@MOLECULE adenosine diphosphate 42 44 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P -3.1190 -0.2003 -1.2705 P.3 1 UNL1 0.3585 2 P -2.5156 1.8969 0.8618 P.3 1 UNL1 0.4039 3 O 1.1325 -2.3935 -0.9596 O.3 1 UNL1 -0.4249 4 O 1.1673 -3.2060 2.2650 O.3 1 UNL1 -0.5317 5 O -1.1822 -3.0952 1.2025 O.3 1 UNL1 -0.5799 6 O -1.7782 -0.6270 -2.0077 O.3 1 UNL1 -0.2032 7 O -2.8277 1.1356 -0.4972 O.3 1 UNL1 -0.1832 8 O -3.3511 -1.3110 -0.1288 O.3 1 UNL1 -0.4597 9 O -4.1615 -0.0534 -2.2702 O.2 1 UNL1 -0.2220 10 O -1.4603 1.0233 1.6694 O.3 1 UNL1 -0.4204 11 O -3.7845 1.7650 1.7965 O.3 1 UNL1 -0.2803 12 O -2.1928 3.2528 0.4726 O.2 1 UNL1 -0.1934 13 N 2.8676 -1.2001 -0.0030 N.ar 1 UNL1 -0.3772 14 N 4.7437 -0.2144 -0.8583 N.ar 1 UNL1 -0.3344 15 N 1.6500 0.8904 0.6464 N.ar 1 UNL1 -0.5563 16 N 2.9267 2.8971 0.1844 N.ar 1 UNL1 -0.5700 17 N 5.0507 2.8784 -0.7924 N.pl3 1 UNL1 -0.5429 18 C 0.9895 -2.1021 1.4271 C.3 1 UNL1 0.0727 19 C -0.4263 -1.9650 0.8119 C.3 1 UNL1 0.0699 20 C 1.9226 -2.2966 0.1978 C.3 1 UNL1 0.2418 21 C -0.2268 -2.0206 -0.7144 C.3 1 UNL1 0.0379 22 C -0.4640 -0.6953 -1.4512 C.3 1 UNL1 -0.0684 23 C 2.6833 0.1711 0.1299 C.ar 1 UNL1 0.3049 24 C 4.1301 -1.3712 -0.6443 C.ar 1 UNL1 0.1429 25 C 3.8811 0.7746 -0.3906 C.ar 1 UNL1 -0.2113 26 C 3.9739 2.1892 -0.3424 C.ar 1 UNL1 0.4641 27 C 1.8443 2.2303 0.6410 C.ar 1 UNL1 0.3024 28 H 1.2707 -1.2271 2.0557 H 1 UNL1 0.1779 29 H -0.9364 -1.0527 1.1825 H 1 UNL1 0.1762 30 H 2.4942 -3.2608 0.2489 H 1 UNL1 0.1732 31 H -0.8082 -2.8564 -1.1714 H 1 UNL1 0.1709 32 H 0.1230 -0.6819 -2.4047 H 1 UNL1 0.1581 33 H -0.1478 0.1829 -0.8618 H 1 UNL1 0.1548 34 H 0.4224 -3.8470 2.1626 H 1 UNL1 0.3476 35 H -2.1366 -2.8729 1.1197 H 1 UNL1 0.3489 36 H 4.5124 -2.3511 -0.8917 H 1 UNL1 0.2017 37 H 1.0312 2.8608 1.0515 H 1 UNL1 0.2111 38 H 5.8253 2.3882 -1.2010 H 1 UNL1 0.3306 39 H 5.0733 3.8796 -0.7480 H 1 UNL1 0.3252 40 H -4.1851 -1.8447 -0.3497 H 1 UNL1 0.3227 41 H -0.5202 1.1067 1.2697 H 1 UNL1 0.3468 42 H -3.9027 0.7700 2.0437 H 1 UNL1 0.3148 @BOND 1 32 22 1 2 9 1 2 3 6 22 1 4 6 1 1 5 22 33 1 6 22 21 1 7 1 7 1 8 1 8 1 9 38 17 1 10 31 21 1 11 3 21 1 12 3 20 1 13 36 24 1 14 14 24 ar 15 14 25 ar 16 17 39 1 17 17 26 1 18 21 19 1 19 24 13 ar 20 7 2 1 21 25 26 ar 22 25 23 ar 23 40 8 1 24 26 16 ar 25 13 23 ar 26 13 20 1 27 23 15 ar 28 16 27 ar 29 20 30 1 30 20 18 1 31 12 2 2 32 27 15 ar 33 27 37 1 34 19 29 1 35 19 5 1 36 19 18 1 37 2 10 1 38 2 11 1 39 35 5 1 40 41 10 1 41 18 28 1 42 18 4 1 43 11 42 1 44 34 4 1