@MOLECULE 15981 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9154 -0.7706 -2.2888 O.2 1 noname -0.2586 2 C1 -0.0280 -0.9636 -1.4299 C.2 1 noname 0.0857 3 O2 0.7784 -2.0423 -1.5230 O.3 1 noname -0.2183 4 C2 0.1284 -0.0677 -0.3787 C.2 1 noname -0.0056 5 C3 1.1449 -0.2833 0.6106 C.2 1 noname 0.0206 6 C4 -0.7216 1.0757 -0.2742 C.2 1 noname -0.0082 7 N1 2.2148 -1.0592 0.2835 N.3 1 noname 0.0148 8 C5 1.2284 0.5372 1.7846 C.2 1 noname -0.0411 9 C6 -0.5520 1.9476 0.8496 C.2 1 noname -0.0656 10 C7 3.3125 -0.5813 -0.4082 C.2 1 noname 0.0507 11 C8 0.3844 1.6839 1.9011 C.2 1 noname -0.0367 12 N2 4.3360 -1.4591 -0.6832 N.2 1 noname -0.1979 13 C9 3.3907 0.7834 -0.8296 C.2 1 noname -0.0106 14 C10 5.4727 -1.1093 -1.3590 C.2 1 noname 0.1181 15 C11 4.5671 1.1421 -1.5280 C.2 1 noname 0.0197 16 O3 6.4625 -1.9906 -1.6158 O.3 1 noname -0.2066 17 N3 5.5337 0.2036 -1.7571 N.2 1 noname -0.2234 18 C12 6.2208 -2.6234 -2.8639 C.3 1 noname 0.0566 19 C13 7.3426 -3.6223 -3.1550 C.3 1 noname -0.0289 20 C14 7.0821 -4.3041 -4.4997 C.3 1 noname -0.0513 21 C15 8.2039 -5.3029 -4.7908 C.3 1 noname -0.0561 22 C16 7.9435 -5.9847 -6.1355 C.3 1 noname -0.0654 23 H1 1.0070 -2.3480 -0.6422 H 1 noname 0.2216 24 H2 -1.4792 1.2774 -1.0315 H 1 noname 0.0631 25 H3 2.1933 -2.0288 0.5655 H 1 noname 0.1357 26 H4 1.9284 0.2909 2.5830 H 1 noname 0.0639 27 H5 -1.1611 2.8498 0.9071 H 1 noname 0.0622 28 H6 0.4532 2.3400 2.7688 H 1 noname 0.0623 29 H7 2.6005 1.5072 -0.6302 H 1 noname 0.0672 30 H8 4.7310 2.1554 -1.8947 H 1 noname 0.0842 31 H9 5.2955 -3.1841 -2.7312 H 1 noname 0.0573 32 H10 6.2746 -1.8288 -3.6080 H 1 noname 0.0573 33 H11 8.2586 -3.0424 -3.2684 H 1 noname 0.0290 34 H12 7.2794 -4.3977 -2.3916 H 1 noname 0.0290 35 H13 6.1661 -4.8839 -4.3863 H 1 noname 0.0267 36 H14 7.1453 -3.5286 -5.2631 H 1 noname 0.0267 37 H15 9.1199 -4.7231 -4.9042 H 1 noname 0.0264 38 H16 8.1407 -6.0783 -4.0274 H 1 noname 0.0264 39 H17 7.9687 -7.0666 -6.0052 H 1 noname 0.0230 40 H18 6.9643 -5.6866 -6.5104 H 1 noname 0.0230 41 H19 8.7118 -5.6866 -6.8489 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 2 11 9 11 1 12 10 12 2 13 10 13 1 14 12 14 1 15 13 15 2 16 14 16 1 17 14 17 2 18 15 17 1 19 16 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 3 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 11 28 1 30 13 29 1 31 15 30 1 32 18 31 1 33 18 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 @SUBSTRUCTURE 1 noname 1