@MOLECULE DB04368 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 2.5553 -2.5934 -1.0706 O.2 1 noname -0.2895 2 C1 2.4181 -1.4444 -0.5804 C.2 1 noname 0.0492 3 N1 1.1417 -0.9683 -0.2752 N.3 1 noname -0.0687 4 C2 3.7365 -0.7371 -0.4966 C.3 1 noname 0.0927 5 C3 -0.0737 -1.5325 -0.8012 C.3 1 noname -0.0060 6 C4 0.8535 0.0548 0.6749 C.3 1 noname -0.0060 7 N2 3.7041 0.3544 -1.4313 N.3 1 noname -0.0703 8 C5 4.1314 -0.2839 0.9232 C.3 1 noname -0.0139 9 C6 4.7196 1.0409 -2.0388 C.2 1 noname 0.0428 10 C7 4.2233 -1.5045 1.8411 C.3 1 noname -0.0582 11 C8 5.4886 0.4209 0.8745 C.3 1 noname -0.0582 12 C9 3.0744 0.6817 1.4628 C.3 1 noname -0.0582 13 O2 5.9161 0.7949 -1.7860 O.2 1 noname -0.2946 14 C10 4.3462 2.1952 -2.9093 C.3 1 noname 0.0482 15 C11 4.0476 3.4320 -2.0250 C.3 1 noname 0.0430 16 C12 5.4252 2.6693 -3.9098 C.3 1 noname -0.0408 17 N3 2.9147 3.3715 -1.1345 N.3 1 noname 0.0153 18 C13 5.5107 1.8335 -5.1944 C.3 1 noname -0.0528 19 O3 2.9626 4.1007 -0.0731 O.3 1 noname -0.3152 20 C14 1.7430 2.7635 -1.2347 C.2 1 noname 0.0799 21 C15 6.8058 2.1955 -5.9302 C.3 1 noname -0.0561 22 O4 1.3081 2.0505 -2.1299 O.2 1 noname -0.2870 23 C16 6.9096 1.3716 -7.2153 C.3 1 noname -0.0654 24 H1 4.5182 -1.4221 -0.8248 H 1 noname 0.0572 25 H2 -0.7211 -1.8330 0.0226 H 1 noname 0.0399 26 H3 -0.5849 -0.7886 -1.4123 H 1 noname 0.0399 27 H4 0.1645 -2.4031 -1.4123 H 1 noname 0.0399 28 H5 0.9657 -0.3436 1.6832 H 1 noname 0.0399 29 H6 1.5439 0.8865 0.5339 H 1 noname 0.0399 30 H7 -0.1694 0.4039 0.5339 H 1 noname 0.0399 31 H8 2.7996 0.7040 -1.7137 H 1 noname 0.1318 32 H9 4.1988 -1.1796 2.8812 H 1 noname 0.0236 33 H10 3.3808 -2.1685 1.6480 H 1 noname 0.0236 34 H11 5.1557 -2.0350 1.6480 H 1 noname 0.0236 35 H12 5.8399 0.6033 1.8900 H 1 noname 0.0236 36 H13 6.2065 -0.2091 0.3493 H 1 noname 0.0236 37 H14 5.3862 1.3705 0.3493 H 1 noname 0.0236 38 H15 3.0910 0.6665 2.5526 H 1 noname 0.0236 39 H16 3.2898 1.6903 1.1102 H 1 noname 0.0236 40 H17 2.0893 0.3761 1.1102 H 1 noname 0.0236 41 H18 3.5003 1.7870 -3.4625 H 1 noname 0.0411 42 H19 4.8951 3.5381 -1.3478 H 1 noname 0.0468 43 H20 3.7896 4.2427 -2.7064 H 1 noname 0.0468 44 H21 5.1183 3.6654 -4.2288 H 1 noname 0.0275 45 H22 6.3812 2.5291 -3.4053 H 1 noname 0.0275 46 H23 5.5996 0.7906 -4.8900 H 1 noname 0.0267 47 H24 4.6848 2.1463 -5.8331 H 1 noname 0.0267 48 H25 2.9976 3.5355 0.7021 H 1 noname 0.2383 49 H26 1.0055 2.8684 -0.4390 H 1 noname 0.1255 50 H27 6.7155 3.2389 -6.2325 H 1 noname 0.0264 51 H28 7.6304 1.8831 -5.2894 H 1 noname 0.0264 52 H29 6.8897 0.3100 -6.9689 H 1 noname 0.0230 53 H30 6.0694 1.6090 -7.8679 H 1 noname 0.0230 54 H31 7.8436 1.6090 -7.7246 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 8 12 1 12 9 13 2 13 9 14 1 14 14 15 1 15 14 16 1 16 15 17 1 17 16 18 1 18 17 19 1 19 17 20 1 20 18 21 1 21 20 22 2 22 21 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 5 27 1 27 6 28 1 28 6 29 1 29 6 30 1 30 7 31 1 31 10 32 1 32 10 33 1 33 10 34 1 34 11 35 1 35 11 36 1 36 11 37 1 37 12 38 1 38 12 39 1 39 12 40 1 40 14 41 1 41 15 42 1 42 15 43 1 43 16 44 1 44 16 45 1 45 18 46 1 46 18 47 1 47 19 48 1 48 20 49 1 49 21 50 1 50 21 51 1 51 23 52 1 52 23 53 1 53 23 54 1 @SUBSTRUCTURE 1 noname 1