@MOLECULE (1s,2r,3s,4s,5r,6s)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl dihydrogen phosphate 41 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.7489 -0.3790 -0.3119 C.3 1 UNL1 0.1361 2 C -0.1732 0.9988 0.1411 C.3 1 UNL1 0.0039 3 C 2.2145 -0.0254 0.1541 C.3 1 UNL1 -0.0417 4 C 1.3134 1.1765 -0.2474 C.3 1 UNL1 0.1332 5 C 0.1555 -1.5326 0.1786 C.3 1 UNL1 0.0758 6 C 1.6013 -1.3660 -0.3136 C.3 1 UNL1 0.0764 7 H 2.6124 2.5915 0.2363 H 1 UNL1 0.3398 8 H 0.1964 -3.4729 -0.1981 H 1 UNL1 0.3442 9 H 3.2306 -2.4325 0.1075 H 1 UNL1 0.3403 10 H -0.0035 3.3169 1.5050 H 1 UNL1 0.3073 11 H -1.0436 4.6209 1.3517 H 1 UNL1 0.2820 12 H -2.4662 3.5454 -1.6875 H 1 UNL1 0.3015 13 H -2.8497 4.4478 -0.3369 H 1 UNL1 0.2789 14 H 4.1829 -1.0651 1.7236 H 1 UNL1 0.3023 15 H 5.8168 -1.0816 1.3659 H 1 UNL1 0.2949 16 H 5.5939 0.6572 -1.6952 H 1 UNL1 0.3108 17 H 6.5432 -0.4546 -0.8607 H 1 UNL1 0.2926 18 O -4.1125 -0.2880 -0.9807 O.2 1 UNL1 -0.2390 19 O 1.7329 2.2817 0.5401 O.3 1 UNL1 -0.5984 20 O -0.3759 -2.7053 -0.4205 O.3 1 UNL1 -0.5730 21 O 2.2738 -2.4457 0.3095 O.3 1 UNL1 -0.5915 22 O -3.9612 -1.2720 1.4181 O.3 1 UNL1 -0.3047 23 O -3.0716 -2.5687 -0.4961 O.3 1 UNL1 -0.3081 24 C -1.2929 3.1235 -0.0645 C.cat 1 UNL1 0.5321 25 C 4.6250 -0.2125 -0.1082 C.cat 1 UNL1 0.5355 26 O -1.9310 -0.4695 0.4770 O.3 1 UNL1 -0.3651 27 H -3.9143 -0.3534 1.8852 H 1 UNL1 0.3111 28 H -2.0662 -2.7820 -0.3398 H 1 UNL1 0.3472 29 N -0.9156 3.6369 1.1998 N.pl3 1 UNL1 -0.6671 30 N -2.1118 3.9863 -0.8432 N.pl3 1 UNL1 -0.6335 31 N 4.8829 -1.0596 0.9963 N.pl3 1 UNL1 -0.6842 32 N 5.7716 0.1848 -0.8204 N.pl3 1 UNL1 -0.6289 33 N -0.9829 1.9692 -0.5675 N.pl3 1 UNL1 -0.5591 34 N 3.4693 0.1940 -0.5429 N.pl3 1 UNL1 -0.6120 35 P -3.3358 -1.0741 -0.0429 P.3 1 UNL1 0.3237 36 H -0.8871 -0.4050 -1.4182 H 1 UNL1 0.1692 37 H -0.2710 1.0696 1.2592 H 1 UNL1 0.1574 38 H 2.3114 -0.0322 1.2709 H 1 UNL1 0.1442 39 H 1.4286 1.4270 -1.3252 H 1 UNL1 0.1600 40 H 0.1110 -1.6586 1.2842 H 1 UNL1 0.1515 41 H 1.6810 -1.4888 -1.4170 H 1 UNL1 0.1546 @BOND 1 16 32 1 2 12 30 1 3 36 1 1 4 41 6 1 5 39 4 1 6 18 35 2 7 17 32 1 8 30 13 1 9 30 24 1 10 32 25 1 11 33 24 2 12 33 2 1 13 34 25 2 14 34 3 1 15 23 28 1 16 23 35 1 17 20 8 1 18 20 5 1 19 6 3 1 20 6 5 1 21 6 21 1 22 1 2 1 23 1 5 1 24 1 26 1 25 4 2 1 26 4 3 1 27 4 19 1 28 25 31 1 29 24 29 1 30 35 26 1 31 35 22 1 32 9 21 1 33 2 37 1 34 3 38 1 35 5 40 1 36 7 19 1 37 31 15 1 38 31 14 1 39 29 11 1 40 29 10 1 41 22 27 1