@MOLECULE 127386 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3427 -1.6306 -0.4101 O.2 1 noname -0.2509 2 C1 -0.4592 -0.7891 -1.3271 C.2 1 noname 0.1314 3 N1 0.2801 -0.7917 -2.4699 N.3 1 noname -0.0966 4 N2 -1.3289 0.2323 -1.3109 N.3 1 noname -0.1028 5 C2 -0.1397 0.2635 -3.1941 C.2 1 noname 0.0661 6 C3 1.3044 -1.7392 -2.8782 C.3 1 noname 0.0238 7 C4 -1.1223 0.9153 -2.4425 C.2 1 noname 0.0538 8 C5 -2.2709 0.5268 -0.3039 C.3 1 noname 0.0008 9 C6 0.2155 0.7498 -4.4659 C.2 1 noname 0.0551 10 C7 2.7679 -1.2040 -2.6598 C.3 1 noname -0.0341 11 C8 1.0391 -3.2407 -2.5051 C.3 1 noname -0.0341 12 C9 -1.7291 2.1109 -2.8844 C.2 1 noname 0.0381 13 N3 1.0598 0.1272 -5.3193 N.2 1 noname -0.2133 14 C10 -0.4035 1.9702 -4.8793 C.2 1 noname 0.0304 15 C11 3.8169 -2.2430 -2.1504 C.3 1 noname -0.0252 16 C12 1.7520 -3.6371 -1.1802 C.3 1 noname -0.0252 17 N4 -1.3096 2.5837 -4.0908 N.2 1 noname -0.2293 18 C13 1.3351 0.6371 -6.5612 C.2 1 noname 0.0274 19 C14 -0.1148 2.5482 -6.1400 C.2 1 noname 0.0059 20 C15 3.2795 -3.2965 -1.1234 C.3 1 noname 0.0578 21 C16 2.2042 -0.0975 -7.4312 C.2 1 noname 0.0192 22 C17 0.7700 1.8778 -6.9895 C.2 1 noname 0.0014 23 O2 4.0107 -4.5068 -1.2855 O.3 1 noname -0.3757 24 C18 3.2524 -0.9134 -6.9111 C.2 1 noname 0.0454 25 C19 2.0874 -0.0740 -8.8617 C.2 1 noname 0.0454 26 C20 5.3892 -4.2624 -1.0485 C.3 1 noname 0.0702 27 N5 4.0760 -1.6011 -7.7494 N.2 1 noname -0.1854 28 N6 2.9386 -0.7668 -9.6638 N.2 1 noname -0.1854 29 C21 6.1752 -5.5635 -1.2227 C.3 1 noname 0.0666 30 C22 3.9399 -1.5378 -9.1169 C.2 1 noname 0.1257 31 O3 7.5538 -5.3190 -0.9857 O.3 1 noname -0.3938 32 O4 4.7817 -2.2265 -9.9167 O.3 1 noname -0.2089 33 C23 5.9049 -1.4164 -10.2308 C.3 1 noname 0.0456 34 H1 1.1175 -1.7190 -3.9518 H 1 noname 0.0476 35 H2 -2.6602 -0.4024 0.1123 H 1 noname 0.0404 36 H3 -1.7904 1.1051 0.4852 H 1 noname 0.0404 37 H4 -3.0903 1.1051 -0.7308 H 1 noname 0.0404 38 H5 3.1186 -0.9065 -3.6480 H 1 noname 0.0284 39 H6 2.6904 -0.4639 -1.8633 H 1 noname 0.0284 40 H7 -0.0301 -3.3270 -2.3117 H 1 noname 0.0284 41 H8 1.5013 -3.8404 -3.2892 H 1 noname 0.0284 42 H9 -2.4902 2.6470 -2.3174 H 1 noname 0.0857 43 H10 4.1082 -2.8160 -3.0307 H 1 noname 0.0293 44 H11 4.5617 -1.6606 -1.6082 H 1 noname 0.0293 45 H12 1.2848 -3.0289 -0.4057 H 1 noname 0.0293 46 H13 1.6899 -4.7242 -1.1309 H 1 noname 0.0293 47 H14 -0.5651 3.4910 -6.4506 H 1 noname 0.0646 48 H15 3.4860 -2.8995 -0.1295 H 1 noname 0.0602 49 H16 1.0129 2.3108 -7.9599 H 1 noname 0.0646 50 H17 3.4296 -1.0143 -5.8403 H 1 noname 0.0848 51 H18 1.3107 0.5010 -9.3660 H 1 noname 0.0848 52 H19 5.7011 -3.5720 -1.8322 H 1 noname 0.0590 53 H20 5.4561 -3.9651 -0.0020 H 1 noname 0.0590 54 H21 5.8634 -6.2539 -0.4390 H 1 noname 0.0587 55 H22 6.1083 -5.8608 -2.2692 H 1 noname 0.0587 56 H23 7.7157 -5.2903 -0.0399 H 1 noname 0.2101 57 H24 6.3767 -1.0762 -9.3090 H 1 noname 0.0536 58 H25 6.6207 -1.9975 -10.8123 H 1 noname 0.0536 59 H26 5.5796 -0.5538 -10.8123 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 20 15 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 1 30 24 27 1 31 25 28 2 32 26 29 1 33 27 30 2 34 28 30 1 35 29 31 1 36 30 32 1 37 32 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 19 47 1 52 20 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 29 54 1 59 29 55 1 60 31 56 1 61 33 57 1 62 33 58 1 63 33 59 1 @SUBSTRUCTURE 1 noname 1