 1.9484 0.4750 H 1 noname 0.0000 34 H20 -4.5880 0.8792 -0.4761 H 1 noname 0.0000 35 H21 4.7541 -1.7100 1.4548 H 1 noname 0.0000 36 H22 3.1564 -2.2851 1.9887 H 1 noname 0.0000 37 H23 3.2766 -1.0398 0.7225 H 1 noname 0.0000 38 H24 -5.4854 3.6187 -1.2233 H 1 noname 0.0000 39 H25 -4.4267 2.5495 -2.1743 H 1 noname 0.0000 40 H26 -3.8877 4.1938 -1.7571 H 1 noname 0.0000 41 H27 -4.9236 4.1538 1.0345 H 1 noname 0.0000 42 H28 -3.4461 3.4836 1.7668 H 1 noname 0.0000 43 H29 -3.3259 4.7289 0.5007 H 1 noname 0.0000 44 H30 -4.1691 1.2782 1.2073 H 1 noname 0.0000 @BOND 1 1 3 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 4 1 6 2 9 1 7 2 10 1 8 2 11 1 9 3 5 1 10 3 17 1 11 3 18 1 12 4 6 1 13 4 15 1 14 4 16 1 15 5 7 1 16 5 21 1 17 5 22 1 18 6 8 1 19 6 19 1 20 6 20 1 21 7 8 1 22 7 23 1 23 7 24 1 24 8 25 1 25 8 26 1 26 9 30 1 27 9 31 1 28 9 32 1 29 10 27 1 30 10 28 1 31 10 29 1 32 11 35 1 33 11 36 1 34 11 37 1 35 12 38 1 36 12 39 1 37 12 40 1 38 13 41 1 39 13 42 1 40 13 43 1 41 14 33 1 42 14 34 1 43 14 44 1 @SUBSTRUCTURE 1 noname 1