@MOLECULE n-(1-pyrenemethyl)iodoacetamide 36 39 0 0 0 SMALL USER_CHARGES @ATOM 1 I -2.4592 1.2239 0.7039 I 1 UNL111111 0.0173 2 O -2.8686 -1.4167 -2.0254 O.2 1 UNL111111 -0.5190 3 N -1.9744 -2.2344 -0.1114 N.am 1 UNL111111 -0.5837 4 C 2.1499 -0.8433 -0.0554 C.ar 1 UNL111111 -0.0196 5 C 2.6654 0.4686 -0.3205 C.ar 1 UNL111111 -0.0154 6 C 0.9425 -1.2710 -0.6604 C.ar 1 UNL111111 0.0040 7 C 2.8475 -1.7004 0.8271 C.ar 1 UNL111111 0.0006 8 C 0.4231 -2.5296 -0.3234 C.ar 1 UNL111111 -0.0626 9 C 1.9759 1.3363 -1.1978 C.ar 1 UNL111111 -0.0034 10 C 3.8592 0.9037 0.3011 C.ar 1 UNL111111 -0.0098 11 C 0.2945 -0.3801 -1.5929 C.ar 1 UNL111111 -0.1608 12 C 2.3314 -2.9705 1.1021 C.ar 1 UNL111111 -0.1566 13 C 0.7776 0.8597 -1.8414 C.ar 1 UNL111111 -0.1388 14 C 4.0738 -1.2415 1.4320 C.ar 1 UNL111111 -0.1556 15 C 1.1255 -3.3711 0.5392 C.ar 1 UNL111111 -0.1523 16 C 4.5548 -0.0002 1.1839 C.ar 1 UNL111111 -0.1425 17 C -0.9254 -2.9829 -0.8233 C.3 1 UNL111111 -0.0720 18 C 2.4725 2.6231 -1.4291 C.ar 1 UNL111111 -0.1455 19 C 4.3371 2.1939 0.0496 C.ar 1 UNL111111 -0.1514 20 C 3.6439 3.0449 -0.8069 C.ar 1 UNL111111 -0.1460 21 C -2.8043 -1.3838 -0.8132 C.2 1 UNL111111 0.5785 22 C -3.6487 -0.4457 0.0152 C.3 1 UNL111111 -0.4108 23 H -0.6012 -0.7366 -2.1096 H 1 UNL111111 0.1809 24 H 2.8713 -3.6419 1.7670 H 1 UNL111111 0.1556 25 H 0.2763 1.5298 -2.5409 H 1 UNL111111 0.1630 26 H 4.5956 -1.9289 2.0969 H 1 UNL111111 0.1576 27 H 0.7251 -4.3558 0.7813 H 1 UNL111111 0.1537 28 H -1.0234 -2.8407 -1.9293 H 1 UNL111111 0.1837 29 H -1.0885 -4.0722 -0.6461 H 1 UNL111111 0.1501 30 H 5.4785 0.3521 1.6419 H 1 UNL111111 0.1570 31 H 1.9389 3.2956 -2.0987 H 1 UNL111111 0.1561 32 H 5.2545 2.5331 0.5271 H 1 UNL111111 0.1539 33 H 4.0227 4.0490 -0.9923 H 1 UNL111111 0.1516 34 H -1.8463 -2.1458 0.8849 H 1 UNL111111 0.3130 35 H -4.0962 -0.9287 0.8958 H 1 UNL111111 0.1756 36 H -4.4692 -0.0329 -0.6013 H 1 UNL111111 0.1935 @BOND 1 25 13 1 2 23 11 1 3 31 18 1 4 2 21 2 5 28 17 1 6 13 11 ar 7 13 9 ar 8 11 6 ar 9 18 9 ar 10 18 20 ar 11 9 5 ar 12 33 20 1 13 17 29 1 14 17 8 1 15 17 3 1 16 21 3 am 17 21 22 1 18 20 19 ar 19 6 8 ar 20 6 4 ar 21 36 22 1 22 8 15 ar 23 5 4 ar 24 5 10 ar 25 3 34 1 26 4 7 ar 27 22 1 1 28 22 35 1 29 19 10 ar 30 19 32 1 31 10 16 ar 32 15 27 1 33 15 12 ar 34 7 12 ar 35 7 14 ar 36 12 24 1 37 16 14 ar 38 16 30 1 39 14 26 1