@MOLECULE 25628 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 3.1040 0.3586 -0.3494 O.2 1 noname -0.1862 2 N1 2.0567 0.4820 -0.8447 N.2 1 noname -0.0254 3 C1 0.8879 0.8250 -0.0186 C.3 1 noname 0.1174 4 C2 -0.2070 -0.1530 -0.0391 C.2 1 noname -0.0289 5 C3 0.2302 2.1064 -0.5617 C.3 1 noname -0.0189 6 C4 -1.3235 0.3347 -0.7488 C.2 1 noname -0.0351 7 C5 -0.1897 -1.4200 0.5929 C.2 1 noname -0.0407 8 C6 -1.0880 1.6906 -1.2365 C.3 1 noname -0.0250 9 C7 -2.4849 -0.4652 -0.9115 C.2 1 noname -0.0306 10 C8 -1.3629 -2.2123 0.4516 C.2 1 noname -0.0349 11 C9 -2.4944 -1.7784 -0.3087 C.2 1 noname -0.0345 12 C10 -3.6289 -2.6790 -0.3329 C.2 1 noname 0.0257 13 C11 -3.7478 -4.0999 -0.3847 C.2 1 noname 0.0464 14 C12 -4.9373 -2.2211 -0.1504 C.2 1 noname -0.0690 15 N2 -5.0692 -4.3409 -0.2279 N.2 1 noname -0.3027 16 C13 -2.7854 -5.1802 -0.4978 C.2 1 noname -0.0077 17 N3 -5.7554 -3.2654 -0.0884 N.3 1 noname -0.0351 18 C14 -3.1513 -6.4565 0.0979 C.2 1 noname 0.0040 19 C15 -1.5155 -5.0147 -1.1629 C.2 1 noname 0.0040 20 C16 -7.1513 -3.2027 0.1002 C.3 1 noname -0.0186 21 C17 -2.2117 -7.5268 0.0690 C.2 1 noname 0.0066 22 C18 -0.5974 -6.1079 -1.1584 C.2 1 noname 0.0066 23 C19 -7.5276 -3.9554 1.3780 C.3 1 noname 0.0609 24 N4 -0.9976 -7.2862 -0.5472 N.2 1 noname -0.2420 25 O2 -8.9335 -3.8923 1.5679 O.3 1 noname -0.3945 26 H1 1.3099 0.8536 0.9859 H 1 noname 0.0639 27 H2 -0.0278 2.7266 0.2968 H 1 noname 0.0296 28 H3 0.8825 2.4995 -1.3415 H 1 noname 0.0296 29 H4 0.6772 -1.7657 1.1560 H 1 noname 0.0626 30 H5 -1.8920 2.3155 -0.8476 H 1 noname 0.0317 31 H6 -0.9234 1.6208 -2.3117 H 1 noname 0.0317 32 H7 -3.3361 -0.0859 -1.4770 H 1 noname 0.0632 33 H8 -1.3958 -3.1849 0.9425 H 1 noname 0.0629 34 H9 -5.2745 -1.1879 -0.0674 H 1 noname 0.0816 35 H10 -4.1247 -6.6100 0.5637 H 1 noname 0.0645 36 H11 -1.2543 -4.0803 -1.6598 H 1 noname 0.0645 37 H12 -7.3751 -2.1465 0.2496 H 1 noname 0.0514 38 H13 -7.5812 -3.7363 -0.7475 H 1 noname 0.0514 39 H14 -2.4163 -8.5039 0.5067 H 1 noname 0.0839 40 H15 0.3910 -6.0441 -1.6132 H 1 noname 0.0839 41 H16 -7.3017 -5.0110 1.2270 H 1 noname 0.0580 42 H17 -7.0956 -3.4212 2.2242 H 1 noname 0.0580 43 H18 -9.1294 -3.8835 2.5076 H 1 noname 0.2100 @BOND 1 1 2 2 2 3 2 1 3 3 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 6 8 1 10 7 10 2 11 9 11 2 12 10 11 1 13 11 12 1 14 12 13 1 15 12 14 2 16 13 15 2 17 13 16 1 18 14 17 1 19 15 17 1 20 16 18 2 21 16 19 1 22 17 20 1 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 2 27 22 24 1 28 23 25 1 29 3 26 1 30 5 27 1 31 5 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 14 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1