@MOLECULE 6-[(4-bromo-2,3-dioxobutyl)sulfanyl]-9-(5-o-phosphono-alpha-d-ribofuranosyl)-9h-purine 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 BR 3.5381 3.0423 -0.5037 Br 1 UNL1111111111 -0.0457 2 S 3.4387 -2.4541 1.3763 S.3 1 UNL1111111111 0.2653 3 P -5.2806 2.2475 0.8699 P.3 1 UNL1111111111 0.3453 4 O -3.2093 -1.0164 0.3038 O.3 1 UNL1111111111 -0.4110 5 O -2.1438 -3.3863 -2.0790 O.3 1 UNL1111111111 -0.5064 6 O -1.9359 -0.8294 -2.7107 O.3 1 UNL1111111111 -0.5493 7 O -4.9343 1.6314 -0.5627 O.3 1 UNL1111111111 -0.2303 8 O -6.4867 1.3010 1.3379 O.3 1 UNL1111111111 -0.4251 9 O -4.1120 1.8776 1.8782 O.3 1 UNL1111111111 -0.3340 10 O -5.5108 3.6754 0.7614 O.2 1 UNL1111111111 -0.2036 11 O 5.5071 -1.4135 -0.7542 O.2 1 UNL1111111111 -0.3739 12 O 6.0143 1.4806 0.6155 O.2 1 UNL1111111111 -0.3714 13 N -1.4539 -2.5410 0.3776 N.ar 1 UNL1111111111 -0.3631 14 N 0.3744 -3.6448 1.1833 N.ar 1 UNL1111111111 -0.3217 15 N -0.3134 -0.4119 -0.2523 N.ar 1 UNL1111111111 -0.4927 16 N 2.0285 -0.4171 0.3218 N.ar 1 UNL1111111111 -0.5046 17 C -3.1149 -2.5723 -1.5138 C.3 1 UNL1111111111 0.0310 18 C -3.1579 -1.1333 -2.1017 C.3 1 UNL1111111111 0.0621 19 C -2.8566 -2.3394 0.0104 C.3 1 UNL1111111111 0.2427 20 C -3.4458 -0.2382 -0.8836 C.3 1 UNL1111111111 0.0177 21 C -4.9106 0.2221 -0.8287 C.3 1 UNL1111111111 -0.0667 22 C -0.3851 -1.6687 0.2514 C.ar 1 UNL1111111111 0.2569 23 C -0.9284 -3.7364 0.9391 C.ar 1 UNL1111111111 0.1585 24 C 0.7670 -2.3718 0.7814 C.ar 1 UNL1111111111 -0.1107 25 C 1.9865 -1.6767 0.7853 C.ar 1 UNL1111111111 0.1674 26 C 0.8982 0.1664 -0.1680 C.ar 1 UNL1111111111 0.2602 27 C 4.6532 -1.0992 1.4655 C.3 1 UNL1111111111 -0.4529 28 C 5.1591 -0.6753 0.1240 C.2 1 UNL1111111111 0.3881 29 C 5.2577 0.8410 -0.0619 C.2 1 UNL1111111111 0.3675 30 C 4.3798 1.4050 -1.1304 C.3 1 UNL1111111111 -0.3507 31 H -4.0657 -3.1269 -1.6719 H 1 UNL1111111111 0.1600 32 H -3.8825 -1.0331 -2.9349 H 1 UNL1111111111 0.1652 33 H -3.4890 -2.9708 0.6795 H 1 UNL1111111111 0.1586 34 H -2.7240 0.6127 -0.8073 H 1 UNL1111111111 0.1968 35 H -5.3851 0.2049 -1.8371 H 1 UNL1111111111 0.1458 36 H -5.5084 -0.4300 -0.1603 H 1 UNL1111111111 0.1556 37 H -1.4186 -2.8332 -2.4747 H 1 UNL1111111111 0.3440 38 H -1.2717 -0.5193 -2.0446 H 1 UNL1111111111 0.3512 39 H -1.5487 -4.6035 1.1212 H 1 UNL1111111111 0.2049 40 H 0.9884 1.2069 -0.5320 H 1 UNL1111111111 0.2153 41 H -7.0226 1.7765 2.0609 H 1 UNL1111111111 0.3302 42 H -3.7841 0.9212 1.6966 H 1 UNL1111111111 0.3243 43 H 4.2318 -0.2389 2.0327 H 1 UNL1111111111 0.2028 44 H 5.5057 -1.4711 2.0805 H 1 UNL1111111111 0.2063 45 H 4.9690 1.6549 -2.0332 H 1 UNL1111111111 0.1932 46 H 3.5699 0.7127 -1.4305 H 1 UNL1111111111 0.1970 @BOND 1 1 30 1 2 2 25 1 3 2 27 1 4 3 7 1 5 3 8 1 6 3 9 1 7 3 10 2 8 4 19 1 9 4 20 1 10 5 17 1 11 5 37 1 12 6 18 1 13 6 38 1 14 7 21 1 15 8 41 1 16 9 42 1 17 11 28 2 18 12 29 2 19 13 19 1 20 13 22 ar 21 13 23 ar 22 14 23 ar 23 14 24 ar 24 15 22 ar 25 15 26 ar 26 16 25 ar 27 16 26 ar 28 17 18 1 29 17 19 1 30 17 31 1 31 18 20 1 32 18 32 1 33 19 33 1 34 20 21 1 35 20 34 1 36 21 35 1 37 21 36 1 38 22 24 ar 39 23 39 1 40 24 25 ar 41 26 40 1 42 27 28 1 43 27 43 1 44 27 44 1 45 28 29 1 46 29 30 1 47 30 45 1 48 30 46 1