@MOLECULE DB06694 42 43 1 SMALL USER_CHARGES @ATOM 1 N1 -3.0193 -1.8296 -0.4099 N.2 1 noname -0.2674 2 C1 -1.9869 -1.1085 -0.3003 C.2 1 noname -0.0723 3 C2 -3.5234 -1.8223 -1.6783 C.3 1 noname 0.0534 4 N2 -1.6618 -0.5350 -1.4361 N.3 1 noname -0.1303 5 C3 -1.2979 -0.9754 0.9500 C.3 1 noname 0.0254 6 C4 -2.5690 -0.8984 -2.4461 C.3 1 noname 0.0208 7 C5 -0.1326 -0.0998 0.8655 C.2 1 noname -0.0692 8 C6 1.1328 -0.6720 0.4968 C.2 1 noname -0.0555 9 C7 -0.3132 1.3090 1.0829 C.2 1 noname -0.0555 10 C8 2.2568 0.1954 0.3502 C.2 1 noname -0.0745 11 C9 1.2659 -2.1092 0.2768 C.3 1 noname -0.0004 12 C10 0.8140 2.1720 0.9351 C.2 1 noname -0.0745 13 C11 -1.6211 1.8460 1.4471 C.3 1 noname -0.0004 14 C12 2.0694 1.5922 0.5795 C.2 1 noname -0.0585 15 C13 3.2240 2.4753 0.4431 C.3 1 noname 0.0152 16 C14 3.9360 2.5960 1.7919 C.3 1 noname -0.0561 17 C15 2.7566 3.8591 -0.0125 C.3 1 noname -0.0561 18 C16 4.1893 1.8964 -0.5932 C.3 1 noname -0.0561 19 H1 -3.4252 -2.8423 -2.0498 H 1 noname 0.0528 20 H2 -4.5078 -1.3592 -1.6109 H 1 noname 0.0528 21 H3 -0.8604 0.0742 -1.5180 H 1 noname 0.1293 22 H4 -2.0014 -0.4867 1.6241 H 1 noname 0.0392 23 H5 -0.9188 -1.9699 1.1853 H 1 noname 0.0392 24 H6 -2.0139 -1.4762 -3.1851 H 1 noname 0.0451 25 H7 -3.0965 0.0070 -2.7463 H 1 noname 0.0451 26 H8 3.2337 -0.1989 0.0703 H 1 noname 0.0628 27 H9 1.3134 -2.6210 1.2380 H 1 noname 0.0280 28 H10 0.4057 -2.4718 -0.2859 H 1 noname 0.0280 29 H11 2.1781 -2.3077 -0.2859 H 1 noname 0.0280 30 H12 0.7186 3.2467 1.0898 H 1 noname 0.0628 31 H13 -1.7095 1.8823 2.5329 H 1 noname 0.0280 32 H14 -1.7272 2.8516 1.0401 H 1 noname 0.0280 33 H15 -2.4032 1.2050 1.0401 H 1 noname 0.0280 34 H16 4.1430 1.6002 2.1839 H 1 noname 0.0239 35 H17 4.8733 3.1369 1.6609 H 1 noname 0.0239 36 H18 3.2992 3.1369 2.4918 H 1 noname 0.0239 37 H19 2.5476 4.4776 0.8604 H 1 noname 0.0239 38 H20 3.5377 4.3276 -0.6112 H 1 noname 0.0239 39 H21 1.8513 3.7580 -0.6112 H 1 noname 0.0239 40 H22 5.0154 1.4009 -0.0833 H 1 noname 0.0239 41 H23 3.6623 1.1747 -1.2174 H 1 noname 0.0239 42 H24 4.5778 2.7011 -1.2174 H 1 noname 0.0239 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 6 1 7 5 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 12 14 1 16 14 15 1 17 15 16 1 18 15 17 1 19 15 18 1 20 3 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 13 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 @SUBSTRUCTURE 1 noname 1