@MOLECULE 76961456 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.4859 -2.9712 -0.8696 O.2 1 noname -0.2755 2 N1 0.1865 0.9428 0.6692 N.3 1 noname -0.2971 3 N2 -0.0905 -4.1732 0.2558 N.3 1 noname -0.1408 4 C1 0.7296 -0.2828 -0.0114 C.3 1 noname 0.0294 5 C2 0.4749 -0.0419 -1.5260 C.3 1 noname -0.0329 6 C3 2.2388 -0.2943 0.3663 C.3 1 noname -0.0329 7 C4 -0.3655 1.8646 -0.3638 C.3 1 noname -0.0012 8 C5 1.3115 1.6428 1.3547 C.3 1 noname -0.0012 9 C6 -0.6330 1.0129 -1.6068 C.3 1 noname -0.0386 10 C7 2.3619 0.5700 1.6221 C.3 1 noname -0.0386 11 C8 0.0436 -1.6547 0.4272 C.3 1 noname 0.0400 12 C9 0.5034 -2.9872 -0.0993 C.2 1 noname 0.1297 13 C10 0.0161 -5.5626 0.0222 C.2 1 noname -0.0368 14 C11 -0.8409 -6.4190 0.8182 C.2 1 noname -0.0369 15 C12 0.8745 -6.2445 -0.9186 C.2 1 noname -0.0369 16 C13 -0.8422 -7.8339 0.6737 C.2 1 noname -0.0703 17 C14 0.8708 -7.6694 -1.0572 C.2 1 noname -0.0703 18 C15 -1.7717 -5.9149 1.8473 C.3 1 noname 0.0052 19 C16 1.8312 -5.6395 -1.8467 C.3 1 noname 0.0052 20 C17 0.0172 -8.4634 -0.2687 C.2 1 noname -0.0664 21 H1 2.5483 -1.3140 0.5953 H 1 noname 0.0286 22 H2 2.8077 0.1704 -0.4390 H 1 noname 0.0286 23 H3 0.1303 -0.9670 -1.9881 H 1 noname 0.0286 24 H4 1.3812 0.3648 -1.9748 H 1 noname 0.0286 25 H5 0.9612 2.0524 2.3022 H 1 noname 0.0430 26 H6 1.7046 2.4116 0.6896 H 1 noname 0.0430 27 H7 -1.3031 2.2908 -0.0067 H 1 noname 0.0430 28 H8 0.3789 2.6312 -0.5789 H 1 noname 0.0430 29 H9 -1.6044 0.5275 -1.5126 H 1 noname 0.0280 30 H10 -0.6217 1.5842 -2.5351 H 1 noname 0.0280 31 H11 2.0707 -0.0141 2.4951 H 1 noname 0.0280 32 H12 3.3637 0.9678 1.7844 H 1 noname 0.0280 33 H13 -1.0375 -1.5728 0.3141 H 1 noname 0.0380 34 H14 0.1755 -1.7525 1.5047 H 1 noname 0.0380 35 H15 -0.8233 -4.0006 0.8673 H 1 noname 0.1371 36 H16 -1.4639 -8.4012 1.2500 H 1 noname 0.0625 37 H17 1.4923 -8.1130 -1.7335 H 1 noname 0.0625 38 H18 -2.4919 -5.2391 1.3861 H 1 noname 0.0280 39 H19 -2.2995 -6.7533 2.3019 H 1 noname 0.0280 40 H20 -1.2108 -5.3800 2.6138 H 1 noname 0.0280 41 H21 1.3045 -4.9678 -2.5247 H 1 noname 0.0280 42 H22 2.3245 -6.4229 -2.4219 H 1 noname 0.0280 43 H23 2.5768 -5.0771 -1.2846 H 1 noname 0.0280 44 H24 0.0149 -9.4781 -0.3719 H 1 noname 0.0622 @BOND 1 1 12 2 2 2 4 1 3 2 7 1 4 2 8 1 5 3 12 1 6 3 13 1 7 3 35 1 8 4 5 1 9 4 6 1 10 4 11 1 11 5 9 1 12 5 23 1 13 5 24 1 14 6 10 1 15 6 21 1 16 6 22 1 17 7 9 1 18 7 27 1 19 7 28 1 20 8 10 1 21 8 25 1 22 8 26 1 23 9 29 1 24 9 30 1 25 10 31 1 26 10 32 1 27 11 12 1 28 11 33 1 29 11 34 1 30 13 14 2 31 13 15 1 32 14 16 1 33 14 18 1 34 15 17 2 35 15 19 1 36 16 20 2 37 16 36 1 38 17 20 1 39 17 37 1 40 18 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 20 44 1 @SUBSTRUCTURE 1 noname 1