@MOLECULE 50315216 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 0.3715 7.3720 -9.8529 O.2 1 noname -0.2749 2 C1 0.6789 6.8094 -8.7798 C.2 1 noname 0.0375 3 N1 0.8633 7.5378 -7.6703 N.3 1 noname -0.1343 4 N2 0.8241 5.4779 -8.7390 N.3 1 noname -0.0607 5 C2 1.1928 6.9347 -6.5199 C.2 1 noname -0.0025 6 C3 1.2580 4.7806 -9.8851 C.3 1 noname -0.0076 7 C4 0.7329 5.5969 -6.2918 C.2 1 noname -0.0221 8 C5 1.9877 7.6543 -5.5745 C.2 1 noname -0.0221 9 C6 1.0900 4.9631 -5.0647 C.2 1 noname -0.0110 10 C7 2.3350 7.0021 -4.3517 C.2 1 noname -0.0110 11 C8 1.8942 5.6514 -4.0804 C.2 1 noname -0.0182 12 C9 2.2726 4.9929 -2.8644 C.2 1 noname 0.0802 13 N3 3.0949 5.6127 -1.9562 N.2 1 noname -0.2426 14 N4 1.8763 3.6980 -2.5726 N.2 1 noname -0.2426 15 C10 3.5041 5.0131 -0.8056 C.2 1 noname 0.0970 16 C11 2.2740 3.0513 -1.4402 C.2 1 noname 0.0970 17 N5 3.0683 3.7647 -0.6123 N.2 1 noname -0.2296 18 N6 4.3824 5.5030 0.1285 N.3 1 noname -0.0534 19 N7 2.0487 1.7442 -1.0358 N.3 1 noname -0.0534 20 C12 5.5242 6.2654 -0.3729 C.3 1 noname 0.0325 21 C13 4.2064 5.1179 1.5450 C.3 1 noname 0.0325 22 C14 2.0919 0.6404 -2.0081 C.3 1 noname 0.0325 23 C15 1.9824 1.4905 0.4175 C.3 1 noname 0.0325 24 C16 6.6838 6.3514 0.6817 C.3 1 noname 0.0713 25 C17 5.5217 5.2956 2.3781 C.3 1 noname 0.0713 26 C18 2.7371 -0.6575 -1.3791 C.3 1 noname 0.0713 27 C19 2.7608 0.1849 0.7893 C.3 1 noname 0.0713 28 O2 6.6649 5.1536 1.4990 O.3 1 noname -0.3721 29 C20 6.4220 7.4570 1.7218 C.3 1 noname -0.0229 30 C21 5.6713 6.7444 2.8678 C.3 1 noname -0.0229 31 O3 2.1656 -0.8391 -0.0573 O.3 1 noname -0.3721 32 C22 4.2354 -0.5211 -1.0399 C.3 1 noname -0.0229 33 C23 4.2500 0.1623 0.3501 C.3 1 noname -0.0229 34 H1 0.7539 8.5414 -7.7010 H 1 noname 0.1384 35 H2 0.6122 5.0126 -7.8680 H 1 noname 0.1320 36 H3 1.1899 3.7077 -9.7051 H 1 noname 0.0397 37 H4 0.6275 5.0475 -10.7332 H 1 noname 0.0397 38 H5 2.2921 5.0475 -10.1029 H 1 noname 0.0397 39 H6 0.1270 5.0749 -7.0325 H 1 noname 0.0639 40 H7 2.3196 8.6720 -5.7802 H 1 noname 0.0639 41 H8 0.7461 3.9458 -4.8779 H 1 noname 0.0630 42 H9 2.9402 7.5386 -3.6210 H 1 noname 0.0630 43 H10 5.8945 5.6902 -1.2215 H 1 noname 0.0462 44 H11 5.1425 7.2752 -0.5239 H 1 noname 0.0462 45 H12 3.4753 5.8223 1.9416 H 1 noname 0.0462 46 H13 3.9798 4.0519 1.5229 H 1 noname 0.0462 47 H14 1.0483 0.4165 -2.2289 H 1 noname 0.0462 48 H15 2.7545 0.9873 -2.8011 H 1 noname 0.0462 49 H16 2.5040 2.3271 0.8825 H 1 noname 0.0462 50 H17 0.9284 1.3171 0.6344 H 1 noname 0.0462 51 H18 7.6304 6.4686 0.1542 H 1 noname 0.0616 52 H19 5.5364 4.5563 3.1789 H 1 noname 0.0616 53 H20 2.5506 -1.4865 -2.0619 H 1 noname 0.0616 54 H21 2.6857 0.0169 1.8636 H 1 noname 0.0616 55 H22 7.3869 7.7853 2.1081 H 1 noname 0.0294 56 H23 5.7397 8.1797 1.2743 H 1 noname 0.0294 57 H24 4.6735 7.1778 2.9365 H 1 noname 0.0294 58 H25 6.3228 6.7353 3.7417 H 1 noname 0.0294 59 H26 4.6441 -1.5251 -0.9250 H 1 noname 0.0294 60 H27 4.6785 0.1687 -1.7582 H 1 noname 0.0294 61 H28 4.5729 1.1940 0.2103 H 1 noname 0.0294 62 H29 4.7909 -0.4898 1.0359 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 19 1 20 16 17 1 21 18 20 1 22 18 21 1 23 19 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 26 32 1 35 27 33 1 36 27 31 1 37 29 30 1 38 32 33 1 39 3 34 1 40 4 35 1 41 6 36 1 42 6 37 1 43 6 38 1 44 7 39 1 45 8 40 1 46 9 41 1 47 10 42 1 48 20 43 1 49 20 44 1 50 21 45 1 51 21 46 1 52 22 47 1 53 22 48 1 54 23 49 1 55 23 50 1 56 24 51 1 57 25 52 1 58 26 53 1 59 27 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 32 59 1 65 32 60 1 66 33 61 1 67 33 62 1 @SUBSTRUCTURE 1 noname 1