@MOLECULE 50394181 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 -2.7798 5.7553 5.4680 S 1 noname -0.1216 2 O1 -1.9880 5.5646 6.8336 O.2 1 noname -0.1996 3 O2 -2.7977 7.2962 5.0765 O.2 1 noname -0.1996 4 N1 -4.4054 5.1892 5.6593 N.3 1 noname -0.0106 5 C1 -1.9979 4.8515 4.2170 C.2 1 noname 0.0183 6 C2 -2.7214 4.4319 3.1069 C.2 1 noname 0.0165 7 C3 -0.6462 4.5451 4.3221 C.2 1 noname -0.0075 8 C4 -2.0932 3.7058 2.1018 C.2 1 noname -0.0050 9 C5 -0.0180 3.8190 3.3171 C.2 1 noname -0.0369 10 N2 -2.7907 3.3012 1.0315 N.3 1 noname 0.0324 11 C6 -0.7415 3.3993 2.2069 C.2 1 noname -0.0250 12 C7 -1.9842 2.6245 0.2025 C.2 1 noname 0.0891 13 N3 -1.8084 1.2687 0.2943 N.2 1 noname -0.2202 14 N4 -1.2761 3.2399 -0.7981 N.2 1 noname -0.2331 15 C8 -0.9866 0.5317 -0.5419 C.2 1 noname 0.0290 16 C9 -0.4313 2.6014 -1.6714 C.2 1 noname 0.0129 17 C10 -0.9250 -0.8998 -0.3566 C.2 1 noname -0.0141 18 C11 -0.2454 1.2044 -1.5738 C.2 1 noname -0.0161 19 C12 -1.0917 -1.4546 0.9528 C.2 1 noname -0.0087 20 C13 -0.7133 -1.7791 -1.4776 C.2 1 noname -0.0334 21 C14 -1.0300 -2.8833 1.0720 C.2 1 noname 0.0325 22 C15 -0.6778 -3.1844 -1.3369 C.2 1 noname 0.0003 23 N5 -0.8422 -3.6518 -0.0555 N.2 1 noname -0.2573 24 N6 -1.0277 -3.5378 2.2785 N.3 1 noname -0.0986 25 C16 -2.2465 -3.9499 2.9656 C.3 1 noname 0.0045 26 C17 0.2602 -4.0104 2.7578 C.3 1 noname 0.0045 27 C18 -2.2513 -5.4320 3.4860 C.3 1 noname -0.0399 28 C19 0.3281 -5.5679 2.7579 C.3 1 noname -0.0399 29 C20 -0.9929 -6.2980 3.1405 C.3 1 noname -0.0508 30 H1 -5.1671 5.8502 5.7150 H 1 noname 0.1404 31 H2 -4.5918 4.1981 5.7150 H 1 noname 0.1404 32 H3 -3.7814 4.6722 3.0244 H 1 noname 0.0656 33 H4 -0.0788 4.8742 5.1927 H 1 noname 0.0639 34 H5 1.0420 3.5787 3.3995 H 1 noname 0.0623 35 H6 -3.7724 3.4788 0.8741 H 1 noname 0.1373 36 H7 -0.2488 2.8299 1.4187 H 1 noname 0.0639 37 H8 0.0828 3.1932 -2.4288 H 1 noname 0.0841 38 H9 0.4273 0.6788 -2.2516 H 1 noname 0.0661 39 H10 -1.2582 -0.8171 1.8211 H 1 noname 0.0663 40 H11 -0.5738 -1.3632 -2.4755 H 1 noname 0.0645 41 H12 -0.5317 -3.8705 -2.1712 H 1 noname 0.0840 42 H13 -2.2872 -3.3042 3.8429 H 1 noname 0.0435 43 H14 -3.0192 -3.8786 2.2002 H 1 noname 0.0435 44 H15 0.9848 -3.6483 2.0285 H 1 noname 0.0435 45 H16 0.3170 -3.6774 3.7942 H 1 noname 0.0435 46 H17 -2.2555 -5.3554 4.5733 H 1 noname 0.0280 47 H18 -3.0811 -5.9155 2.9705 H 1 noname 0.0280 48 H19 0.5268 -5.8507 1.7241 H 1 noname 0.0280 49 H20 1.0405 -5.8282 3.5407 H 1 noname 0.0280 50 H21 -0.7572 -6.8314 4.0614 H 1 noname 0.0267 51 H22 -1.2712 -6.8534 2.2449 H 1 noname 0.0267 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 23 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 4 30 1 34 4 31 1 35 6 32 1 36 7 33 1 37 9 34 1 38 10 35 1 39 11 36 1 40 16 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 22 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1