@MOLECULE HT2LIG000757 38 40 1 SMALL USER_CHARGES @ATOM 1 C1 -0.7651 2.6535 -0.0551 C.3 1 UNK 0.0000 2 C2 0.6119 1.9997 -0.2417 C.3 1 UNK 0.0000 3 C3 1.4931 2.9248 -1.0934 C.3 1 UNK 0.0000 4 C4 1.2682 1.8258 1.1461 C.3 1 UNK 0.0000 5 N5 0.4250 0.7475 -0.9759 N.pl3 1 UNK 0.0000 6 C6 0.5642 -0.4977 -0.3394 C.ar 1 UNK 0.0000 7 C7 -0.3639 -1.3991 0.1266 C.ar 1 UNK 0.0000 8 N8 0.2703 -2.5233 0.6482 N.2 1 UNK 0.0000 9 C9 1.5780 -2.3179 0.4989 C.ar 1 UNK 0.0000 10 C10 2.7386 -3.0796 0.8180 C.ar 1 UNK 0.0000 11 N11 3.9419 -2.6650 0.5322 N.2 1 UNK 0.0000 12 C12 4.0959 -1.4604 -0.1008 C.ar 1 UNK 0.0000 13 C13 3.0551 -0.6489 -0.4471 C.ar 1 UNK 0.0000 14 N14 1.8080 -1.0766 -0.1310 N.pl3 1 UNK 0.0000 15 C15 -1.8229 -1.3377 0.0870 C.ar 1 UNK 0.0000 16 C16 -2.4933 -1.9121 -1.0139 C.ar 1 UNK 0.0000 17 C17 -3.8993 -1.8825 -1.0909 C.ar 1 UNK 0.0000 18 C18 -4.6448 -1.2749 -0.0630 C.ar 1 UNK 0.0000 19 C19 -3.9822 -0.7058 1.0417 C.ar 1 UNK 0.0000 20 C20 -2.5755 -0.7386 1.1251 C.ar 1 UNK 0.0000 21 Cl21 -1.8097 -0.0514 2.5144 Cl 1 UNK 0.0000 22 H22 -1.4327 2.0259 0.5348 H 1 UNK 0.0000 23 H23 -1.2540 2.8485 -1.0102 H 1 UNK 0.0000 24 H24 -0.6813 3.6091 0.4635 H 1 UNK 0.0000 25 H25 1.6267 3.8955 -0.6154 H 1 UNK 0.0000 26 H26 1.0553 3.1034 -2.0763 H 1 UNK 0.0000 27 H27 2.4857 2.5039 -1.2516 H 1 UNK 0.0000 28 H28 2.2826 1.4365 1.0829 H 1 UNK 0.0000 29 H29 0.6943 1.1652 1.7958 H 1 UNK 0.0000 30 H30 1.3394 2.7836 1.6618 H 1 UNK 0.0000 31 H31 -0.4565 0.7788 -1.4724 H 1 UNK 0.0000 32 H32 2.6065 -4.0401 1.3040 H 1 UNK 0.0000 33 H33 5.1218 -1.1792 -0.3223 H 1 UNK 0.0000 34 H34 3.1249 0.3048 -0.9549 H 1 UNK 0.0000 35 H35 -1.9190 -2.3864 -1.7970 H 1 UNK 0.0000 36 H36 -4.4042 -2.3316 -1.9343 H 1 UNK 0.0000 37 H37 -5.7237 -1.2543 -0.1161 H 1 UNK 0.0000 38 H38 -4.5538 -0.2492 1.8361 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 10 32 1 25 11 12 ar 26 12 13 ar 27 12 33 1 28 13 14 ar 29 13 34 1 30 15 20 ar 31 15 16 ar 32 16 17 ar 33 16 35 1 34 17 18 ar 35 17 36 1 36 18 19 ar 37 18 37 1 38 19 20 ar 39 19 38 1 40 20 21 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT