@MOLECULE 60196324 50 52 1 SMALL USER_CHARGES @ATOM 1 S1 -1.5708 -7.3651 -2.2292 S.3 1 noname -0.2392 2 O1 3.3452 -5.6929 -3.5633 O.2 1 noname -0.2744 3 N1 1.8427 -4.7888 -0.1535 N.3 1 noname -0.3027 4 N2 5.3718 -5.5923 -2.3506 N.3 1 noname -0.1310 5 C1 4.6704 -5.3525 -1.1027 C.3 1 noname 0.0245 6 C2 4.1573 -3.8770 -0.9418 C.3 1 noname -0.0237 7 C3 3.7152 -6.5140 -0.6678 C.3 1 noname -0.0237 8 C4 2.6056 -3.7660 -0.9398 C.3 1 noname -0.0003 9 C5 2.5911 -6.0266 0.2842 C.3 1 noname -0.0003 10 C6 0.6159 -5.0916 -0.9291 C.3 1 noname 0.0030 11 C7 -0.4762 -5.7733 -0.0797 C.3 1 noname 0.0380 12 C8 6.7656 -5.9203 -2.2121 C.2 1 noname -0.0207 13 C9 4.5952 -5.5035 -3.5754 C.2 1 noname 0.1334 14 C10 5.0492 -4.9431 -4.8925 C.3 1 noname 0.0189 15 C11 -1.6103 -6.2651 -0.8617 C.2 1 noname 0.0114 16 C12 7.5240 -6.2241 -3.3651 C.2 1 noname -0.0347 17 C13 7.5102 -6.0779 -0.9925 C.2 1 noname -0.0347 18 C14 5.0922 -5.9151 -6.1044 C.3 1 noname -0.0571 19 C15 -2.9560 -5.9864 -0.6086 C.2 1 noname -0.0338 20 C16 8.8696 -6.6165 -3.3394 C.2 1 noname -0.0540 21 C17 8.8737 -6.4618 -0.9443 C.2 1 noname -0.0540 22 C18 9.5533 -6.7297 -2.1334 C.2 1 noname -0.0613 23 C19 -3.8723 -6.6074 -1.4769 C.2 1 noname -0.0311 24 C20 -3.3059 -7.4169 -2.4657 C.2 1 noname -0.0022 25 H1 5.4623 -5.4370 -0.3585 H 1 noname 0.0477 26 H2 3.2701 -6.9689 -1.5526 H 1 noname 0.0296 27 H3 4.2853 -7.3161 -0.1991 H 1 noname 0.0296 28 H4 4.5531 -3.4533 -0.0187 H 1 noname 0.0296 29 H5 4.5739 -3.2503 -1.7303 H 1 noname 0.0296 30 H6 1.8832 -6.8375 0.4556 H 1 noname 0.0431 31 H7 3.1247 -5.7385 1.1899 H 1 noname 0.0431 32 H8 2.2411 -3.7513 -1.9669 H 1 noname 0.0431 33 H9 2.3061 -2.7749 -0.5991 H 1 noname 0.0431 34 H10 0.2207 -4.1708 -1.3581 H 1 noname 0.0434 35 H11 0.8574 -5.7454 -1.7672 H 1 noname 0.0434 36 H12 -0.8330 -5.0774 0.6797 H 1 noname 0.0337 37 H13 0.0133 -6.6508 0.3427 H 1 noname 0.0337 38 H14 4.4430 -4.0733 -5.1456 H 1 noname 0.0358 39 H15 6.0802 -4.6181 -4.7523 H 1 noname 0.0358 40 H16 7.1052 -6.2041 -4.2950 H 1 noname 0.0639 41 H17 7.0961 -5.9300 -0.0815 H 1 noname 0.0639 42 H18 5.4373 -5.3787 -6.9883 H 1 noname 0.0235 43 H19 4.0937 -6.3122 -6.2872 H 1 noname 0.0235 44 H20 5.7756 -6.7360 -5.8877 H 1 noname 0.0235 45 H21 -3.2568 -5.3857 0.1614 H 1 noname 0.0634 46 H22 9.3619 -6.8354 -4.1997 H 1 noname 0.0623 47 H23 9.3831 -6.5543 -0.0776 H 1 noname 0.0623 48 H24 10.5346 -7.0094 -2.1256 H 1 noname 0.0622 49 H25 -4.8797 -6.4759 -1.3870 H 1 noname 0.0631 50 H26 -3.8032 -7.9374 -3.1909 H 1 noname 0.0739 @BOND 1 1 15 1 2 1 24 1 3 2 13 2 4 3 8 1 5 3 9 1 6 3 10 1 7 4 5 1 8 4 12 1 9 4 13 1 10 5 6 1 11 5 7 1 12 5 25 1 13 6 8 1 14 6 28 1 15 6 29 1 16 7 9 1 17 7 26 1 18 7 27 1 19 8 32 1 20 8 33 1 21 9 30 1 22 9 31 1 23 10 11 1 24 10 34 1 25 10 35 1 26 11 15 1 27 11 36 1 28 11 37 1 29 12 16 2 30 12 17 1 31 13 14 1 32 14 18 1 33 14 38 1 34 14 39 1 35 15 19 2 36 16 20 1 37 16 40 1 38 17 21 2 39 17 41 1 40 18 42 1 41 18 43 1 42 18 44 1 43 19 23 1 44 19 45 1 45 20 22 2 46 20 46 1 47 21 22 1 48 21 47 1 49 22 48 1 50 23 24 2 51 23 49 1 52 24 50 1 @SUBSTRUCTURE 1 noname 1