@MOLECULE 5'-{[(3s)-3-amino-3-carboxypropyl](methyl)amino}-5'-deoxyadenosine 50 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.6226 -1.3473 -1.3708 O.3 1 UNL1 -0.4268 2 O -0.2292 -3.4998 0.9208 O.3 1 UNL1 -0.5432 3 O 2.0226 -3.9735 -0.2178 O.3 1 UNL1 -0.5254 4 O -6.8927 0.2951 1.0629 O.3 1 UNL1 -0.5268 5 OXT -4.9237 -0.6628 1.2037 O.2 1 UNL1 -0.4613 6 N 2.7585 -0.5478 -0.9561 N.ar 1 UNL1 -0.3783 7 N -1.3781 0.8060 -0.5156 N.3 1 UNL1 -0.4078 8 N 3.7253 1.4061 -1.6407 N.ar 1 UNL1 -0.3366 9 N 2.7137 -0.0786 1.4924 N.ar 1 UNL1 -0.5395 10 N -6.1146 2.1279 -0.6712 N.3 1 UNL1 -0.6595 11 N 3.6866 2.0638 2.0595 N.ar 1 UNL1 -0.5707 12 N 4.5494 3.5512 0.4755 N.pl3 1 UNL1 -0.5494 13 C -0.2108 -1.4447 -0.2136 C.3 1 UNL1 0.0490 14 C 0.5348 -2.3190 0.8148 C.3 1 UNL1 0.0531 15 C 1.9126 -2.6369 0.1709 C.3 1 UNL1 0.0567 16 C 1.9419 -1.7493 -1.1045 C.3 1 UNL1 0.2390 17 C -0.5125 -0.0344 0.3226 C.3 1 UNL1 -0.1485 18 C -2.7446 0.2561 -0.6632 C.3 1 UNL1 -0.1099 19 C 2.9785 0.2070 0.1905 C.ar 1 UNL1 0.2967 20 C 3.2069 0.2530 -2.0466 C.ar 1 UNL1 0.1429 21 C -3.7175 1.4274 -0.4081 C.3 1 UNL1 -0.3127 22 C -0.7660 1.1200 -1.8203 C.3 1 UNL1 -0.2680 23 C 3.6048 1.4216 -0.2519 C.ar 1 UNL1 -0.2038 24 CA -5.1789 0.9881 -0.5602 C.3 1 UNL1 -0.0737 25 C 3.9575 2.3617 0.7513 C.ar 1 UNL1 0.4681 26 C -5.6169 0.1435 0.6454 C.2 1 UNL1 0.6137 27 C 3.0924 0.8855 2.3601 C.ar 1 UNL1 0.3074 28 H 0.1495 -4.0900 1.6090 H 1 UNL1 0.3286 29 H 1.1524 -4.3175 -0.5408 H 1 UNL1 0.3360 30 H -7.3888 1.0012 0.5595 H 1 UNL1 0.3688 31 H1 -6.2205 2.4413 -1.6233 H 1 UNL1 0.2635 32 H2 -5.8270 2.9118 -0.1019 H 1 UNL1 0.2628 33 H 4.7914 4.1855 1.2120 H 1 UNL1 0.3234 34 H 4.7668 3.7947 -0.4725 H 1 UNL1 0.3289 35 H -1.1252 -1.9532 -0.5980 H 1 UNL1 0.1696 36 H 0.6380 -1.8464 1.8128 H 1 UNL1 0.1597 37 H 2.7777 -2.4809 0.8509 H 1 UNL1 0.1881 38 H 2.2683 -2.3061 -2.0199 H 1 UNL1 0.1729 39 H -0.9931 -0.1145 1.3278 H 1 UNL1 0.1635 40 H 0.4380 0.5238 0.4825 H 1 UNL1 0.1598 41 H -2.9360 -0.5492 0.0840 H 1 UNL1 0.1648 42 H -2.9246 -0.1921 -1.6608 H 1 UNL1 0.1192 43 H 3.1327 -0.0882 -3.0685 H 1 UNL1 0.2005 44 H -3.4851 2.2543 -1.1054 H 1 UNL1 0.1510 45 H -3.5252 1.8358 0.6050 H 1 UNL1 0.1686 46 H 0.2309 1.5635 -1.6576 H 1 UNL1 0.1476 47 H -1.3835 1.8749 -2.3320 H 1 UNL1 0.1359 48 H -0.6418 0.2515 -2.4868 H 1 UNL1 0.1337 49 HA -5.2927 0.3373 -1.4702 H 1 UNL1 0.1676 50 H 2.8945 0.6981 3.4309 H 1 UNL1 0.2009 @BOND 1 43 20 1 2 48 22 1 3 47 22 1 4 20 8 ar 5 20 6 ar 6 38 16 1 7 22 46 1 8 22 7 1 9 42 18 1 10 8 23 ar 11 31 10 1 12 49 24 1 13 1 16 1 14 1 13 1 15 44 21 1 16 16 6 1 17 16 15 1 18 6 19 ar 19 10 24 1 20 10 32 1 21 18 7 1 22 18 21 1 23 18 41 1 24 35 13 1 25 24 21 1 26 24 26 1 27 29 3 1 28 7 17 1 29 34 12 1 30 21 45 1 31 23 19 ar 32 23 25 ar 33 3 15 1 34 13 17 1 35 13 14 1 36 15 14 1 37 15 37 1 38 19 9 ar 39 17 40 1 40 17 39 1 41 12 25 1 42 12 33 1 43 30 4 1 44 26 4 1 45 26 5 2 46 25 11 ar 47 14 2 1 48 14 36 1 49 2 28 1 50 9 27 ar 51 11 27 ar 52 27 50 1