@MOLECULE 5-chloro-3-(2-methoxyphenyl)-2-[(1h-purin-6-ylsulfanyl)methyl]-4(3h)-quinazolinone 46 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.4526 2.6915 -3.0760 C.3 1 UNL1 -0.2012 2 O -0.8184 2.0061 -1.8851 O.3 1 UNL1 -0.3121 3 C -0.9081 2.7402 -0.7473 C.ar 1 UNL1 0.2244 4 C -0.6416 4.1015 -0.6262 C.ar 1 UNL1 -0.2808 5 C -0.7747 4.7082 0.6222 C.ar 1 UNL1 -0.0683 6 C -1.1659 3.9708 1.7367 C.ar 1 UNL1 -0.2058 7 C -1.4312 2.6071 1.6192 C.ar 1 UNL1 -0.0730 8 C -1.2924 1.9806 0.3816 C.ar 1 UNL1 0.0395 9 N -1.5845 0.5872 0.2454 N.ar 1 UNL1 -0.4699 10 C -2.9597 0.1900 0.3593 C.ar 1 UNL1 0.5881 11 O -3.7551 1.0389 0.6735 O.2 1 UNL1 -0.4295 12 C -3.2156 -1.2235 0.0938 C.ar 1 UNL1 -0.2883 13 C -4.4969 -1.7863 0.1428 C.ar 1 UNL1 0.1108 14 CL -5.8412 -0.8174 0.5241 Cl 1 UNL1 -0.0282 15 C -4.7210 -3.1252 -0.1114 C.ar 1 UNL1 -0.2407 16 C -3.6316 -3.9533 -0.4311 C.ar 1 UNL1 -0.0602 17 C -2.3509 -3.4426 -0.4945 C.ar 1 UNL1 -0.2094 18 C -2.1335 -2.0712 -0.2343 C.ar 1 UNL1 0.2704 19 N -0.8350 -1.5926 -0.3085 N.ar 1 UNL1 -0.5026 20 C -0.5827 -0.3221 -0.0893 C.ar 1 UNL1 0.4499 21 C 0.8231 0.1664 -0.1845 C.3 1 UNL1 -0.3859 22 S 1.9725 -1.2688 -0.1236 S.3 1 UNL1 0.3040 23 C 3.5093 -0.4518 0.0525 C.ar 1 UNL1 0.1603 24 C 4.7140 -1.1750 0.1404 C.ar 1 UNL1 -0.1072 25 N 5.0555 -2.5246 0.1190 N.ar 1 UNL1 -0.3211 26 C 6.3788 -2.5861 0.2471 C.ar 1 UNL1 0.1348 27 N 6.9648 -1.3005 0.3566 N.ar 1 UNL1 -0.4041 28 C 5.9194 -0.3921 0.2903 C.ar 1 UNL1 0.2408 29 N 5.9514 0.9612 0.3478 N.ar 1 UNL1 -0.4567 30 C 4.7408 1.5406 0.2513 C.ar 1 UNL1 0.2580 31 N 3.5494 0.8916 0.1062 N.ar 1 UNL1 -0.5048 32 H 0.5544 3.1114 -2.9917 H 1 UNL1 0.1370 33 H -0.4740 1.8803 -3.8188 H 1 UNL1 0.1596 34 H -1.1918 3.4581 -3.3284 H 1 UNL1 0.1400 35 H -0.3409 4.6922 -1.4852 H 1 UNL1 0.1657 36 H -0.5733 5.7749 0.7226 H 1 UNL1 0.1489 37 H -1.2750 4.4586 2.7031 H 1 UNL1 0.1615 38 H -1.7610 2.0295 2.4855 H 1 UNL1 0.1746 39 H -5.7238 -3.5486 -0.0681 H 1 UNL1 0.1770 40 H -3.8100 -5.0114 -0.6301 H 1 UNL1 0.1556 41 H -1.4929 -4.0698 -0.7412 H 1 UNL1 0.1857 42 H 0.9783 0.7350 -1.1323 H 1 UNL1 0.2111 43 H 1.0673 0.8933 0.6258 H 1 UNL1 0.2114 44 H 6.9729 -3.4884 0.2694 H 1 UNL1 0.2005 45 H 7.9297 -1.0694 0.4633 H 1 UNL1 0.3379 46 H 4.6992 2.6420 0.2932 H 1 UNL1 0.2023 @BOND 1 33 1 1 2 34 1 1 3 1 32 1 4 1 2 1 5 2 3 1 6 35 4 1 7 42 21 1 8 3 4 ar 9 3 8 ar 10 41 17 1 11 40 16 1 12 4 5 ar 13 17 16 ar 14 17 18 ar 15 16 15 ar 16 19 18 ar 17 19 20 ar 18 18 12 ar 19 21 22 1 20 21 20 1 21 21 43 1 22 22 23 1 23 15 39 1 24 15 13 ar 25 20 9 ar 26 23 31 ar 27 23 24 ar 28 12 13 ar 29 12 10 ar 30 31 30 ar 31 25 24 ar 32 25 26 ar 33 24 28 ar 34 13 14 1 35 9 10 ar 36 9 8 1 37 26 44 1 38 26 27 ar 39 30 46 1 40 30 29 ar 41 28 29 ar 42 28 27 ar 43 27 45 1 44 10 11 2 45 8 7 ar 46 5 36 1 47 5 6 ar 48 7 6 ar 49 7 38 1 50 6 37 1