@MOLECULE HT2LIG000267 41 44 1 SMALL USER_CHARGES @ATOM 1 C1 -4.7071 -2.5098 0.1697 C.3 1 UNK 0.0000 2 C2 -3.5497 -1.4968 0.1177 C.3 1 UNK 0.0000 3 C3 -3.6338 -0.7537 -1.2313 C.3 1 UNK 0.0000 4 C4 -3.7248 -0.5167 1.2950 C.3 1 UNK 0.0000 5 N5 -2.3034 -2.2579 0.2358 N.pl3 1 UNK 0.0000 6 C6 -1.0468 -1.7538 0.1940 C.ar 1 UNK 0.0000 7 N7 -0.7835 -0.4239 0.1078 N.ar 1 UNK 0.0000 8 C8 0.4772 0.0074 0.0530 C.ar 1 UNK 0.0000 9 N9 0.6011 1.3748 -0.0348 N.pl3 1 UNK 0.0000 10 C10 1.6971 2.2418 -0.0760 C.ar 1 UNK 0.0000 11 C11 1.6493 3.4498 0.6486 C.ar 1 UNK 0.0000 12 C12 2.7376 4.3423 0.6135 C.ar 1 UNK 0.0000 13 C13 3.8915 4.0567 -0.1435 C.ar 1 UNK 0.0000 14 N14 5.0260 4.8536 -0.2550 N.2 1 UNK 0.0000 15 C15 5.9080 4.2521 -1.0605 C.2 1 UNK 0.0000 16 S16 5.4476 2.6942 -1.7466 S.3 1 UNK 0.0000 17 C17 3.9200 2.8351 -0.8786 C.ar 1 UNK 0.0000 18 C18 2.8368 1.9401 -0.8488 C.ar 1 UNK 0.0000 19 N19 1.6039 -0.7097 0.0800 N.ar 1 UNK 0.0000 20 C20 1.3367 -2.0370 0.1795 C.ar 1 UNK 0.0000 21 N21 2.2316 -3.0830 0.2413 N.pl3 1 UNK 0.0000 22 C22 1.4731 -4.2265 0.3302 C.ar 1 UNK 0.0000 23 N23 0.1806 -4.0260 0.3322 N.2 1 UNK 0.0000 24 C24 0.0556 -2.6427 0.2404 C.ar 1 UNK 0.0000 25 H25 3.2313 -2.9489 0.2237 H 1 UNK 0.0000 26 H26 -4.6453 -3.2318 -0.6463 H 1 UNK 0.0000 27 H27 -5.6752 -2.0132 0.0874 H 1 UNK 0.0000 28 H28 -4.7101 -3.0686 1.1070 H 1 UNK 0.0000 29 H29 -4.6085 -0.2821 -1.3613 H 1 UNK 0.0000 30 H30 -2.8918 0.0394 -1.3178 H 1 UNK 0.0000 31 H31 -3.4855 -1.4326 -2.0714 H 1 UNK 0.0000 32 H32 -2.9802 0.2785 1.2891 H 1 UNK 0.0000 33 H33 -3.6486 -1.0286 2.2547 H 1 UNK 0.0000 34 H34 -4.7004 -0.0306 1.2610 H 1 UNK 0.0000 35 H35 -2.4088 -3.2598 0.3094 H 1 UNK 0.0000 36 H36 -0.2897 1.8301 0.0937 H 1 UNK 0.0000 37 H37 0.7815 3.6953 1.2433 H 1 UNK 0.0000 38 H38 2.7023 5.2618 1.1740 H 1 UNK 0.0000 39 H39 6.8558 4.7318 -1.2601 H 1 UNK 0.0000 40 H40 2.8843 1.0231 -1.4151 H 1 UNK 0.0000 41 H41 1.9068 -5.2155 0.3944 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 32 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 6 24 ar 17 6 7 ar 18 7 8 ar 19 8 9 1 20 8 19 ar 21 9 10 1 22 9 36 1 23 10 18 ar 24 10 11 ar 25 11 12 ar 26 11 37 1 27 12 13 ar 28 12 38 1 29 13 17 ar 30 13 14 1 31 14 15 2 32 15 16 1 33 15 39 1 34 16 17 1 35 17 18 ar 36 18 40 1 37 19 20 ar 38 20 24 ar 39 20 21 ar 40 21 25 1 41 21 22 ar 42 22 23 ar 43 22 41 1 44 23 24 ar @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT