@MOLECULE DB00908 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7244 -3.6965 1.6176 O.3 1 noname -0.2772 2 C1 -4.0103 -2.4136 1.9257 C.2 1 noname 0.0058 3 C2 -3.9184 -3.9037 0.2263 C.3 1 noname 0.0423 4 C3 -2.9874 -1.4352 1.8761 C.2 1 noname -0.0009 5 C4 -5.3302 -2.0583 2.2956 C.2 1 noname -0.0128 6 C5 -3.2853 -0.0996 2.3222 C.2 1 noname 0.0116 7 C6 -5.6963 -0.7237 2.6176 C.2 1 noname -0.0024 8 C7 -4.6534 0.2390 2.6782 C.2 1 noname 0.0247 9 C8 -2.2909 0.9067 2.5444 C.2 1 noname -0.0198 10 N1 -4.9462 1.4772 3.1855 N.2 1 noname -0.2489 11 C9 -2.6331 2.1333 3.1907 C.2 1 noname -0.0214 12 C10 -0.8603 0.6725 2.1969 C.3 1 noname 0.0953 13 C11 -3.9898 2.4076 3.4915 C.2 1 noname -0.0104 14 O2 -0.0695 0.5078 3.3790 O.3 1 noname -0.3866 15 C12 -0.3491 1.6809 1.1417 C.3 1 noname 0.0402 16 N2 -1.2383 1.7049 -0.1111 N.3 1 noname -0.2968 17 C13 1.1665 1.4070 0.7925 C.3 1 noname -0.0312 18 C14 -1.1436 0.4075 -0.9168 C.3 1 noname 0.0052 19 C15 -0.7577 2.8573 -0.9764 C.3 1 noname -0.0011 20 C16 1.2843 1.2863 -0.7774 C.3 1 noname -0.0311 21 C17 0.3575 0.1174 -1.3275 C.3 1 noname -0.0078 22 C18 0.7647 2.6516 -1.3978 C.3 1 noname -0.0369 23 C19 0.7745 -1.3009 -0.8898 C.2 1 noname -0.0924 24 C20 1.1695 -2.1881 -1.7985 C.2 1 noname -0.0973 25 H1 -3.9474 -4.9733 0.0188 H 1 noname 0.0535 26 H2 -4.8599 -3.4484 -0.0810 H 1 noname 0.0535 27 H3 -3.0970 -3.4484 -0.3269 H 1 noname 0.0535 28 H4 -1.9982 -1.7027 1.5048 H 1 noname 0.0657 29 H5 -6.0903 -2.8387 2.3338 H 1 noname 0.0650 30 H6 -6.7337 -0.4499 2.8101 H 1 noname 0.0646 31 H7 -1.8619 2.8574 3.4534 H 1 noname 0.0642 32 H8 -0.7420 -0.3192 1.7603 H 1 noname 0.0668 33 H9 -4.2998 3.3408 3.9616 H 1 noname 0.0839 34 H10 0.0494 -0.4281 3.5567 H 1 noname 0.2109 35 H11 -0.4404 2.6770 1.5746 H 1 noname 0.0497 36 H12 1.7298 2.2915 1.0898 H 1 noname 0.0286 37 H13 1.4215 0.4328 1.2096 H 1 noname 0.0286 38 H14 -1.4511 -0.3889 -0.2391 H 1 noname 0.0436 39 H15 -1.7001 0.5852 -1.8370 H 1 noname 0.0436 40 H16 -1.3557 2.8108 -1.8865 H 1 noname 0.0430 41 H17 -0.8018 3.7411 -0.3398 H 1 noname 0.0430 42 H18 2.3207 1.0764 -1.0419 H 1 noname 0.0310 43 H19 0.4794 0.0857 -2.4102 H 1 noname 0.0361 44 H20 0.7824 2.5339 -2.4813 H 1 noname 0.0282 45 H21 1.3366 3.4511 -0.9270 H 1 noname 0.0282 46 H22 0.7911 -1.7007 0.1241 H 1 noname 0.0573 47 H23 0.4689 -2.9355 -2.1709 H 1 noname 0.0534 48 H24 2.1937 -2.1678 -2.1709 H 1 noname 0.0534 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 1 8 6 9 2 9 7 8 1 10 8 10 2 11 9 11 1 12 9 12 1 13 10 13 1 14 11 13 2 15 12 14 1 16 12 15 1 17 15 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 20 17 1 22 18 21 1 23 19 22 1 24 20 21 1 25 20 22 1 26 21 23 1 27 23 24 2 28 3 25 1 29 3 26 1 30 3 27 1 31 4 28 1 32 5 29 1 33 7 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 15 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 24 47 1 51 24 48 1 @SUBSTRUCTURE 1 noname 1