@MOLECULE 1C2K 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 45.3550 19.4190 52.7170 C.ar 1 ABI -0.1230 2 C2 44.7830 19.0630 51.4580 C.ar 1 ABI -0.1374 3 H2 44.6666 18.0166 51.2172 H 1 ABI 0.1223 4 C3 44.3630 20.0300 50.5140 C.ar 1 ABI -0.0779 5 H3 43.9322 19.7473 49.5648 H 1 ABI 0.1504 6 C4 44.5300 21.3350 50.8640 C.ar 1 ABI 0.0784 7 C5 45.0680 21.6900 52.0550 C.ar 1 ABI -0.0899 8 C6 45.4880 20.7910 53.0010 C.ar 1 ABI -0.0774 9 H6 45.9089 21.1261 53.9375 H 1 ABI 0.1632 10 C7 45.7470 18.4730 53.6520 C.2 1 ABI 0.5205 11 C8 44.6140 23.4190 50.9730 C.2 1 ABI 0.4266 12 H8 44.5160 24.4643 50.7196 H 1 ABI 0.0692 13 N1 46.4700 18.8400 54.6630 N.2 1 ABI -0.8485 14 H1 46.7585 18.1593 55.3511 H 1 ABI 0.3850 15 N2 45.3740 17.2330 53.4920 N.pl3 1 ABI -0.5753 16 H21 45.6487 16.5321 54.1653 H 1 ABI 0.2801 17 H22 44.8105 16.9740 52.6948 H 1 ABI 0.2801 18 N3 44.2450 22.4120 50.1910 N.2 1 ABI -0.5680 19 N4 45.1100 22.9690 52.0870 N.pl3 1 ABI -0.2875 20 H4 45.4668 23.5312 52.8464 H 1 ABI 0.3088 @BOND 1 1 2 ar 2 1 8 ar 3 1 10 1 4 2 3 1 5 2 4 ar 6 4 5 1 7 4 6 ar 8 6 7 ar 9 6 18 1 10 7 8 ar 11 7 19 1 12 8 9 1 13 10 13 2 14 10 15 1 15 11 12 1 16 11 18 2 17 11 19 1 18 13 14 1 19 15 16 1 20 15 17 1 21 19 20 1 @SUBSTRUCTURE 1 ABI 8 TEMP 0 A ABI 0 # MOE 2007.09 (io_trps.svl 2007.11)