@MOLECULE 3'-o-sulfoinosine 5'-(dihydrogen phosphate) 40 42 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 1.9206 3.6450 0.2580 S.O2 1 UNL1 2.5679 2 P 3.7157 -2.9752 0.1101 P.3 1 UNL1 0.3573 3 O 0.1723 -0.4806 -1.3379 O.3 1 UNL1 -0.3885 4 O 1.5697 2.1939 -0.4514 O.3 1 UNL1 -0.7017 5 O -1.2060 2.4668 -0.2261 O.3 1 UNL1 -0.6005 6 O 2.6070 -1.9857 -0.4523 O.3 1 UNL1 -0.2255 7 O 2.6034 4.3765 -1.0263 O.3 1 UNL1 -0.7780 8 O 0.6466 4.2396 0.5748 O.2 1 UNL1 -0.8905 9 O 2.9323 3.4667 1.2476 O.2 1 UNL1 -0.8755 10 O 2.9627 -4.1490 0.8921 O.3 1 UNL1 -0.4216 11 O 4.3221 -2.1760 1.3515 O.3 1 UNL1 -0.3352 12 O 4.5902 -3.3389 -0.9855 O.2 1 UNL1 -0.2317 13 O -6.1632 -2.2729 0.6622 O.2 1 UNL1 -0.3685 14 N -2.0299 -0.6267 -0.6693 N.ar 1 UNL1 -0.4009 15 N -3.2219 -2.5254 -0.3347 N.ar 1 UNL1 -0.2848 16 N -3.8129 1.0167 -0.0477 N.ar 1 UNL1 -0.5169 17 N -5.8621 -0.0130 0.6292 N.ar 1 UNL1 -0.5405 18 C 0.9187 1.1687 0.2563 C.3 1 UNL1 0.0968 19 C -0.6243 1.2564 0.1351 C.3 1 UNL1 0.0445 20 C -0.9613 0.2914 -1.0470 C.3 1 UNL1 0.2582 21 C 1.2870 -0.1158 -0.5246 C.3 1 UNL1 0.0598 22 C 1.6318 -1.3142 0.3746 C.3 1 UNL1 -0.0709 23 C -3.2973 -0.2475 -0.2472 C.ar 1 UNL1 0.2104 24 C -2.0390 -2.0466 -0.7186 C.ar 1 UNL1 0.1026 25 C -4.0289 -1.4403 -0.0342 C.ar 1 UNL1 -0.1634 26 C -5.4134 -1.3668 0.4343 C.ar 1 UNL1 0.5975 27 C -5.1469 1.0403 0.4187 C.ar 1 UNL1 0.3159 28 H 1.2673 1.1481 1.3122 H 1 UNL1 0.1478 29 H -1.1031 0.9436 1.0914 H 1 UNL1 0.1509 30 H -1.2287 0.8384 -1.9908 H 1 UNL1 0.1815 31 H 2.1017 0.0793 -1.2760 H 1 UNL1 0.2026 32 H 0.7552 -1.9840 0.5059 H 1 UNL1 0.1524 33 H 1.9996 -0.9952 1.3673 H 1 UNL1 0.1447 34 H -0.6871 3.2670 0.0650 H 1 UNL1 0.3946 35 H -1.1783 -2.6117 -1.0406 H 1 UNL1 0.2089 36 H -3.2245 1.8381 -0.1347 H 1 UNL1 0.3502 37 H -5.5584 2.0503 0.5867 H 1 UNL1 0.1921 38 H 3.5819 4.3961 -1.0531 H 1 UNL1 0.4017 39 H 2.6535 -4.8597 0.2299 H 1 UNL1 0.3334 40 H 4.6943 -2.8590 2.0232 H 1 UNL1 0.3233 @BOND 1 30 20 1 2 3 20 1 3 3 21 1 4 31 21 1 5 38 7 1 6 20 14 1 7 20 19 1 8 35 24 1 9 7 1 1 10 12 2 2 11 24 14 ar 12 24 15 ar 13 14 23 ar 14 21 18 1 15 21 22 1 16 6 2 1 17 6 22 1 18 4 18 1 19 4 1 1 20 15 25 ar 21 23 16 ar 22 23 25 ar 23 5 34 1 24 5 19 1 25 36 16 1 26 16 27 ar 27 25 26 ar 28 2 10 1 29 2 11 1 30 19 18 1 31 19 29 1 32 39 10 1 33 18 28 1 34 1 8 2 35 1 9 2 36 22 32 1 37 22 33 1 38 27 37 1 39 27 17 ar 40 26 17 ar 41 26 13 2 42 11 40 1