@MOLECULE n-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}benzoyl)-d-glutamic acid 58 60 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.7879 1.9468 -1.9473 O.2 1 UNL1 -0.5254 2 O 7.3626 1.0899 0.5892 O.3 1 UNL1 -0.5416 3 OXT 5.8696 0.2198 2.0058 O.2 1 UNL1 -0.5198 4 O -6.9975 -0.0323 0.0525 O.2 1 UNL1 -0.4277 5 OE2 4.4107 -4.3999 0.3640 O.3 1 UNL1 -0.5720 6 OE1 6.1522 -3.8795 -0.9243 O.2 1 UNL1 -0.5026 7 N -2.0207 3.0728 0.5327 N.pl3 1 UNL1 -0.4177 8 N 3.9774 0.7296 -0.0615 N.am 1 UNL1 -0.6219 9 N -4.1529 -2.9130 0.1301 N.ar 1 UNL1 -0.5378 10 N -6.4092 -2.1969 -0.3175 N.ar 1 UNL1 -0.6157 11 N -5.7422 -4.3775 -0.8454 N.pl3 1 UNL1 -0.6124 12 C -2.6674 2.3670 1.6594 C.3 1 UNL1 -0.0794 13 C -3.0783 0.9620 1.3105 C.ar 1 UNL1 -0.1332 14 CA 5.3440 0.3466 -0.3863 C.3 1 UNL1 0.0346 15 C -0.7394 2.6334 0.1558 C.ar 1 UNL1 0.2694 16 CB 5.4618 -1.1146 -0.8604 C.3 1 UNL1 -0.2861 17 C -4.3883 0.6899 0.9349 C.ar 1 UNL1 -0.0152 18 C -4.7480 -0.5967 0.5339 C.ar 1 UNL1 -0.2739 19 C -2.9593 3.4757 -0.5365 C.3 1 UNL1 -0.0544 20 C 1.8987 1.9282 -0.4997 C.ar 1 UNL1 -0.2264 21 C -3.7844 -1.6193 0.5282 C.ar 1 UNL1 0.2564 22 C -2.1254 -0.0659 1.3146 C.ar 1 UNL1 -0.0500 23 CG 4.8187 -2.1118 0.1027 C.3 1 UNL1 -0.3526 24 C 0.2153 2.3846 1.1684 C.ar 1 UNL1 -0.2846 25 C -0.3340 2.5479 -1.1905 C.ar 1 UNL1 -0.2928 26 C 3.2690 1.5681 -0.9163 C.2 0 ACE0 0.6112 27 C -2.4630 -1.3536 0.9289 C.ar 1 UNL1 -0.2752 28 C 1.5170 2.0451 0.8384 C.ar 1 UNL1 -0.0512 29 C 0.9711 2.2023 -1.5082 C.ar 1 UNL1 -0.0132 30 C 6.1728 0.5245 0.8823 C.2 1 UNL1 0.6100 31 C -6.1342 -0.8734 0.0825 C.ar 1 UNL1 0.6045 32 C -5.4719 -3.1138 -0.3212 C.ar 1 UNL1 0.5812 33 CD 5.2380 -3.5040 -0.2404 C.2 1 UNL1 0.6468 34 C -3.3937 2.4269 -1.4257 C.1 1 UNL1 -0.1355 35 C -3.7601 1.5630 -2.1897 C.1 1 UNL1 -0.1598 36 H -3.5473 2.9747 1.9827 H 1 UNL1 0.1595 37 H -1.9763 2.3740 2.5350 H 1 UNL1 0.1554 38 HA 5.7430 1.0282 -1.2035 H 1 UNL1 0.2147 39 HB1 4.9931 -1.2024 -1.8651 H 1 UNL1 0.1744 40 HB2 6.5340 -1.3653 -1.0232 H 1 UNL1 0.1778 41 H -5.1520 1.4761 0.9298 H 1 UNL1 0.1801 42 H -3.8468 3.9578 -0.0424 H 1 UNL1 0.1703 43 H -2.4653 4.3041 -1.1167 H 1 UNL1 0.1706 44 H 3.5723 0.3363 0.7734 H 1 UNL1 0.3230 45 H -1.0969 0.1539 1.6132 H 1 UNL1 0.1631 46 HG1 3.7093 -2.0281 0.0834 H 1 UNL1 0.1855 47 HG2 5.1032 -1.8986 1.1620 H 1 UNL1 0.1993 48 H -0.0588 2.4949 2.2149 H 1 UNL1 0.1652 49 H -1.0375 2.7354 -1.9988 H 1 UNL1 0.1754 50 H -1.7140 -2.1408 0.9315 H 1 UNL1 0.1686 51 H 2.2448 1.8902 1.6372 H 1 UNL1 0.1528 52 H 1.2829 2.1411 -2.5566 H 1 UNL1 0.1724 53 H -3.4369 -3.6134 -0.0016 H 1 UNL1 0.3262 54 H 7.9510 1.2250 1.3751 H 1 UNL1 0.3584 55 H -5.2991 -5.1784 -0.4390 H 1 UNL1 0.2967 56 H -6.7020 -4.5312 -1.1337 H 1 UNL1 0.3250 57 HE2 4.6611 -5.3421 0.2028 H 1 UNL1 0.3571 58 H -4.0827 0.8254 -2.8324 H 1 UNL1 0.1924 @BOND 1 58 35 1 2 52 29 1 3 35 34 3 4 49 25 1 5 1 26 2 6 39 16 1 7 29 25 ar 8 29 20 ar 9 34 19 1 10 38 14 1 11 25 15 ar 12 56 11 1 13 43 19 1 14 40 16 1 15 6 33 2 16 26 20 1 17 26 8 am 18 16 14 1 19 16 23 1 20 11 55 1 21 11 32 1 22 19 42 1 23 19 7 1 24 20 28 ar 25 14 8 1 26 14 30 1 27 32 10 ar 28 32 9 ar 29 10 31 ar 30 33 23 1 31 33 5 1 32 8 44 1 33 53 9 1 34 4 31 2 35 31 18 ar 36 46 23 1 37 23 47 1 38 9 21 ar 39 15 7 1 40 15 24 ar 41 57 5 1 42 21 18 ar 43 21 27 ar 44 7 12 1 45 18 17 ar 46 2 30 1 47 2 54 1 48 28 24 ar 49 28 51 1 50 30 3 2 51 27 50 1 52 27 22 ar 53 41 17 1 54 17 13 ar 55 24 48 1 56 13 22 ar 57 13 12 1 58 22 45 1 59 12 36 1 60 12 37 1