@MOLECULE 90479575 34 35 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3552 0.0435 -1.8678 O.2 1 noname 0.0000 2 N1 2.5535 -0.4426 0.1912 N.3 1 noname 0.0000 3 C1 0.5814 1.1944 0.0123 C.3 1 noname 0.0000 4 C2 2.1401 0.9667 -0.0706 C.3 1 noname 0.0000 5 C3 0.5468 -0.6194 1.8548 C.3 1 noname 0.0000 6 C4 2.0077 -1.0402 1.4570 C.3 1 noname 0.0000 7 C5 -0.0288 0.0622 0.7174 C.2 1 noname 0.0000 8 C6 -0.2154 1.2209 -1.3309 C.3 1 noname 0.0000 9 C7 4.0129 -0.5285 0.2014 C.3 1 noname 0.0000 10 C8 1.9858 -1.2334 -0.8996 C.3 1 noname 0.0000 11 C9 -1.0817 -0.4575 0.1033 C.2 1 noname 0.0000 12 C10 -1.3691 0.2225 -1.1208 C.2 1 noname 0.0000 13 C11 -0.2762 -1.8700 2.1701 C.3 1 noname 0.0000 14 C12 -0.9083 2.5248 -1.7867 C.3 1 noname 0.0000 15 H1 0.4345 2.1233 0.5678 H 1 noname 0.0000 16 H2 2.5006 1.2747 -1.0521 H 1 noname 0.0000 17 H3 2.5895 1.5692 0.7187 H 1 noname 0.0000 18 H4 0.6404 0.0917 2.6757 H 1 noname 0.0000 19 H5 2.0705 -2.1270 1.4023 H 1 noname 0.0000 20 H6 2.6373 -0.7232 2.2884 H 1 noname 0.0000 21 H7 0.4100 0.9010 -2.1633 H 1 noname 0.0000 22 H8 2.2536 -2.2815 -0.7662 H 1 noname 0.0000 23 H9 0.9005 -1.1323 -0.8951 H 1 noname 0.0000 24 H10 2.3799 -0.8759 -1.8509 H 1 noname 0.0000 25 H11 4.3149 -1.5582 0.3927 H 1 noname 0.0000 26 H12 4.4025 -0.2092 -0.7652 H 1 noname 0.0000 27 H13 4.4094 0.1179 0.9845 H 1 noname 0.0000 28 H14 -1.6052 -1.2230 0.4498 H 1 noname 0.0000 29 H15 -1.2895 -1.5781 2.4460 H 1 noname 0.0000 30 H16 -0.3101 -2.5138 1.2912 H 1 noname 0.0000 31 H17 0.1847 -2.4092 2.9978 H 1 noname 0.0000 32 H18 -1.4116 2.3552 -2.7386 H 1 noname 0.0000 33 H19 -1.6400 2.8284 -1.0380 H 1 noname 0.0000 34 H20 -0.1622 3.3105 -1.9051 H 1 noname 0.0000 @BOND 1 1 12 2 2 2 4 1 3 2 6 1 4 2 9 1 5 2 10 1 6 3 4 1 7 3 7 1 8 3 8 1 9 3 15 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 7 1 14 5 13 1 15 5 18 1 16 6 19 1 17 6 20 1 18 7 11 2 19 8 12 1 20 8 14 1 21 8 21 1 22 9 25 1 23 9 26 1 24 9 27 1 25 10 22 1 26 10 23 1 27 10 24 1 28 11 12 1 29 11 28 1 30 13 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 14 34 1 @SUBSTRUCTURE 1 noname 1