@MOLECULE HT2LIG000753 38 40 1 SMALL USER_CHARGES @ATOM 1 C1 -0.7463 2.6600 0.5514 C.3 1 UNK 0.0000 2 C2 0.6058 2.0512 0.1502 C.3 1 UNK 0.0000 3 C3 1.4484 3.1280 -0.5500 C.3 1 UNK 0.0000 4 C4 1.3294 1.6039 1.4405 C.3 1 UNK 0.0000 5 N5 0.3714 0.9670 -0.8106 N.pl3 1 UNK 0.0000 6 C6 0.5114 -0.3848 -0.4472 C.ar 1 UNK 0.0000 7 C7 -0.3973 -1.3869 -0.1539 C.ar 1 UNK 0.0000 8 N8 0.2921 -2.5601 0.1537 N.2 1 UNK 0.0000 9 C9 1.5870 -2.3106 0.0040 C.ar 1 UNK 0.0000 10 N10 2.6207 -3.1529 0.1714 N.2 1 UNK 0.0000 11 C11 3.8327 -2.6762 -0.0707 C.ar 1 UNK 0.0000 12 C12 4.0938 -1.3544 -0.4964 C.ar 1 UNK 0.0000 13 C13 3.0235 -0.5016 -0.6612 C.ar 1 UNK 0.0000 14 N14 1.7709 -0.9707 -0.3970 N.pl3 1 UNK 0.0000 15 C15 -1.8772 -1.4040 -0.1221 C.ar 1 UNK 0.0000 16 C16 -2.5693 -2.5978 0.2006 C.ar 1 UNK 0.0000 17 C17 -3.9772 -2.6396 0.2277 C.ar 1 UNK 0.0000 18 C18 -4.7204 -1.4830 -0.0648 C.ar 1 UNK 0.0000 19 Cl19 -6.4435 -1.5274 -0.0292 Cl 1 UNK 0.0000 20 C20 -4.0520 -0.2893 -0.3880 C.ar 1 UNK 0.0000 21 C21 -2.6436 -0.2537 -0.4211 C.ar 1 UNK 0.0000 22 H22 -1.3631 1.9455 1.0971 H 1 UNK 0.0000 23 H23 -1.3137 3.0031 -0.3142 H 1 UNK 0.0000 24 H24 -0.6117 3.5224 1.2051 H 1 UNK 0.0000 25 H25 1.6254 3.9832 0.1031 H 1 UNK 0.0000 26 H26 0.9554 3.5023 -1.4482 H 1 UNK 0.0000 27 H27 2.4230 2.7456 -0.8510 H 1 UNK 0.0000 28 H28 2.3389 1.2436 1.2525 H 1 UNK 0.0000 29 H29 0.7825 0.8202 1.9672 H 1 UNK 0.0000 30 H30 1.4288 2.4372 2.1370 H 1 UNK 0.0000 31 H31 -0.4844 1.1216 -1.3284 H 1 UNK 0.0000 32 H32 4.6560 -3.3700 0.0716 H 1 UNK 0.0000 33 H33 5.1093 -1.0204 -0.6887 H 1 UNK 0.0000 34 H34 3.0921 0.5297 -0.9872 H 1 UNK 0.0000 35 H35 -2.0205 -3.5004 0.4289 H 1 UNK 0.0000 36 H36 -4.4861 -3.5595 0.4742 H 1 UNK 0.0000 37 H37 -4.6219 0.6002 -0.6116 H 1 UNK 0.0000 38 H38 -2.1643 0.6728 -0.6801 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 28 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 6 14 ar 17 6 7 ar 18 7 8 ar 19 7 15 1 20 8 9 ar 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 11 12 ar 25 11 32 1 26 12 13 ar 27 12 33 1 28 13 14 ar 29 13 34 1 30 15 21 ar 31 15 16 ar 32 16 17 ar 33 16 35 1 34 17 18 ar 35 17 36 1 36 18 19 1 37 18 20 ar 38 20 21 ar 39 20 37 1 40 21 38 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT