@MOLECULE HT2LIG000268 48 52 1 SMALL USER_CHARGES @ATOM 1 C1 1.2089 -5.1964 1.1219 C.3 1 UNK 0.0000 2 C2 0.4537 -5.8860 -0.0254 C.3 1 UNK 0.0000 3 C3 -0.7058 -5.0666 -0.6190 C.3 1 UNK 0.0000 4 C4 -0.2179 -3.8672 -1.4503 C.3 1 UNK 0.0000 5 C5 -0.0169 -2.5585 -0.6601 C.3 1 UNK 0.0000 6 C6 0.6721 -2.7243 0.7138 C.3 1 UNK 0.0000 7 C7 1.7680 -3.8013 0.7852 C.3 1 UNK 0.0000 8 N8 -1.2983 -1.8778 -0.5095 N.pl3 1 UNK 0.0000 9 C9 -1.3839 -0.5523 -0.2644 C.ar 1 UNK 0.0000 10 N10 -0.2993 0.2634 -0.3342 N.ar 1 UNK 0.0000 11 C11 -0.4307 1.5660 -0.0749 C.ar 1 UNK 0.0000 12 N12 0.7375 2.2853 -0.1863 N.pl3 1 UNK 0.0000 13 C13 1.0382 3.6448 -0.0556 C.ar 1 UNK 0.0000 14 C14 0.5101 4.4036 1.0104 C.ar 1 UNK 0.0000 15 C15 0.8196 5.7709 1.1338 C.ar 1 UNK 0.0000 16 C16 1.6587 6.4132 0.2034 C.ar 1 UNK 0.0000 17 N17 2.0303 7.7536 0.2141 N.2 1 UNK 0.0000 18 C18 2.8325 7.9954 -0.8279 C.2 1 UNK 0.0000 19 S19 3.2081 6.6401 -1.8924 S.3 1 UNK 0.0000 20 C20 2.1935 5.6305 -0.8632 C.ar 1 UNK 0.0000 21 C21 1.8927 4.2623 -0.9902 C.ar 1 UNK 0.0000 22 N22 -1.5345 2.2417 0.2562 N.ar 1 UNK 0.0000 23 C23 -2.6146 1.4216 0.3150 C.ar 1 UNK 0.0000 24 N24 -3.9179 1.7497 0.6184 N.pl3 1 UNK 0.0000 25 C25 -4.6310 0.5758 0.5485 C.ar 1 UNK 0.0000 26 N26 -3.9216 -0.4761 0.2311 N.2 1 UNK 0.0000 27 C27 -2.6328 0.0247 0.0728 C.ar 1 UNK 0.0000 28 H28 -4.2086 2.6913 0.8341 H 1 UNK 0.0000 29 H29 2.0377 -5.8412 1.4177 H 1 UNK 0.0000 30 H30 0.5636 -5.1311 1.9991 H 1 UNK 0.0000 31 H31 1.1555 -6.1547 -0.8160 H 1 UNK 0.0000 32 H32 0.0578 -6.8319 0.3473 H 1 UNK 0.0000 33 H33 -1.4023 -4.7510 0.1593 H 1 UNK 0.0000 34 H34 -1.2732 -5.7260 -1.2771 H 1 UNK 0.0000 35 H35 -0.9185 -3.6840 -2.2669 H 1 UNK 0.0000 36 H36 0.7155 -4.1331 -1.9487 H 1 UNK 0.0000 37 H37 0.6207 -1.9281 -1.2826 H 1 UNK 0.0000 38 H38 -0.0705 -2.9247 1.4876 H 1 UNK 0.0000 39 H39 1.1117 -1.7636 0.9866 H 1 UNK 0.0000 40 H40 2.4583 -3.5228 1.5825 H 1 UNK 0.0000 41 H41 2.3643 -3.8203 -0.1281 H 1 UNK 0.0000 42 H42 -2.1194 -2.4617 -0.4405 H 1 UNK 0.0000 43 H43 1.4821 1.7159 -0.5574 H 1 UNK 0.0000 44 H44 -0.1372 3.9361 1.7387 H 1 UNK 0.0000 45 H45 0.4092 6.3455 1.9475 H 1 UNK 0.0000 46 H46 3.2161 8.9945 -0.9787 H 1 UNK 0.0000 47 H47 2.3076 3.7060 -1.8158 H 1 UNK 0.0000 48 H48 -5.6948 0.5215 0.7392 H 1 UNK 0.0000 @BOND 1 1 7 1 2 1 2 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 8 1 16 5 37 1 17 6 7 1 18 6 38 1 19 6 39 1 20 7 40 1 21 7 41 1 22 8 9 1 23 8 42 1 24 9 27 ar 25 9 10 ar 26 10 11 ar 27 11 12 1 28 11 22 ar 29 12 13 1 30 12 43 1 31 13 21 ar 32 13 14 ar 33 14 15 ar 34 14 44 1 35 15 16 ar 36 15 45 1 37 16 20 ar 38 16 17 1 39 17 18 2 40 18 19 1 41 18 46 1 42 19 20 1 43 20 21 ar 44 21 47 1 45 22 23 ar 46 23 27 ar 47 23 24 ar 48 24 28 1 49 24 25 ar 50 25 26 ar 51 25 48 1 52 26 27 ar @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT