@MOLECULE 4-{[(2-amino-4-oxo-1,4-dihydro-6-quinazolinyl)methyl](2-propyn-1-yl)amino}benzoic acid 42 44 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.2022 2.6331 -0.8798 O.2 1 UNL1 -0.4137 2 O 4.7701 2.7251 -0.6598 O.3 1 UNL1 -0.5659 3 O 5.1235 2.1866 1.4681 O.2 1 UNL1 -0.5243 4 N 1.2095 -2.5056 -0.6595 N.pl3 1 UNL1 -0.4167 5 N -4.3439 0.4848 0.5041 N.ar 1 UNL1 -0.5403 6 N -3.2471 2.5926 0.1101 N.ar 1 UNL1 -0.6126 7 N -5.4295 2.5440 0.9566 N.pl3 1 UNL1 -0.6142 8 C 0.1030 -2.3661 -1.6275 C.3 1 UNL1 -0.0812 9 C -1.0802 -1.6039 -1.0938 C.ar 1 UNL1 -0.1310 10 C -1.0522 -0.2146 -1.0299 C.ar 1 UNL1 -0.0212 11 C -2.1421 0.4858 -0.5157 C.ar 1 UNL1 -0.2686 12 C 1.9705 -1.3655 -0.3552 C.ar 1 UNL1 0.2882 13 C -3.2662 -0.2193 -0.0528 C.ar 1 UNL1 0.2563 14 C -2.2124 -2.2983 -0.6480 C.ar 1 UNL1 -0.0477 15 C 0.9208 -3.4651 0.4269 C.3 1 UNL1 -0.0563 16 C -3.3066 -1.6224 -0.1291 C.ar 1 UNL1 -0.2793 17 C 2.5711 -1.1930 0.9100 C.ar 1 UNL1 -0.3108 18 C 2.2449 -0.4226 -1.3718 C.ar 1 UNL1 -0.3105 19 C -2.1189 1.9704 -0.4656 C.ar 1 UNL1 0.6037 20 C 3.4139 -0.1179 1.1439 C.ar 1 UNL1 0.0003 21 C 3.0848 0.6517 -1.1257 C.ar 1 UNL1 0.0149 22 C -4.2764 1.8925 0.5167 C.ar 1 UNL1 0.5797 23 C 3.6768 0.8096 0.1307 C.ar 1 UNL1 -0.2318 24 C 0.0942 -2.9518 1.4918 C.1 1 UNL1 -0.1291 25 C 4.5712 1.9257 0.4275 C.2 1 UNL1 0.6623 26 C -0.5866 -2.5158 2.3923 C.1 1 UNL1 -0.1673 27 H -0.1958 -3.3917 -1.9519 H 1 UNL1 0.1490 28 H 0.4966 -1.8807 -2.5544 H 1 UNL1 0.1635 29 H -0.1765 0.3524 -1.3730 H 1 UNL1 0.1907 30 H -2.2337 -3.3880 -0.7025 H 1 UNL1 0.1521 31 H 0.4493 -4.3745 -0.0322 H 1 UNL1 0.1617 32 H 1.9082 -3.8257 0.8294 H 1 UNL1 0.1725 33 H -4.1765 -2.1711 0.2188 H 1 UNL1 0.1644 34 H 2.3681 -1.8842 1.7228 H 1 UNL1 0.1677 35 H 1.8156 -0.5397 -2.3632 H 1 UNL1 0.1639 36 H -5.2039 -0.0036 0.7064 H 1 UNL1 0.3241 37 H 3.8732 0.0159 2.1293 H 1 UNL1 0.1702 38 H 3.2839 1.3823 -1.9168 H 1 UNL1 0.1729 39 H -5.3638 3.5552 1.0017 H 1 UNL1 0.3249 40 H -5.9670 2.1331 1.6949 H 1 UNL1 0.2953 41 H -1.1660 -2.1390 3.1550 H 1 UNL1 0.1902 42 H 5.3597 3.4941 -0.4692 H 1 UNL1 0.3536 @BOND 1 28 8 1 2 35 18 1 3 27 8 1 4 38 21 1 5 8 9 1 6 8 4 1 7 29 10 1 8 18 21 ar 9 18 12 ar 10 21 23 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 1 19 2 15 30 14 1 16 2 42 1 17 2 25 1 18 4 12 1 19 4 15 1 20 14 16 ar 21 11 19 ar 22 11 13 ar 23 19 6 ar 24 12 17 ar 25 16 13 ar 26 16 33 1 27 13 5 ar 28 31 15 1 29 6 22 ar 30 23 25 1 31 23 20 ar 32 15 32 1 33 15 24 1 34 25 3 2 35 5 22 ar 36 5 36 1 37 22 7 1 38 17 20 ar 39 17 34 1 40 7 39 1 41 7 40 1 42 20 37 1 43 24 26 3 44 26 41 1