@MOLECULE n-[4-(3-amino-1-hydroxy-5,6,6a,7,9,9a-hexahydro-8h-pyrrolo[3',4':4,5]pyrido[2,3-d]pyrimidin-8-yl)benzoyl]glutamic acid 57 60 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -5.6144 -1.1997 -2.2334 O.2 1 UNL1 -0.4432 2 O 4.0661 -0.5285 -1.9569 O.2 1 UNL1 -0.5190 3 O 7.5490 -1.7811 -0.9068 O.3 1 UNL1 -0.5404 4 OXT 6.2123 -2.5815 0.6939 O.2 1 UNL1 -0.5127 5 OE2 5.3546 3.7584 -0.0329 O.3 1 UNL1 -0.5681 6 OE1 7.1370 2.6799 -0.8291 O.2 1 UNL1 -0.4996 7 N -1.8322 -0.7015 0.5233 N.pl3 1 UNL1 -0.4414 8 N -5.4971 0.7578 2.1372 N.pl3 1 UNL1 -0.5276 9 N -7.1080 1.3683 0.5151 N.ar 1 UNL1 -0.5789 10 N -7.2107 0.3037 -1.6455 N.ar 1 UNL1 -0.5973 11 N -8.9646 1.6920 -0.9303 N.pl3 1 UNL1 -0.6123 12 N 4.5394 -0.3350 0.2389 N.am 1 UNL1 -0.6196 13 C -3.8572 -1.0694 1.7332 C.3 1 UNL1 -0.1425 14 C -4.2060 -1.0605 0.2259 C.3 1 UNL1 -0.0642 15 C -2.3416 -1.3625 1.7425 C.3 1 UNL1 -0.0919 16 C -2.9182 -0.5362 -0.4685 C.3 1 UNL1 -0.0803 17 C -4.1079 0.3128 2.3682 C.3 1 UNL1 -0.0875 18 C -5.4066 -0.2474 -0.0792 C.ar 1 UNL1 -0.4133 19 C -5.9619 0.6100 0.8323 C.ar 1 UNL1 0.4332 20 C -0.5087 -0.7988 0.1554 C.ar 1 UNL1 0.3016 21 C -6.0315 -0.4477 -1.3873 C.ar 1 UNL1 0.6201 22 C 0.4568 -1.2927 1.0662 C.ar 1 UNL1 -0.3343 23 C -0.0767 -0.2983 -1.0978 C.ar 1 UNL1 -0.3206 24 C -7.7235 1.0845 -0.7374 C.ar 1 UNL1 0.5713 25 C 1.8043 -1.2290 0.7531 C.ar 1 UNL1 -0.0218 26 C 1.2744 -0.2365 -1.3876 C.ar 1 UNL1 0.0140 27 C 2.2252 -0.6728 -0.4558 C.ar 1 UNL1 -0.2557 28 C 3.6458 -0.5350 -0.8181 C.2 0 ACE0 0.6120 29 CA 5.9661 -0.2505 -0.0309 C.3 1 UNL1 0.0354 30 CB 6.6992 0.5554 1.0620 C.3 1 UNL1 -0.2833 31 CG 6.0995 1.9481 1.2523 C.3 1 UNL1 -0.3340 32 C 6.5438 -1.6665 -0.0114 C.2 1 UNL1 0.5993 33 CD 6.2963 2.7793 0.0239 C.2 1 UNL1 0.6490 34 H -4.4365 -1.8483 2.2685 H 1 UNL1 0.1602 35 H -4.3889 -2.1123 -0.1235 H 1 UNL1 0.1731 36 H -2.1463 -2.4570 1.7309 H 1 UNL1 0.1437 37 H -1.8366 -0.9396 2.6349 H 1 UNL1 0.1437 38 H -3.0043 0.5414 -0.7241 H 1 UNL1 0.1521 39 H -2.7210 -1.0942 -1.4090 H 1 UNL1 0.1586 40 H -3.3816 1.0510 1.9512 H 1 UNL1 0.1530 41 H -3.9494 0.2655 3.4681 H 1 UNL1 0.1463 42 H -5.7511 1.6024 2.6378 H 1 UNL1 0.2963 43 H -7.6416 1.7972 1.2586 H 1 UNL1 0.3197 44 H 0.1508 -1.7236 2.0115 H 1 UNL1 0.1563 45 H -0.8006 0.0492 -1.8276 H 1 UNL1 0.1698 46 H 2.5315 -1.6344 1.4591 H 1 UNL1 0.1449 47 H 1.6171 0.1520 -2.3534 H 1 UNL1 0.1716 48 H -9.1716 2.5480 -0.4524 H 1 UNL1 0.2945 49 H -9.3297 1.6426 -1.8751 H 1 UNL1 0.3258 50 HA 6.1354 0.2169 -1.0504 H 1 UNL1 0.2192 51 H 4.2658 -0.4780 1.1967 H 1 UNL1 0.3122 52 HB1 6.6791 0.0065 2.0263 H 1 UNL1 0.1559 53 HB2 7.7743 0.6409 0.7781 H 1 UNL1 0.1777 54 HG1 5.0160 1.8871 1.5041 H 1 UNL1 0.1918 55 HG2 6.5753 2.4583 2.1185 H 1 UNL1 0.1761 56 H 7.9427 -2.6883 -0.9588 H 1 UNL1 0.3543 57 HE2 5.4115 4.3191 -0.8444 H 1 UNL1 0.3568 @BOND 1 47 26 1 2 1 21 2 3 2 28 2 4 49 11 1 5 45 23 1 6 10 21 ar 7 10 24 ar 8 39 16 1 9 26 23 ar 10 26 27 ar 11 21 18 ar 12 23 20 ar 13 50 29 1 14 56 3 1 15 11 24 1 16 11 48 1 17 3 32 1 18 57 5 1 19 6 33 2 20 28 27 1 21 28 12 am 22 24 9 ar 23 38 16 1 24 16 14 1 25 16 7 1 26 27 25 ar 27 35 14 1 28 18 14 1 29 18 19 ar 30 5 33 1 31 29 32 1 32 29 12 1 33 29 30 1 34 32 4 2 35 33 31 1 36 20 7 1 37 20 22 ar 38 14 13 1 39 12 51 1 40 9 19 ar 41 9 43 1 42 7 15 1 43 25 22 ar 44 25 46 1 45 53 30 1 46 19 8 1 47 30 31 1 48 30 52 1 49 22 44 1 50 31 54 1 51 31 55 1 52 36 15 1 53 13 15 1 54 13 34 1 55 13 17 1 56 15 37 1 57 40 17 1 58 8 17 1 59 8 42 1 60 17 41 1