@MOLECULE HT2LIG000743 47 49 1 SMALL USER_CHARGES @ATOM 1 C1 2.1994 5.8513 0.2864 C.3 1 UNK 0.0000 2 N2 0.9515 5.0953 0.2506 N.pl3 1 UNK 0.0000 3 C3 -0.3170 5.8098 0.1482 C.3 1 UNK 0.0000 4 C4 0.9792 3.6820 0.2007 C.ar 1 UNK 0.0000 5 C5 -0.2137 2.9292 0.0843 C.ar 1 UNK 0.0000 6 C6 -0.1848 1.5215 0.0394 C.ar 1 UNK 0.0000 7 C7 1.0318 0.8135 0.1010 C.ar 1 UNK 0.0000 8 C8 2.2243 1.5615 0.2184 C.ar 1 UNK 0.0000 9 C9 2.2000 2.9690 0.2703 C.ar 1 UNK 0.0000 10 C10 1.0795 -0.6620 0.0700 C.ar 1 UNK 0.0000 11 N11 2.2833 -1.2844 -0.2562 N.2 1 UNK 0.0000 12 C12 2.0932 -2.5900 -0.1224 C.ar 1 UNK 0.0000 13 C13 2.9684 -3.6954 -0.2901 C.ar 1 UNK 0.0000 14 C14 2.5220 -4.9712 -0.0318 C.ar 1 UNK 0.0000 15 C15 1.1945 -5.1844 0.4086 C.ar 1 UNK 0.0000 16 C16 0.3391 -4.1163 0.5658 C.ar 1 UNK 0.0000 17 N17 0.7657 -2.8516 0.2830 N.pl3 1 UNK 0.0000 18 C18 0.1160 -1.6197 0.3332 C.ar 1 UNK 0.0000 19 N19 -1.2410 -1.5157 0.7015 N.pl3 1 UNK 0.0000 20 C20 -2.3426 -1.9156 -0.1854 C.3 1 UNK 0.0000 21 C21 -3.1052 -0.6601 -0.6375 C.3 1 UNK 0.0000 22 C22 -3.3080 -2.7995 0.6203 C.3 1 UNK 0.0000 23 C23 -1.8947 -2.6663 -1.4591 C.3 1 UNK 0.0000 24 H24 2.8163 5.6173 -0.5823 H 1 UNK 0.0000 25 H25 2.7649 5.6196 1.1900 H 1 UNK 0.0000 26 H26 2.0176 6.9261 0.2803 H 1 UNK 0.0000 27 H27 -0.1772 6.8880 0.2278 H 1 UNK 0.0000 28 H28 -0.7946 5.6088 -0.8116 H 1 UNK 0.0000 29 H29 -0.9965 5.5105 0.9473 H 1 UNK 0.0000 30 H30 -1.1763 3.4124 0.0276 H 1 UNK 0.0000 31 H31 -1.1136 0.9913 -0.0470 H 1 UNK 0.0000 32 H32 3.1751 1.0529 0.2783 H 1 UNK 0.0000 33 H33 3.1440 3.4815 0.3676 H 1 UNK 0.0000 34 H34 3.9867 -3.5044 -0.6084 H 1 UNK 0.0000 35 H35 3.1991 -5.8128 -0.1524 H 1 UNK 0.0000 36 H36 0.8464 -6.1903 0.6284 H 1 UNK 0.0000 37 H37 -0.6818 -4.1977 0.9130 H 1 UNK 0.0000 38 H38 -1.4259 -0.6272 1.1506 H 1 UNK 0.0000 39 H39 -2.5136 -0.0552 -1.3244 H 1 UNK 0.0000 40 H40 -3.3998 -0.0341 0.2052 H 1 UNK 0.0000 41 H41 -4.0183 -0.9244 -1.1723 H 1 UNK 0.0000 42 H42 -3.6837 -2.2771 1.5014 H 1 UNK 0.0000 43 H43 -4.1726 -3.0912 0.0226 H 1 UNK 0.0000 44 H44 -2.8339 -3.7164 0.9663 H 1 UNK 0.0000 45 H45 -2.7427 -2.8417 -2.1222 H 1 UNK 0.0000 46 H46 -1.1608 -2.0976 -2.0314 H 1 UNK 0.0000 47 H47 -1.4752 -3.6465 -1.2476 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 4 1 7 3 27 1 8 3 28 1 9 3 29 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 30 1 14 6 7 ar 15 6 31 1 16 7 8 ar 17 7 10 1 18 8 9 ar 19 8 32 1 20 9 33 1 21 10 18 ar 22 10 11 ar 23 11 12 ar 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 34 1 28 14 15 ar 29 14 35 1 30 15 16 ar 31 15 36 1 32 16 17 ar 33 16 37 1 34 17 18 ar 35 18 19 1 36 19 20 1 37 19 38 1 38 20 21 1 39 20 22 1 40 20 23 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT