Electronic Supplementary Material for PCCP This journal is (c) The owner Societies 2007 This file contains 60 statistically uncorrelated configurations composed of 1 central uracil molecule surrounded by the 200 nearest water molecules (cartesian coordinates). These structures were generated by the DICE Monte Carlo program. 612 Configuration number : 4L = 27.6746 27.6746 27.6746 H -0.04703 -1.96935 -0.00004 N -0.03560 -0.95102 -0.00008 C 1.22626 -0.36993 0.00001 N 1.18322 1.02330 0.00002 C 0.01086 1.75310 0.00002 C -1.21102 1.14804 0.00000 C -1.29541 -0.31248 -0.00008 H 2.08793 1.48116 0.00003 H -2.13333 1.72695 0.00003 O -2.33059 -0.97949 0.00005 H 0.13088 2.83821 0.00006 O 2.27634 -1.00633 0.00003 O 4.60092 -0.97910 -1.03625 H 4.26617 -1.16444 -1.96018 H 3.83585 -1.00647 -0.39285 O -4.77042 -0.09035 0.07235 H -4.90082 0.00491 1.05925 H -3.87435 -0.49616 -0.10778 O 3.70582 1.85330 -0.13486 H 3.95469 2.05764 -1.08164 H 4.49262 2.01902 0.45974 O -3.11946 -3.43076 0.62382 H -2.73176 -2.57918 0.27088 H -3.98007 -3.62538 0.15316 O -2.90180 -1.83098 -2.39146 H -2.40875 -1.44498 -1.61175 H -2.59459 -1.38673 -3.23309 O 0.38363 -3.98604 -0.19106 H 1.21713 -4.43210 0.13509 H -0.40748 -4.55745 0.02732 O 0.40049 -2.96728 -2.75182 H 0.26722 -3.83393 -3.23268 H 0.57279 -3.14664 -1.78321 O 3.64177 -2.94097 1.50966 H 2.88451 -2.50199 1.99330 H 3.57195 -2.74333 0.53184 O -4.47609 2.53420 -1.13650 H -4.09674 3.19639 -0.49022 H -4.63314 1.66436 -0.66876 O -0.72908 5.86561 0.92385 H -0.54042 5.53544 -0.00106 H 0.07440 5.71822 1.50070 O -2.48409 3.28935 -3.03572 H -1.65484 2.73051 -3.02543 H -3.08835 3.00276 -2.29220 O -3.14510 4.07025 1.18147 H -3.21183 3.51749 2.01218 H -2.38514 4.71424 1.26983 O 0.01488 2.26308 -2.79289 H 0.24533 1.29246 -2.86261 H 0.70176 2.80437 -3.27793 O 3.33853 4.70074 0.30503 H 3.62994 3.80701 0.64618 H 3.64592 4.81318 -0.63992 O -2.23453 1.96244 3.05631 H -2.38149 2.45747 3.91270 H -1.57155 1.22869 3.20505 O 1.79021 2.57817 3.48590 H 1.46983 2.68658 4.42700 H 1.20349 1.92493 3.00726 O 0.00248 -0.37556 -3.60778 H -0.00896 -1.26215 -3.14529 H -0.79869 -0.29894 -4.20134 O 1.30214 4.93152 2.36751 H 1.98743 5.12461 1.66527 H 1.44410 4.00921 2.72705 O 0.16277 0.48982 3.53667 H -0.16000 0.64287 4.47073 H 0.09069 -0.48249 3.31427 O 1.08261 5.68595 -1.73328 H 1.46229 6.34333 -1.08231 H 1.82375 5.28186 -2.26946 O 3.37913 -2.31974 -3.74618 H 2.92236 -1.51064 -3.37636 H 2.86569 -2.66174 -4.53326 O -5.21586 -3.41147 -1.14977 H -4.72977 -2.79626 -1.77050 H -6.19659 -3.37146 -1.34118 O 1.25095 -2.55745 3.73760 H 1.29461 -2.69652 4.72695 H 0.32601 -2.27691 3.48098 O 4.50321 2.28840 -2.70668 H 5.38912 1.93140 -3.00292 H 3.77105 1.73716 -3.10687 O -4.62124 0.72351 2.43228 H -3.81632 0.85486 3.01101 H -5.32688 1.38445 2.68782 O -1.27947 -1.96158 3.51126 H -1.91696 -1.33648 3.96173 H -1.38781 -2.87981 3.89230 O -1.50885 5.82263 -2.56658 H -0.52432 5.90239 -2.41042 H -1.75684 4.85695 -2.64413 O -4.59597 -3.71311 3.18755 H -4.07486 -3.43298 2.38129 H -4.73833 -4.70271 3.16508 O 2.54584 0.32370 -4.10353 H 1.60815 0.17172 -3.79096 H 2.61948 0.07565 -5.06950 O -4.78294 1.80393 -3.92754 H -5.65133 2.18406 -4.24608 H -4.61414 2.10049 -2.98754 O 5.99459 -2.22598 2.76611 H 6.79115 -2.52111 2.23842 H 5.16035 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