@MOLECULE 50308775 51 55 1 SMALL USER_CHARGES @ATOM 1 S1 15.3764 -4.7815 1.1889 S.3 1 noname -0.2058 2 C1 13.7013 -4.3504 1.0192 C.2 1 noname 0.0458 3 C2 16.1663 -3.3333 0.5614 C.2 1 noname 0.0119 4 N1 12.6518 -5.2115 1.2807 N.3 1 noname -0.1057 5 C3 13.7878 -3.0086 0.5769 C.2 1 noname -0.0044 6 C4 15.0796 -2.4721 0.3667 C.2 1 noname -0.0204 7 C5 11.3285 -4.7205 1.1892 C.2 1 noname 0.1235 8 O1 11.1048 -3.4980 1.3228 O.2 1 noname -0.2537 9 N2 10.2531 -5.6174 0.9454 N.3 1 noname -0.1231 10 C6 8.9707 -5.1937 0.8210 C.2 1 noname -0.0032 11 C7 8.0093 -6.1611 1.2488 C.2 1 noname -0.0218 12 C8 8.6178 -3.8695 0.3896 C.2 1 noname -0.0218 13 C9 6.6499 -5.7789 1.3226 C.2 1 noname -0.0117 14 C10 7.2589 -3.5032 0.4669 C.2 1 noname -0.0117 15 C11 6.2805 -4.4443 0.9419 C.2 1 noname -0.0180 16 C12 4.9316 -4.0058 0.9654 C.2 1 noname 0.0789 17 N3 4.6465 -2.7167 0.6024 N.2 1 noname -0.2471 18 N4 3.8932 -4.8269 1.2847 N.2 1 noname -0.2317 19 C13 3.4089 -2.1859 0.5134 C.2 1 noname 0.0923 20 C14 2.6368 -4.3466 1.2317 C.2 1 noname 0.1482 21 N5 3.3127 -0.9318 0.0219 N.3 1 noname -0.0765 22 C15 2.3477 -3.0433 0.8625 C.2 1 noname 0.0325 23 N6 1.4687 -4.9476 1.4782 N.3 1 noname 0.0735 24 C16 3.2292 0.2000 0.9186 C.3 1 noname 0.0282 25 C17 3.5084 -0.7831 -1.4013 C.3 1 noname 0.0282 26 N7 1.0323 -2.9003 0.8995 N.2 1 noname -0.1451 27 N8 0.5523 -4.0536 1.2707 N.2 1 noname -0.2146 28 C18 1.2722 -6.2841 1.8823 C.3 1 noname -0.0100 29 C19 4.1294 1.3885 0.4485 C.3 1 noname 0.0599 30 C20 4.7908 0.0749 -1.6320 C.3 1 noname 0.0599 31 O2 5.1299 1.0122 -0.5522 O.3 1 noname -0.3786 32 H1 17.1822 -3.0156 0.3271 H 1 noname 0.0739 33 H2 12.8461 -6.1705 1.5311 H 1 noname 0.1393 34 H3 12.8928 -2.4107 0.4045 H 1 noname 0.0648 35 H4 15.2319 -1.4354 0.0664 H 1 noname 0.0631 36 H5 10.4088 -6.6113 0.8555 H 1 noname 0.1385 37 H6 8.3082 -7.1751 1.5147 H 1 noname 0.0639 38 H7 9.3590 -3.1637 0.0148 H 1 noname 0.0639 39 H8 5.9042 -6.4963 1.6650 H 1 noname 0.0630 40 H9 6.9665 -2.4986 0.1613 H 1 noname 0.0630 41 H10 2.1914 0.5275 0.8570 H 1 noname 0.0459 42 H11 3.6305 -0.1642 1.8643 H 1 noname 0.0459 43 H12 3.6959 -1.7878 -1.7802 H 1 noname 0.0459 44 H13 2.6487 -0.2171 -1.7600 H 1 noname 0.0459 45 H14 1.2644 -6.3371 2.9710 H 1 noname 0.0454 46 H15 0.3197 -6.6448 1.4941 H 1 noname 0.0454 47 H16 2.0807 -6.9036 1.4941 H 1 noname 0.0454 48 H17 3.4807 2.0978 -0.0655 H 1 noname 0.0580 49 H18 4.7122 1.7096 1.3118 H 1 noname 0.0580 50 H19 5.6304 -0.6197 -1.6579 H 1 noname 0.0580 51 H20 4.5872 0.7159 -2.4897 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 1 7 5 6 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 1 23 19 22 2 24 20 23 1 25 20 22 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 26 27 2 34 29 31 1 35 30 31 1 36 3 32 1 37 4 33 1 38 5 34 1 39 6 35 1 40 9 36 1 41 11 37 1 42 12 38 1 43 13 39 1 44 14 40 1 45 24 41 1 46 24 42 1 47 25 43 1 48 25 44 1 49 28 45 1 50 28 46 1 51 28 47 1 52 29 48 1 53 29 49 1 54 30 50 1 55 30 51 1 @SUBSTRUCTURE 1 noname 1