@MOLECULE n-(4-{[3-(2,6-diamino-4-oxo-1,4-dihydro-5-pyrimidinyl)propyl](12,12-dihydroxy-12-oxido-5-oxo-11-oxa-3-thia-6-aza-12lambda~5~-phosphadodecan-1-oyl)amino}benzoyl)-l-glutamic acid 86 87 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 7.0850 2.7123 -0.0599 N.am 1 GLU1 -0.5972 2 CA 8.5079 2.9697 -0.2669 C.3 1 GLU1 0.0369 3 CB 9.1393 1.9563 -1.2483 C.3 1 GLU1 -0.2844 4 CG 9.5888 0.6991 -0.5033 C.3 1 GLU1 -0.3513 5 CD 9.7744 -0.4359 -1.4534 C.2 1 GLU1 0.6493 6 OE2 10.6315 -1.3536 -0.9324 O.3 1 GLU1 -0.5658 7 OE1 9.2727 -0.6146 -2.5323 O.2 1 GLU1 -0.5177 8 C 8.7124 4.3672 -0.8422 C.2 1 GLU1 0.6024 9 O 7.6793 4.7293 -1.6425 O.3 1 GLU1 -0.5683 10 OXT 9.6574 5.0862 -0.6739 O.2 1 GLU1 -0.4791 11 C -10.2409 0.3163 -0.3162 C.3 0 UNK0 0.0170 12 C -9.1750 1.4203 -0.2262 C.3 0 UNK0 -0.3102 13 C -7.8058 0.7938 0.0435 C.3 0 UNK0 -0.3019 14 C -6.7002 1.8644 -0.0495 C.3 0 UNK0 -0.0556 15 N -5.3817 1.2635 0.1829 N.am 0 UNK0 -0.6072 16 C -4.7721 0.5642 -0.8385 C.2 0 UNK0 0.5945 17 O -5.3072 0.4600 -1.9235 O.2 0 UNK0 -0.5257 18 C -3.4496 -0.0952 -0.5237 C.3 0 UNK0 -0.4572 19 S -2.1247 1.1693 -0.5452 S.3 0 UNK0 0.1364 20 C -1.2530 0.8080 1.0348 C.3 0 UNK0 -0.4482 21 C 0.1667 1.2992 0.9060 C.2 0 UNK0 0.5921 22 O 0.4711 2.2891 0.2791 O.2 0 UNK0 -0.4824 23 N 1.1615 0.6420 1.6423 N.am 0 UNK0 -0.5228 24 C 0.9714 -0.6869 2.2460 C.3 0 UNK0 -0.0690 25 C 1.1351 -1.7972 1.1952 C.3 0 UNK0 -0.3133 26 C 1.2220 -3.1691 1.8786 C.3 0 UNK0 -0.1992 27 C 1.3967 -4.2405 0.8608 C.ar 0 UNK0 -0.4701 28 C 0.2246 -4.9445 0.4581 C.ar 0 UNK0 0.6431 29 O -0.9290 -4.7931 0.7934 O.2 0 UNK0 -0.5214 30 N 0.4270 -6.0090 -0.5093 N.ar 0 UNK0 -0.6211 31 C 1.7007 -6.3021 -0.9638 C.ar 0 UNK0 0.6019 32 N 1.8714 -7.3959 -1.7923 N.pl3 0 UNK0 -0.6112 33 N 2.7859 -5.5995 -0.6195 N.ar 0 UNK0 -0.6301 34 C 2.6299 -4.5682 0.2987 C.ar 0 UNK0 0.5119 35 N 3.7976 -3.9204 0.5962 N.pl3 0 UNK0 -0.5791 36 C 2.5306 1.0025 1.4318 C.ar 0 UNK0 0.2422 37 C 3.3519 1.1784 2.5553 C.ar 0 UNK0 -0.2269 38 C 4.6948 1.4874 2.3791 C.ar 0 UNK0 -0.0606 39 C 5.2201 1.6244 1.0921 C.ar 0 UNK0 -0.1683 40 C 4.3996 1.4591 -0.0240 C.ar 0 UNK0 -0.0891 41 C 3.0531 1.1517 0.1396 C.ar 0 UNK0 -0.2049 42 C 6.6738 1.8993 0.9794 C.2 0 UNK0 0.6014 43 O 7.4917 1.4467 1.7604 O.2 0 UNK0 -0.5500 44 O -11.3997 0.9298 -0.9096 O.3 0 UNK0 -0.3546 45 P -12.8005 1.0919 -0.1441 P.3 0 UNK0 0.3383 46 O -12.8260 1.1665 1.3035 O.2 0 UNK0 -0.2407 47 O -13.3700 2.3273 -0.9876 O.3 0 UNK0 -0.3509 48 O -13.7020 -0.0885 -0.7065 O.3 0 UNK0 -0.2854 49 H 6.4427 3.0982 -0.7378 H 1 GLU1 0.3347 50 HA 9.0446 2.9241 0.7306 H 1 GLU1 0.2032 51 HB1 8.4091 1.6952 -2.0472 H 1 GLU1 0.1810 52 HB2 10.0015 2.4092 -1.7778 H 1 GLU1 0.1624 53 HG1 10.5165 0.8864 0.0822 H 1 GLU1 0.1896 54 HG2 8.8367 0.3987 0.2713 H 1 GLU1 0.2136 55 HE2 10.7771 -2.1392 -1.5139 H 1 GLU1 0.3554 56 H 7.7645 5.6398 -2.0231 H 1 GLU1 0.3659 57 H -9.9730 -0.4489 -1.0788 H 0 UNK0 0.1299 58 H -10.3843 -0.1877 0.6572 H 0 UNK0 0.1311 59 H -9.4336 2.1475 0.5653 H 0 UNK0 0.1489 60 H -9.1628 1.9949 -1.1745 H 0 UNK0 0.1550 61 H -7.5938 -0.0044 -0.7009 H 0 UNK0 0.1634 62 H -7.7869 0.3062 1.0316 H 0 UNK0 0.1402 63 H -6.8689 2.6734 0.6934 H 0 UNK0 0.1319 64 H -6.7157 2.3356 -1.0631 H 0 UNK0 0.1614 65 H -4.9688 1.3745 1.0878 H 0 UNK0 0.3087 66 H -3.2302 -0.8474 -1.3165 H 0 UNK0 0.2050 67 H -3.4921 -0.6651 0.4199 H 0 UNK0 0.1763 68 H -1.3165 -0.2721 1.2630 H 0 UNK0 0.1842 69 H -1.7455 1.3468 1.8716 H 0 UNK0 0.1862 70 H -0.0236 -0.7421 2.7380 H 0 UNK0 0.1451 71 H 1.7152 -0.8173 3.0670 H 0 UNK0 0.1512 72 H 2.0331 -1.6127 0.5769 H 0 UNK0 0.1468 73 H 0.2896 -1.7930 0.4796 H 0 UNK0 0.1600 74 H 0.2952 -3.3539 2.4683 H 0 UNK0 0.1632 75 H 2.0416 -3.1906 2.6239 H 0 UNK0 0.1341 76 H -0.3854 -6.5512 -0.7852 H 0 UNK0 0.3309 77 H 2.7930 -7.5570 -2.1688 H 0 UNK0 0.3296 78 H 1.1031 -7.7704 -2.3092 H 0 UNK0 0.3098 79 H 4.6457 -4.1732 0.1260 H 0 UNK0 0.3224 80 H 3.7829 -3.0726 1.1222 H 0 UNK0 0.3150 81 H 2.9344 1.0904 3.5563 H 0 UNK0 0.1700 82 H 5.3486 1.6209 3.2471 H 0 UNK0 0.1742 83 H 4.8054 1.5545 -1.0324 H 0 UNK0 0.1604 84 H 2.4025 1.0444 -0.7300 H 0 UNK0 0.1846 85 H -12.6544 3.0577 -1.0322 H 0 UNK0 0.3186 86 H -13.7031 -0.0449 -1.7355 H 0 UNK0 0.3099 @BOND 1 7 5 2 2 78 32 1 3 77 32 1 4 51 3 1 5 56 9 1 6 17 16 2 7 32 31 1 8 52 3 1 9 86 48 1 10 9 8 1 11 55 6 1 12 5 6 1 13 5 4 1 14 66 18 1 15 3 4 1 16 3 2 1 17 60 12 1 18 57 11 1 19 64 14 1 20 83 40 1 21 85 47 1 22 47 45 1 23 31 33 ar 24 31 30 ar 25 44 11 1 26 44 45 1 27 8 10 2 28 8 2 1 29 16 18 1 30 16 15 am 31 76 30 1 32 49 1 1 33 84 41 1 34 48 45 1 35 61 13 1 36 33 34 ar 37 19 18 1 38 19 20 1 39 18 67 1 40 30 28 ar 41 4 53 1 42 4 54 1 43 11 12 1 44 11 58 1 45 2 1 1 46 2 50 1 47 12 13 1 48 12 59 1 49 45 46 2 50 1 42 am 51 14 13 1 52 14 15 1 53 14 63 1 54 40 41 ar 55 40 39 ar 56 13 62 1 57 79 35 1 58 41 36 ar 59 15 65 1 60 22 21 2 61 34 35 1 62 34 27 ar 63 28 29 2 64 28 27 ar 65 73 25 1 66 72 25 1 67 35 80 1 68 27 26 1 69 21 20 1 70 21 23 am 71 42 39 1 72 42 43 2 73 20 68 1 74 20 69 1 75 39 38 ar 76 25 26 1 77 25 24 1 78 36 23 1 79 36 37 ar 80 23 24 1 81 26 74 1 82 26 75 1 83 24 70 1 84 24 71 1 85 38 37 ar 86 38 82 1 87 37 81 1