@MOLECULE 50362404 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 4.9064 3.3684 -0.7245 O.3 1 noname -0.3786 2 C1 3.6587 3.6943 -0.0275 C.3 1 noname 0.0600 3 C2 4.7671 2.6186 -1.9832 C.3 1 noname 0.0600 4 C3 2.8252 2.3970 0.2530 C.3 1 noname 0.0296 5 C4 3.7204 1.4598 -1.9000 C.3 1 noname 0.0296 6 N1 3.2978 1.2727 -0.5389 N.3 1 noname -0.0535 7 C5 3.4190 0.0336 0.0074 C.2 1 noname 0.0991 8 N2 4.5740 -0.6998 -0.1501 N.2 1 noname -0.2198 9 N3 2.3717 -0.4888 0.7091 N.2 1 noname -0.2392 10 C6 4.6457 -1.9824 0.3205 C.2 1 noname 0.1075 11 C7 2.4479 -1.7306 1.2402 C.2 1 noname 0.0824 12 N4 3.5895 -2.4535 1.0479 N.2 1 noname -0.2328 13 N5 5.6770 -2.8134 -0.0624 N.3 1 noname -0.0188 14 C8 1.3866 -2.2589 1.9660 C.2 1 noname -0.0095 15 C9 6.0524 -3.9728 0.5100 C.2 1 noname -0.0306 16 C10 6.4831 -2.6441 -1.1287 C.2 1 noname -0.0686 17 C11 1.4811 -3.5367 2.5051 C.2 1 noname 0.0077 18 C12 0.2309 -1.5096 2.1527 C.2 1 noname -0.0316 19 N6 7.0775 -4.5062 -0.1721 N.2 1 noname -0.2478 20 C13 5.4362 -4.5616 1.6955 C.3 1 noname 0.0456 21 C14 7.3930 -3.6987 -1.2057 C.2 1 noname 0.0080 22 C15 0.4198 -4.0650 3.2309 C.2 1 noname 0.0110 23 C16 -0.8303 -2.0379 2.8785 C.2 1 noname -0.0394 24 O2 0.5116 -5.3059 3.7545 O.3 1 noname -0.2850 25 C17 -0.7359 -3.3156 3.4176 C.2 1 noname -0.0141 26 H1 3.9652 4.1054 0.9343 H 1 noname 0.0580 27 H2 3.0905 4.3082 -0.7265 H 1 noname 0.0580 28 H3 4.3838 3.3456 -2.6992 H 1 noname 0.0580 29 H4 5.7423 2.1586 -2.1426 H 1 noname 0.0580 30 H5 3.0048 2.1063 1.2881 H 1 noname 0.0459 31 H6 1.8076 2.5766 -0.0939 H 1 noname 0.0459 32 H7 2.8245 1.7736 -2.4357 H 1 noname 0.0459 33 H8 4.2213 0.5309 -2.1729 H 1 noname 0.0459 34 H9 6.4115 -1.7983 -1.8125 H 1 noname 0.0813 35 H10 2.3873 -4.1243 2.3587 H 1 noname 0.0657 36 H11 0.1568 -0.5076 1.7299 H 1 noname 0.0630 37 H12 5.4740 -5.6485 1.6228 H 1 noname 0.0309 38 H13 5.9770 -4.2379 2.5848 H 1 noname 0.0309 39 H14 4.3976 -4.2379 1.7639 H 1 noname 0.0309 40 H15 8.1918 -3.8597 -1.9296 H 1 noname 0.0853 41 H16 -1.7366 -1.4502 3.0248 H 1 noname 0.0623 42 H17 0.5074 -5.2500 4.7128 H 1 noname 0.2181 43 H18 -1.5681 -3.7299 3.9867 H 1 noname 0.0650 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 12 1 16 13 15 1 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 2 21 15 20 1 22 16 21 2 23 17 22 1 24 18 23 2 25 19 21 1 26 22 24 1 27 22 25 2 28 23 25 1 29 2 26 1 30 2 27 1 31 3 28 1 32 3 29 1 33 4 30 1 34 4 31 1 35 5 32 1 36 5 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 23 41 1 45 24 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1