@MOLECULE 76969052 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9453 -4.7686 -0.8169 O.2 1 noname -0.2947 2 N1 -3.7934 -5.6872 1.1941 N.3 1 noname -0.0677 3 N2 -8.8637 -4.4498 -2.5911 N.3 1 noname -0.0342 4 N3 -7.1458 -3.2519 -3.3019 N.2 1 noname -0.2303 5 C1 -3.8084 -7.7801 3.1473 C.3 1 noname -0.0508 6 C2 -2.5919 -7.5718 2.1915 C.3 1 noname -0.0398 7 C3 -5.1170 -7.0046 2.8493 C.3 1 noname -0.0398 8 C4 -2.4473 -6.1291 1.6295 C.3 1 noname 0.0061 9 C5 -4.8419 -5.5929 2.2609 C.3 1 noname 0.0061 10 C6 -3.9399 -5.2196 -0.2088 C.2 1 noname 0.0171 11 C7 -5.2478 -5.2817 -0.8930 C.2 1 noname 0.0053 12 C8 -7.7841 -4.9617 -1.9688 C.2 1 noname -0.0551 13 C9 -6.7187 -4.1444 -2.4065 C.2 1 noname 0.0185 14 C10 -5.4176 -4.2766 -1.8801 C.2 1 noname 0.0285 15 C11 -10.2314 -4.8121 -2.4436 C.3 1 noname -0.0147 16 C12 -6.2919 -6.1954 -0.5380 C.2 1 noname -0.0070 17 C13 -8.4725 -3.4448 -3.4073 C.2 1 noname -0.0364 18 C14 -7.6096 -6.0478 -1.0573 C.2 1 noname -0.0222 19 C15 -10.5612 -5.8665 -3.3981 C.2 1 noname -0.0506 20 C16 -9.3617 -2.6802 -4.2769 C.3 1 noname 0.0431 21 C17 -11.0170 -7.0982 -2.9430 C.2 1 noname -0.0638 22 C18 -10.4194 -5.6386 -4.7620 C.2 1 noname -0.0673 23 C19 -11.3310 -8.1021 -3.8517 C.2 1 noname -0.0582 24 C20 -10.7334 -6.6424 -5.6707 C.2 1 noname -0.0627 25 C21 -11.1892 -7.8742 -5.2156 C.2 1 noname -0.0728 26 C22 -11.8098 -9.3959 -3.3737 C.3 1 noname -0.0021 27 H1 -4.0276 -8.8446 3.2297 H 1 noname 0.0267 28 H2 -3.4718 -7.3903 4.1080 H 1 noname 0.0267 29 H3 -5.7273 -7.5768 2.1507 H 1 noname 0.0280 30 H4 -5.7240 -6.9266 3.7512 H 1 noname 0.0280 31 H5 -2.6541 -8.2793 1.3647 H 1 noname 0.0280 32 H6 -1.6740 -7.8518 2.7085 H 1 noname 0.0280 33 H7 -5.7609 -5.1923 1.8328 H 1 noname 0.0435 34 H8 -4.4318 -5.0027 3.0804 H 1 noname 0.0435 35 H9 -2.0845 -5.4674 2.4160 H 1 noname 0.0435 36 H10 -1.7294 -6.1156 0.8094 H 1 noname 0.0435 37 H11 -4.6457 -3.6860 -2.1898 H 1 noname 0.0654 38 H12 -10.8601 -3.9418 -2.6320 H 1 noname 0.0523 39 H13 -10.4044 -5.1727 -1.4297 H 1 noname 0.0523 40 H14 -6.0880 -6.9659 0.0985 H 1 noname 0.0631 41 H15 -8.3732 -6.6721 -0.7975 H 1 noname 0.0643 42 H16 -9.3206 -1.6262 -4.0022 H 1 noname 0.0309 43 H17 -10.3825 -3.0455 -4.1643 H 1 noname 0.0309 44 H18 -9.0459 -2.7981 -5.3135 H 1 noname 0.0309 45 H19 -11.1211 -7.2655 -1.9422 H 1 noname 0.0628 46 H20 -10.0849 -4.7347 -5.0959 H 1 noname 0.0626 47 H21 -10.6293 -6.4752 -6.6715 H 1 noname 0.0622 48 H22 -11.4196 -8.6108 -5.8824 H 1 noname 0.0625 49 H23 -12.7306 -9.2559 -2.8074 H 1 noname 0.0279 50 H24 -12.0024 -10.0490 -4.2248 H 1 noname 0.0279 51 H25 -11.0539 -9.8485 -2.7321 H 1 noname 0.0279 @BOND 1 1 10 2 2 2 8 1 3 2 9 1 4 2 10 1 5 3 12 1 6 3 15 1 7 3 17 1 8 4 13 1 9 4 17 2 10 5 6 1 11 5 7 1 12 5 27 1 13 5 28 1 14 6 8 1 15 6 31 1 16 6 32 1 17 7 9 1 18 7 29 1 19 7 30 1 20 8 35 1 21 8 36 1 22 9 33 1 23 9 34 1 24 10 11 1 25 11 14 2 26 11 16 1 27 12 13 2 28 12 18 1 29 13 14 1 30 14 37 1 31 15 19 1 32 15 38 1 33 15 39 1 34 16 18 2 35 16 40 1 36 17 20 1 37 18 41 1 38 19 21 1 39 19 22 2 40 20 42 1 41 20 43 1 42 20 44 1 43 21 23 2 44 21 45 1 45 22 24 1 46 22 46 1 47 23 25 1 48 23 26 1 49 24 25 2 50 24 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @SUBSTRUCTURE 1 noname 1