@MOLECULE n-[(2e)-2-butenoyl]-9-(5-o-phosphono-beta-d-ribofuranosyl)-9h-purin-2-amine 46 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.7482 -0.6130 -0.6251 C.3 1 UNL1 0.2475 2 C -0.4555 -1.5695 0.5736 C.3 1 UNL1 0.0279 3 C -1.7796 -2.3471 0.7374 C.3 1 UNL1 0.0897 4 C -2.8259 -1.3953 0.1103 C.3 1 UNL1 0.0255 5 C -0.8588 1.9643 -0.2164 C.ar 1 UNL1 0.1746 6 C 2.5801 2.8530 0.2720 C.ar 1 UNL1 0.1880 7 C -3.5571 -0.5524 1.1651 C.3 1 UNL1 -0.0229 8 C 9.0112 -1.7278 -0.7157 C.3 1 UNL1 -0.4708 9 H 1.4056 -1.9352 0.0841 H 1 UNL1 0.3660 10 H -0.9339 -3.7598 -0.3592 H 1 UNL1 0.3486 11 H 4.2580 -1.1343 -0.4536 H 1 UNL1 0.3318 12 C 3.4033 0.6741 -0.0095 C.ar 1 UNL1 0.5429 13 O -6.7938 -0.4871 0.6093 O.2 1 UNL1 -0.1925 14 O 6.0874 1.1263 0.8577 O.2 1 UNL1 -0.3898 15 O 0.5700 -2.4585 0.2317 O.3 1 UNL1 -0.5531 16 O -1.8226 -3.5483 0.0127 O.3 1 UNL1 -0.5380 17 O -5.4763 -0.2470 -1.5462 O.3 1 UNL1 -0.3608 18 O -6.1631 1.8249 -0.2286 O.3 1 UNL1 -0.2827 19 C 5.8040 0.0896 0.3245 C.2 1 UNL1 0.5941 20 O -4.3127 0.4884 0.5584 O.3 1 UNL1 -0.3707 21 H -4.4997 -0.0576 -1.7892 H 1 UNL1 0.3204 22 H -5.3145 2.3701 -0.4266 H 1 UNL1 0.3058 23 C 6.7506 -1.0030 0.0181 C.2 1 UNL1 -0.3518 24 C 7.9875 -0.7024 -0.3967 C.2 1 UNL1 0.0213 25 O -2.1385 -0.4887 -0.7650 O.3 1 UNL1 -0.4067 26 N 4.4777 -0.2000 -0.1053 N.am 1 UNL1 -0.5594 27 N 2.1824 0.0816 -0.2096 N.ar 1 UNL1 -0.5842 28 N 0.0038 2.9464 0.0259 N.ar 1 UNL1 -0.3393 29 N 3.6169 2.0124 0.2300 N.ar 1 UNL1 -0.4421 30 P -5.7856 0.2892 -0.0796 P.3 1 UNL1 0.3563 31 C 1.1528 0.9565 -0.1838 C.ar 1 UNL1 0.2622 32 C 1.2771 2.3723 0.0596 C.ar 1 UNL1 -0.1356 33 N -0.2019 0.7137 -0.3516 N.ar 1 UNL1 -0.3996 34 H -0.3501 -0.9935 -1.6015 H 1 UNL1 0.1721 35 H -0.1730 -1.0238 1.4989 H 1 UNL1 0.1498 36 H -1.9971 -2.6276 1.7879 H 1 UNL1 0.1515 37 H -3.5054 -1.9592 -0.5730 H 1 UNL1 0.1868 38 H -1.9360 2.0463 -0.3037 H 1 UNL1 0.2151 39 H 2.8006 3.9120 0.4705 H 1 UNL1 0.2030 40 H -4.1337 -1.1963 1.8604 H 1 UNL1 0.1429 41 H -2.8413 0.0628 1.7593 H 1 UNL1 0.1429 42 H 6.4029 -2.0200 0.1680 H 1 UNL1 0.1739 43 H 8.3123 0.3381 -0.5277 H 1 UNL1 0.1609 44 H 9.3248 -1.6629 -1.7702 H 1 UNL1 0.1682 45 H 9.9195 -1.5866 -0.1070 H 1 UNL1 0.1694 46 H 8.6691 -2.7581 -0.5448 H 1 UNL1 0.1604 @BOND 1 21 17 1 2 44 8 1 3 34 1 1 4 17 30 1 5 25 1 1 6 25 4 1 7 8 46 1 8 8 24 1 9 8 45 1 10 1 33 1 11 1 2 1 12 37 4 1 13 43 24 1 14 11 26 1 15 22 18 1 16 24 23 2 17 10 16 1 18 33 5 ar 19 33 31 ar 20 38 5 1 21 18 30 1 22 5 28 ar 23 27 31 ar 24 27 12 ar 25 31 32 ar 26 26 12 1 27 26 19 am 28 30 20 1 29 30 13 2 30 12 29 ar 31 16 3 1 32 23 42 1 33 23 19 1 34 28 32 ar 35 32 6 ar 36 9 15 1 37 4 3 1 38 4 7 1 39 29 6 ar 40 15 2 1 41 6 39 1 42 19 14 2 43 20 7 1 44 2 3 1 45 2 35 1 46 3 36 1 47 7 41 1 48 7 40 1