@MOLECULE 76967986 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -4.4614 -1.2551 0.7873 O.3 1 noname -0.1962 2 O2 -4.3630 -0.4387 -1.3095 O.2 1 noname -0.2462 3 N1 -1.6726 -0.6639 -1.2520 N.3 1 noname -0.1924 4 N2 -2.5029 -1.3699 -0.4690 N.3 1 noname -0.0358 5 C1 -0.3372 -1.2572 -1.2062 C.3 1 noname 0.0440 6 C2 0.1564 -1.2391 0.1677 C.2 1 noname -0.0470 7 C3 0.6094 -0.4523 -2.0989 C.3 1 noname -0.0442 8 C4 0.3030 -0.0301 0.8377 C.2 1 noname -0.0520 9 C5 0.4799 -2.4309 0.8057 C.2 1 noname -0.0520 10 C6 0.7730 -0.0129 2.1457 C.2 1 noname -0.0592 11 C7 0.9499 -2.4137 2.1137 C.2 1 noname -0.0592 12 C8 1.0964 -1.2047 2.7837 C.2 1 noname -0.0613 13 C9 -3.7879 -1.0070 -0.3561 C.2 1 noname 0.0623 14 C10 -5.5143 -0.3927 1.1925 C.3 1 noname 0.0550 15 C11 -6.1059 -0.8949 2.5111 C.3 1 noname -0.0409 16 H1 -0.3846 -2.2865 -1.5617 H 1 noname 0.0527 17 H2 1.6050 -0.8946 -2.0647 H 1 noname 0.0250 18 H3 0.2409 -0.4658 -3.1246 H 1 noname 0.0250 19 H4 0.6567 0.5770 -1.7433 H 1 noname 0.0250 20 H5 -2.0182 -0.6765 -2.2138 H 1 noname 0.1424 21 H6 0.0656 0.8445 0.3695 H 1 noname 0.0626 22 H7 0.3724 -3.3181 0.3141 H 1 noname 0.0626 23 H8 0.8805 0.8743 2.6374 H 1 noname 0.0622 24 H9 1.1872 -3.2883 2.5819 H 1 noname 0.0622 25 H10 -2.1729 -2.1429 0.0152 H 1 noname 0.1530 26 H11 1.4413 -1.1920 3.7436 H 1 noname 0.0622 27 H12 -6.2901 -0.3819 0.4270 H 1 noname 0.0570 28 H13 -5.1251 0.6162 1.3298 H 1 noname 0.0570 29 H14 -6.9140 -0.2329 2.8222 H 1 noname 0.0254 30 H15 -6.4950 -1.9038 2.3739 H 1 noname 0.0254 31 H16 -5.3300 -0.9057 3.2767 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