@MOLECULE 91617812 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5889 -4.0681 -6.1465 O.3 1 noname -0.3897 2 O2 -0.4110 2.5719 -4.1885 O.2 1 noname -0.2878 3 N1 -0.9470 3.3167 -6.4443 N.3 1 noname -0.0503 4 N2 0.7763 0.6930 -6.5215 N.3 1 noname -0.3198 5 N3 -4.2174 4.5592 -6.2319 N.1 1 noname -0.1888 6 C1 -1.1031 -0.3481 -5.1759 C.3 1 noname -0.0028 7 C2 -1.6509 -2.8648 -5.3956 C.3 1 noname 0.0660 8 C3 -0.9228 -1.9645 -3.1085 C.3 1 noname -0.0378 9 C4 -3.2705 -1.3424 -4.1083 C.3 1 noname -0.0378 10 C5 -0.9884 -1.6347 -6.1059 C.3 1 noname -0.0164 11 C6 -0.3078 -0.7147 -3.8483 C.3 1 noname -0.0425 12 C7 -2.6063 -0.0785 -4.7539 C.3 1 noname -0.0425 13 C8 -3.1501 -2.5243 -5.1303 C.3 1 noname -0.0212 14 C9 -0.8224 -3.1563 -4.0948 C.3 1 noname -0.0212 15 C10 -2.4527 -1.6778 -2.7959 C.3 1 noname -0.0473 16 C11 -0.5938 0.8823 -6.0109 C.3 1 noname 0.0850 17 C12 0.0766 3.4976 -7.4904 C.3 1 noname 0.0218 18 C13 -0.0632 4.8733 -8.1186 C.3 1 noname -0.0212 19 C14 -0.4623 3.6208 -8.9161 C.3 1 noname -0.0323 20 C15 -0.6247 2.3084 -5.3916 C.2 1 noname 0.0565 21 C16 -1.0451 5.6077 -7.1894 C.3 1 noname -0.0192 22 C17 -1.5351 4.6353 -6.0978 C.3 1 noname 0.1049 23 C18 -3.0713 4.5917 -6.1746 C.1 1 noname 0.0743 24 H1 -0.3608 -2.1836 -2.2007 H 1 noname 0.0304 25 H2 -4.3126 -1.1268 -3.8724 H 1 noname 0.0304 26 H3 -1.4951 -1.4454 -7.0522 H 1 noname 0.0302 27 H4 0.0628 -1.8262 -6.3217 H 1 noname 0.0302 28 H5 -3.1801 0.2266 -5.6289 H 1 noname 0.0276 29 H6 -2.6454 0.7639 -4.0634 H 1 noname 0.0276 30 H7 -0.3091 0.1428 -3.1754 H 1 noname 0.0276 31 H8 0.7339 -0.9235 -4.0922 H 1 noname 0.0276 32 H9 -3.6571 -3.4028 -4.7313 H 1 noname 0.0298 33 H10 -3.6654 -2.2856 -6.0607 H 1 noname 0.0298 34 H11 -1.2040 -4.0578 -3.6154 H 1 noname 0.0298 35 H12 0.2196 -3.3517 -4.3481 H 1 noname 0.0298 36 H13 -2.8923 -2.5466 -2.3058 H 1 noname 0.0272 37 H14 -2.5298 -0.8362 -2.1076 H 1 noname 0.0272 38 H15 -1.2367 0.9483 -6.9002 H 1 noname 0.0565 39 H16 1.1123 3.1688 -7.3630 H 1 noname 0.0475 40 H17 0.9047 5.3201 -8.3502 H 1 noname 0.0320 41 H18 -1.5469 3.5134 -8.9051 H 1 noname 0.0286 42 H19 0.2268 3.1086 -9.5876 H 1 noname 0.0286 43 H20 -1.8973 5.9626 -7.7689 H 1 noname 0.0297 44 H21 -0.5747 6.4717 -6.7200 H 1 noname 0.0297 45 H22 -1.2283 4.9969 -5.1126 H 1 noname 0.0634 46 H23 -2.0520 -3.9440 -7.0012 H 1 noname 0.2108 47 H24 0.8036 -0.1299 -7.1269 H 1 noname 0.1191 48 H25 1.0580 1.5180 -7.0550 H 1 noname 0.1191 @BOND 1 1 7 1 2 1 46 1 3 2 20 2 4 3 17 1 5 3 20 1 6 3 22 1 7 16 4 1 8 4 47 1 9 4 48 1 10 5 23 3 11 6 10 1 12 6 11 1 13 6 12 1 14 6 16 1 15 7 10 1 16 7 13 1 17 7 14 1 18 8 11 1 19 8 14 1 20 8 15 1 21 8 24 1 22 9 12 1 23 9 13 1 24 9 15 1 25 9 25 1 26 10 26 1 27 10 27 1 28 11 30 1 29 11 31 1 30 12 28 1 31 12 29 1 32 13 32 1 33 13 33 1 34 14 34 1 35 14 35 1 36 15 36 1 37 15 37 1 38 16 20 1 39 16 38 1 40 17 18 1 41 17 19 1 42 17 39 1 43 18 19 1 44 18 21 1 45 18 40 1 46 19 41 1 47 19 42 1 48 21 22 1 49 21 43 1 50 21 44 1 51 22 23 1 52 22 45 1 @SUBSTRUCTURE 1 noname 1