@MOLECULE n-{4-[(6ar)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9h)-yl]benzoyl}-l-glutamic acid 56 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.1770 1.5349 1.0495 C.3 1 UNL1 -0.0114 2 CA 5.5430 0.6376 -0.9976 C.3 1 UNL1 0.0333 3 C 0.1110 2.0775 1.2813 C.ar 1 UNL1 -0.3019 4 C 0.1583 -0.3081 0.7984 C.ar 1 UNL1 -0.2893 5 C 1.4833 2.1326 1.0925 C.ar 1 UNL1 -0.0147 6 C 1.5272 -0.2337 0.5983 C.ar 1 UNL1 -0.0356 7 CB 6.2535 -0.7095 -0.7514 C.3 1 UNL1 -0.2805 8 CG 6.4753 -0.9271 0.7453 C.3 1 UNL1 -0.3409 9 H -4.3543 -3.4917 -0.2540 H 1 UNL1 0.3607 10 H -7.1081 2.2919 -0.4195 H 1 UNL1 0.3294 11 H -9.3434 -1.5496 -1.6340 H 1 UNL1 0.3254 12 H -8.5767 -3.0987 -1.5770 H 1 UNL1 0.3256 13 H 3.5084 0.1543 -1.3692 H 1 UNL1 0.3324 14 C -5.1929 -1.7365 -0.3004 C.ar 1 UNL1 0.4836 15 C -0.5779 0.8556 1.1177 C.ar 1 UNL1 0.2761 16 C -7.3886 -1.5233 -0.9942 C.ar 1 UNL1 0.5852 17 C 2.1914 0.9877 0.7231 C.ar 1 UNL1 -0.2349 18 O 4.4201 1.6297 1.2870 O.2 1 UNL1 -0.5360 19 O 4.8567 0.8151 -3.3479 O.2 1 UNL1 -0.4949 20 OE1 6.7195 -3.3127 0.2971 O.2 1 UNL1 -0.5165 21 C -2.7514 2.0171 1.3915 C.3 1 UNL1 -0.1009 22 C -2.7367 -0.3357 0.7812 C.3 1 UNL1 0.0836 23 C -5.0609 2.4761 0.2027 C.3 1 UNL1 -0.0784 24 O -4.1372 -2.5323 -0.0482 O.3 1 UNL1 -0.4511 25 OXT 6.8836 1.5191 -2.7255 O.3 1 UNL1 -0.5548 26 OE2 7.3252 -2.4835 2.2724 O.3 1 UNL1 -0.5671 27 C 3.6481 1.1035 0.5102 C.2 0 ACE0 0.6095 28 C 5.6667 0.9808 -2.4769 C.2 1 UNL1 0.6003 29 CD 6.8274 -2.3523 1.0137 C.2 1 UNL1 0.6483 30 HXT 7.0293 1.7590 -3.6755 H 1 UNL1 0.3597 31 HE2 7.5668 -3.4109 2.5110 H 1 UNL1 0.3553 32 C -5.0751 -0.3589 -0.0990 C.ar 1 UNL1 -0.2377 33 C -6.2565 0.4120 -0.3717 C.ar 1 UNL1 0.4547 34 N -8.5317 -2.1070 -1.4627 N.pl3 1 UNL1 -0.5762 35 N 4.1223 0.5622 -0.6769 N.am 1 UNL1 -0.6161 36 N -7.4023 -0.1627 -0.8278 N.ar 1 UNL1 -0.6280 37 N -6.3202 -2.3445 -0.7347 N.ar 1 UNL1 -0.6463 38 N -1.9412 0.7647 1.3998 N.pl3 1 UNL1 -0.4332 39 N -6.3108 1.7581 -0.1037 N.pl3 1 UNL1 -0.4974 40 N -3.8909 0.3629 0.1700 N.pl3 1 UNL1 -0.3820 41 H -4.7225 1.2535 1.9857 H 1 UNL1 0.1518 42 H -2.3844 2.7523 0.6460 H 1 UNL1 0.1465 43 H -2.6946 2.4744 2.4003 H 1 UNL1 0.1539 44 H -2.1958 -0.8726 -0.0343 H 1 UNL1 0.1634 45 H -3.0108 -1.0559 1.5890 H 1 UNL1 0.1498 46 H -5.3084 3.4027 0.7629 H 1 UNL1 0.1488 47 H -4.5318 2.7638 -0.7369 H 1 UNL1 0.1597 48 H -0.4193 2.9792 1.5696 H 1 UNL1 0.1610 49 H -0.3398 -1.2712 0.7216 H 1 UNL1 0.1681 50 H 2.0188 3.0754 1.2318 H 1 UNL1 0.1618 51 H 2.0862 -1.1386 0.3511 H 1 UNL1 0.1553 52 HA 6.0331 1.4491 -0.3774 H 1 UNL1 0.2073 53 HB1 5.6589 -1.5458 -1.1796 H 1 UNL1 0.1755 54 HB2 7.2249 -0.7315 -1.2874 H 1 UNL1 0.1642 55 HG1 7.2619 -0.2461 1.1416 H 1 UNL1 0.1898 56 HG2 5.5652 -0.6512 1.3340 H 1 UNL1 0.2059 @BOND 1 30 25 1 2 19 28 2 3 25 28 1 4 28 2 1 5 11 34 1 6 12 34 1 7 34 16 1 8 13 35 1 9 54 7 1 10 53 7 1 11 2 7 1 12 2 35 1 13 2 52 1 14 16 36 ar 15 16 37 ar 16 36 33 ar 17 7 8 1 18 47 23 1 19 37 14 ar 20 35 27 am 21 10 39 1 22 33 39 1 23 33 32 ar 24 14 32 ar 25 14 24 1 26 9 24 1 27 39 23 1 28 32 40 1 29 44 22 1 30 40 22 1 31 40 1 1 32 23 46 1 33 23 1 1 34 20 29 2 35 51 6 1 36 27 17 1 37 27 18 2 38 6 17 ar 39 6 4 ar 40 42 21 1 41 49 4 1 42 17 5 ar 43 8 29 1 44 8 55 1 45 8 56 1 46 22 38 1 47 22 45 1 48 4 15 ar 49 29 26 1 50 1 21 1 51 1 41 1 52 5 50 1 53 5 3 ar 54 15 3 ar 55 15 38 1 56 3 48 1 57 21 38 1 58 21 43 1 59 26 31 1