@MOLECULE (3as,4r,9s,10as)-2-ammonio-4-[(carbamoyloxy)methyl]-5,10,10-trihydroxy-6-iminio-3a,4,5,6,9,10-hexahydro-1h,8h-pyrrolo[1,2-c]purin-9-yl sulfate 44 46 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -4.1334 0.5818 -0.3985 S.O2 1 UNL1 2.5950 2 O 0.4350 2.0750 1.0690 O.3 1 UNL1 -0.5678 3 O -1.2379 1.1018 2.2039 O.3 1 UNL1 -0.5661 4 O -2.8561 1.4718 0.2202 O.3 1 UNL1 -0.8152 5 O 2.5647 -2.1658 -1.9865 O.3 1 UNL1 -0.3288 6 O 4.3020 0.2439 0.0605 O.3 1 UNL1 -0.4562 7 O -3.7295 -0.8545 0.2108 O.3 1 UNL1 -0.8538 8 O -5.3017 1.0655 0.2705 O.2 1 UNL1 -0.8383 9 O -4.0118 0.5905 -1.8246 O.2 1 UNL1 -0.8836 10 O 4.5277 2.5118 -0.1668 O.2 1 UNL1 -0.5299 11 N 0.0401 0.0167 -0.9470 N.pl3 1 UNL1 -0.4825 12 N 0.9300 -1.8577 1.9263 N.pl3 1 UNL1 -0.5610 13 N -1.0328 -1.2553 0.8504 N.2 1 UNL1 -0.6569 14 N 1.6089 -1.7587 -1.0283 N.4 1 UNL1 -0.3083 15 N 0.1945 -1.1813 -2.9559 N.2 1 UNL1 -0.5972 16 N -0.9815 -3.3639 1.9800 N.pl3 1 UNL1 -0.5922 17 N 6.2704 1.1823 0.5324 N.am 1 UNL1 -0.6808 18 C -0.0738 -0.1992 0.4967 C.3 1 UNL1 0.2841 19 C 1.3007 -0.6589 1.1231 C.3 1 UNL1 0.0021 20 C -0.6371 1.1914 0.9622 C.3 1 UNL1 0.4637 21 C -1.5550 1.6644 -0.2342 C.3 1 UNL1 0.1635 22 C 2.3304 -0.9829 0.0124 C.3 1 UNL1 -0.0313 23 C -1.0754 0.8504 -1.4525 C.3 1 UNL1 -0.1316 24 C 0.5834 -0.9981 -1.7483 C.2 1 UNL1 0.4994 25 C -0.4183 -2.1694 1.5757 C.cat 1 UNL1 0.5516 26 C 2.9875 0.3142 -0.5053 C.3 1 UNL1 -0.0284 27 C 4.9869 1.4289 0.1074 C.2 1 UNL1 0.7333 28 H 1.7035 0.1166 1.8221 H 1 UNL1 0.1974 29 H -1.4763 2.7642 -0.3952 H 1 UNL1 0.1667 30 H 3.1435 -1.6506 0.4176 H 1 UNL1 0.1833 31 H -0.6622 1.5141 -2.2503 H 1 UNL1 0.1795 32 H -1.8550 0.2434 -1.9653 H 1 UNL1 0.2031 33 H 1.6037 -2.6114 1.9332 H 1 UNL1 0.3066 34 H 2.4640 1.2375 -0.1815 H 1 UNL1 0.1837 35 H 3.0990 0.3259 -1.6049 H 1 UNL1 0.1583 36 H -2.2230 1.2034 2.1398 H 1 UNL1 0.3739 37 H 0.4570 2.4958 1.9629 H 1 UNL1 0.3548 38 H 0.6845 -1.8065 -3.5692 H 1 UNL1 0.2927 39 H -1.9753 -3.4649 1.8216 H 1 UNL1 0.3185 40 H -0.6478 -3.7816 2.8304 H 1 UNL1 0.3058 41 H 2.5206 -3.1661 -1.9236 H 1 UNL1 0.3064 42 H -2.7537 -1.0580 0.3786 H 1 UNL1 0.4455 43 H 6.5947 0.2603 0.7250 H 1 UNL1 0.3171 44 H 6.9119 1.9420 0.6375 H 1 UNL1 0.3241 @BOND 1 38 15 1 2 15 24 2 3 31 23 1 4 5 41 1 5 5 14 1 6 32 23 1 7 9 1 2 8 24 14 1 9 24 11 1 10 35 26 1 11 23 11 1 12 23 21 1 13 14 22 1 14 11 18 1 15 26 34 1 16 26 22 1 17 26 6 1 18 1 7 1 19 1 4 1 20 1 8 2 21 29 21 1 22 21 4 1 23 21 20 1 24 10 27 2 25 22 30 1 26 22 19 1 27 6 27 1 28 27 17 am 29 7 42 1 30 18 13 1 31 18 20 1 32 18 19 1 33 17 44 1 34 17 43 1 35 13 25 2 36 20 2 1 37 20 3 1 38 2 37 1 39 19 28 1 40 19 12 1 41 25 12 1 42 25 16 1 43 39 16 1 44 12 33 1 45 16 40 1 46 36 3 1