REMARK Name = BDB030511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.095 -0.166 -1.400 0.00 0.00 +0.159 A ATOM 2 C LIG 1 1.262 0.528 -1.084 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.259 1.367 -0.034 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.399 0.314 -1.864 0.00 0.00 +0.163 A ATOM 5 N LIG 1 2.346 -0.561 -2.893 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.181 -1.181 -3.125 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.050 -1.031 -2.426 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.034 -0.009 -0.563 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -1.131 0.975 -0.328 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.259 -0.646 -1.044 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 -5.735 -0.306 1.453 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 -4.977 0.956 1.303 0.00 0.00 +0.116 C ATOM 13 C LIG 1 -3.880 0.923 0.207 0.00 0.00 +0.133 C ATOM 14 C LIG 1 -3.386 -0.513 -0.009 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -4.573 -1.415 -0.414 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -5.922 -0.957 0.158 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 -4.421 1.458 -1.007 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -3.677 1.697 -1.586 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 -7.001 -0.049 2.166 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 -8.798 -1.704 1.955 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -8.988 -1.334 1.035 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -9.172 -2.617 2.181 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 -7.660 -1.352 2.630 0.00 0.00 +0.225 C ATOM 24 O LIG 1 -7.238 -2.057 3.541 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 3.628 1.003 -1.633 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 3.765 2.117 -0.704 0.00 0.00 +0.075 C ATOM 27 C LIG 1 5.016 3.022 -0.900 0.00 0.00 +0.022 C ATOM 28 C LIG 1 4.185 3.889 -1.860 0.00 0.00 +0.004 C ATOM 29 C LIG 1 2.933 3.365 -1.137 0.00 0.00 +0.022 C ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 4.798 0.132 -1.870 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 C LIG 1 5.202 -0.642 -0.638 0.00 0.00 -0.012 A ATOM 32 C LIG 1 6.294 -0.253 0.128 0.00 0.00 +0.116 A ATOM 33 N LIG 1 6.714 -0.896 1.242 0.00 0.00 -0.251 NA ATOM 34 C LIG 1 6.019 -2.001 1.640 0.00 0.00 +0.144 A ATOM 35 C LIG 1 4.904 -2.455 0.934 0.00 0.00 +0.032 A ATOM 36 C LIG 1 4.502 -1.774 -0.214 0.00 0.00 +0.009 A BRANCH 34 37 ATOM 37 C LIG 1 6.444 -2.732 2.908 0.00 0.00 +0.434 C ATOM 38 F LIG 1 7.779 -2.652 3.173 0.00 0.00 -0.164 F ATOM 39 F LIG 1 6.162 -4.069 2.867 0.00 0.00 -0.164 F ATOM 40 F LIG 1 5.810 -2.263 4.022 0.00 0.00 -0.164 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 4 25 TORSDOF 11