@MOLECULE 71587412 42 43 1 SMALL USER_CHARGES @ATOM 1 N1 -1.6004 2.9832 0.7660 N.3 1 noname 0.0000 2 N2 -4.4184 -0.1455 3.2574 N.3 1 noname 0.0000 3 C1 -0.7733 3.9120 -0.0083 C.3 1 noname 0.0000 4 C2 -0.9489 3.0332 2.0868 C.3 1 noname 0.0000 5 C3 -5.2442 -1.1034 3.9848 C.3 1 noname 0.0000 6 C4 -3.5454 0.3543 4.3371 C.3 1 noname 0.0000 7 C5 -5.6933 -0.2634 5.1893 C.3 1 noname 0.0000 8 C6 -0.7610 4.5193 2.3505 C.3 1 noname 0.0000 9 C7 -0.4308 5.0555 0.9573 C.3 1 noname 0.0000 10 C8 -4.4989 0.6435 5.4965 C.3 1 noname 0.0000 11 C9 -1.5004 1.6447 0.1498 C.3 1 noname 0.0000 12 C10 -3.7209 -0.8695 2.1769 C.3 1 noname 0.0000 13 C11 -2.9656 3.4822 0.9226 C.3 1 noname 0.0000 14 C12 -5.2203 0.9838 2.7893 C.3 1 noname 0.0000 15 C13 -2.9828 -0.0353 1.3864 C.1 1 noname 0.0000 16 C14 -2.3072 0.7229 0.7625 C.1 1 noname 0.0000 17 H1 -6.1127 -1.3665 3.3811 H 1 noname 0.0000 18 H2 -4.6391 -1.9522 4.3034 H 1 noname 0.0000 19 H3 -1.6175 2.6126 2.8379 H 1 noname 0.0000 20 H4 0.0262 2.5495 2.0283 H 1 noname 0.0000 21 H5 -1.3525 4.3037 -0.8445 H 1 noname 0.0000 22 H6 0.1471 3.4075 -0.3024 H 1 noname 0.0000 23 H7 -3.0684 1.2813 4.0190 H 1 noname 0.0000 24 H8 -2.8495 -0.4317 4.6305 H 1 noname 0.0000 25 H9 -6.5504 0.3479 4.9066 H 1 noname 0.0000 26 H10 -5.9913 -0.8732 6.0422 H 1 noname 0.0000 27 H11 -4.8143 1.6860 5.4561 H 1 noname 0.0000 28 H12 -1.7025 4.9496 2.6916 H 1 noname 0.0000 29 H13 0.0068 4.7358 3.0932 H 1 noname 0.0000 30 H14 -1.0632 5.9163 0.7400 H 1 noname 0.0000 31 H15 0.6233 5.3085 0.8433 H 1 noname 0.0000 32 H16 -4.0054 0.4076 6.4394 H 1 noname 0.0000 33 H17 -4.4506 -1.3991 1.5645 H 1 noname 0.0000 34 H18 -3.0790 -1.6277 2.6255 H 1 noname 0.0000 35 H19 -1.7610 1.7106 -0.9065 H 1 noname 0.0000 36 H20 -0.4607 1.3205 0.1948 H 1 noname 0.0000 37 H21 -3.5496 2.7671 1.5020 H 1 noname 0.0000 38 H22 -3.4202 3.6113 -0.0597 H 1 noname 0.0000 39 H23 -2.9450 4.4402 1.4421 H 1 noname 0.0000 40 H24 -4.5821 1.6838 2.2500 H 1 noname 0.0000 41 H25 -6.0049 0.6216 2.1249 H 1 noname 0.0000 42 H26 -5.6717 1.4878 3.6438 H 1 noname 0.0000 @BOND 1 1 3 1 2 1 4 1 3 1 11 1 4 1 13 1 5 2 5 1 6 2 6 1 7 2 12 1 8 2 14 1 9 3 9 1 10 3 21 1 11 3 22 1 12 4 8 1 13 4 19 1 14 4 20 1 15 5 7 1 16 5 17 1 17 5 18 1 18 6 10 1 19 6 23 1 20 6 24 1 21 7 10 1 22 7 25 1 23 7 26 1 24 8 9 1 25 8 28 1 26 8 29 1 27 9 30 1 28 9 31 1 29 10 27 1 30 10 32 1 31 11 16 1 32 11 35 1 33 11 36 1 34 12 15 1 35 12 33 1 36 12 34 1 37 13 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 14 42 1 43 15 16 3 @SUBSTRUCTURE 1 noname 1