@MOLECULE 76967985 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7592 -2.0001 -2.5803 O.3 1 noname -0.1962 2 O2 -4.7343 -0.7769 -0.9599 O.2 1 noname -0.2462 3 N1 -2.3553 -0.5861 0.3034 N.3 1 noname -0.1924 4 N2 -2.4923 -0.8390 -1.0075 N.3 1 noname -0.0358 5 C1 -0.9678 -0.2234 0.5874 C.3 1 noname 0.0440 6 C2 -0.8189 0.0518 2.0135 C.2 1 noname -0.0470 7 C3 -0.0473 -1.3798 0.1922 C.3 1 noname -0.0442 8 C4 -1.5596 1.0676 2.6064 C.2 1 noname -0.0520 9 C5 0.0637 -0.7021 2.7783 C.2 1 noname -0.0520 10 C6 -1.4178 1.3296 3.9641 C.2 1 noname -0.0592 11 C7 0.2055 -0.4401 4.1360 C.2 1 noname -0.0592 12 C8 -0.5353 0.5757 4.7289 C.2 1 noname -0.0613 13 C9 -3.6869 -1.1934 -1.5003 C.2 1 noname 0.0623 14 C10 -4.8665 -2.8745 -2.7404 C.3 1 noname 0.0550 15 C11 -4.7041 -3.6711 -4.0366 C.3 1 noname -0.0409 16 H1 -0.7004 0.6655 0.0160 H 1 noname 0.0527 17 H2 0.9872 -1.1094 0.4040 H 1 noname 0.0250 18 H3 -0.3147 -2.2686 0.7636 H 1 noname 0.0250 19 H4 -0.1584 -1.5852 -0.8724 H 1 noname 0.0250 20 H5 -2.6061 -1.4195 0.8391 H 1 noname 0.1424 21 H6 -2.2073 1.6208 2.0451 H 1 noname 0.0626 22 H7 0.6072 -1.4475 2.3432 H 1 noname 0.0626 23 H8 -1.9614 2.0750 4.3991 H 1 noname 0.0622 24 H9 0.8531 -0.9933 4.6972 H 1 noname 0.0622 25 H10 -1.7264 -0.7653 -1.5982 H 1 noname 0.1530 26 H11 -0.4312 0.7680 5.7252 H 1 noname 0.0622 27 H12 -5.7864 -2.2915 -2.7852 H 1 noname 0.0570 28 H13 -4.9124 -3.5613 -1.8952 H 1 noname 0.0570 29 H14 -5.5540 -4.3423 -4.1595 H 1 noname 0.0254 30 H15 -4.6582 -2.9843 -4.8818 H 1 noname 0.0254 31 H16 -3.7842 -4.2541 -3.9918 H 1 noname 0.0254 @BOND 1 1 13 1 2 1 14 1 3 2 13 2 4 3 4 1 5 5 3 1 6 3 20 1 7 4 13 1 8 4 25 1 9 5 6 1 10 5 7 1 11 5 16 1 12 6 8 2 13 6 9 1 14 7 17 1 15 7 18 1 16 7 19 1 17 8 10 1 18 8 21 1 19 9 11 2 20 9 22 1 21 10 12 2 22 10 23 1 23 11 12 1 24 11 24 1 25 12 26 1 26 14 15 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 15 31 1 @SUBSTRUCTURE 1 noname 1