@MOLECULE 7-azido-3-{2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl}-8-(~125~i)iodo-2,4(1h,3h)-quinazolinedione 53 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I 5.2473 -1.8181 -0.0657 I 1 UNL1 0.0416 2 F -9.3097 -3.7224 -0.0317 F 1 UNL1 -0.1715 3 O -6.3201 1.3834 1.9470 O.2 1 UNL1 -0.4407 4 O 0.9395 3.3080 -0.3732 O.2 1 UNL1 -0.4669 5 O 0.2349 -1.0930 -1.3418 O.2 1 UNL1 -0.4863 6 N -3.1082 1.6678 -0.3845 N.3 1 UNL1 -0.4326 7 N 0.5481 1.1448 -0.9075 N.ar 1 UNL1 -0.5314 8 N 2.3010 -0.4798 -0.6572 N.ar 1 UNL1 -0.5487 9 N 6.7613 1.1455 0.8699 N.2 1 UNL1 -0.4335 10 N 7.5230 0.1519 0.9118 N.2 1 UNL1 0.4332 11 N 8.4140 -0.5349 1.0433 N.2 1 UNL1 -0.1252 12 C -6.0301 1.7845 -0.3905 C.3 1 UNL1 -0.2030 13 C -5.2267 0.8707 -1.3281 C.3 1 UNL1 -0.2748 14 C -5.1575 2.9751 0.0310 C.3 1 UNL1 -0.2626 15 C -3.8962 0.4477 -0.6794 C.3 1 UNL1 -0.1062 16 C -3.8058 2.5164 0.6106 C.3 1 UNL1 -0.1048 17 C -1.7340 1.3316 0.0456 C.3 1 UNL1 -0.1421 18 C -6.5287 1.0145 0.8174 C.2 1 UNL1 0.4569 19 C -0.8597 1.4479 -1.2299 C.3 1 UNL1 -0.0544 20 C -7.2928 -0.2379 0.5698 C.ar 1 UNL1 -0.1849 21 C 1.3890 2.1894 -0.4597 C.ar 1 UNL1 0.6158 22 C 0.9544 -0.1831 -0.9933 C.ar 1 UNL1 0.7046 23 C -8.2508 -0.3150 -0.4420 C.ar 1 UNL1 -0.0744 24 C -7.0361 -1.3359 1.3944 C.ar 1 UNL1 -0.0517 25 C 2.7656 1.8102 -0.1376 C.ar 1 UNL1 -0.3152 26 C 3.2126 0.4787 -0.2407 C.ar 1 UNL1 0.3344 27 C -8.9495 -1.5001 -0.6540 C.ar 1 UNL1 -0.2347 28 C -7.7140 -2.5352 1.1946 C.ar 1 UNL1 -0.2326 29 C 3.6370 2.8243 0.2833 C.ar 1 UNL1 0.0407 30 C 4.5564 0.1704 0.0841 C.ar 1 UNL1 -0.3373 31 C -8.6575 -2.5880 0.1690 C.ar 1 UNL1 0.2261 32 C 4.9436 2.5313 0.6003 C.ar 1 UNL1 -0.2696 33 C 5.4132 1.1951 0.5012 C.ar 1 UNL1 0.3083 34 H -6.9250 2.1759 -0.9377 H 1 UNL1 0.1528 35 H -5.0114 1.4162 -2.2699 H 1 UNL1 0.1596 36 H -5.8078 -0.0245 -1.6126 H 1 UNL1 0.1408 37 H -5.6850 3.5913 0.7844 H 1 UNL1 0.1490 38 H -4.9757 3.6252 -0.8472 H 1 UNL1 0.1499 39 H -4.0874 -0.1718 0.2227 H 1 UNL1 0.1168 40 H -3.3179 -0.1839 -1.3896 H 1 UNL1 0.1441 41 H -3.1725 3.4090 0.8107 H 1 UNL1 0.1390 42 H -3.9662 1.9998 1.5822 H 1 UNL1 0.1326 43 H -1.6413 0.3191 0.4896 H 1 UNL1 0.1345 44 H -1.3634 2.0485 0.8097 H 1 UNL1 0.1498 45 H -0.9290 2.4832 -1.6425 H 1 UNL1 0.1785 46 H -1.2239 0.7553 -2.0218 H 1 UNL1 0.1653 47 H -8.4629 0.5526 -1.0679 H 1 UNL1 0.1567 48 H -6.3048 -1.2462 2.2024 H 1 UNL1 0.1714 49 H 2.5515 -1.4656 -0.7455 H 1 UNL1 0.3444 50 H 3.2596 3.8540 0.3562 H 1 UNL1 0.1882 51 H -9.7008 -1.5719 -1.4380 H 1 UNL1 0.1756 52 H -7.5155 -3.3999 1.8255 H 1 UNL1 0.1785 53 H 5.6320 3.3137 0.9293 H 1 UNL1 0.1959 @BOND 1 35 13 1 2 46 19 1 3 45 19 1 4 36 13 1 5 51 27 1 6 40 15 1 7 5 22 2 8 13 15 1 9 13 12 1 10 19 7 1 11 19 17 1 12 47 23 1 13 22 7 ar 14 22 8 ar 15 34 12 1 16 7 21 ar 17 38 14 1 18 49 8 1 19 15 6 1 20 15 39 1 21 8 26 ar 22 27 23 ar 23 27 31 ar 24 21 4 2 25 21 25 ar 26 23 20 ar 27 12 14 1 28 12 18 1 29 6 17 1 30 6 16 1 31 26 25 ar 32 26 30 ar 33 25 29 ar 34 1 30 1 35 2 31 1 36 14 16 1 37 14 37 1 38 17 43 1 39 17 44 1 40 30 33 ar 41 31 28 ar 42 29 50 1 43 29 32 ar 44 33 32 ar 45 33 9 1 46 20 18 1 47 20 24 ar 48 32 53 1 49 16 41 1 50 16 42 1 51 18 3 2 52 9 10 2 53 10 11 2 54 28 24 ar 55 28 52 1 56 24 48 1