REMARK Name = BDB010725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.696 -0.909 -0.390 0.00 0.00 -0.307 N ATOM 2 C LIG 1 0.606 -1.105 0.022 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.484 -2.041 1.041 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.513 -2.557 1.730 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 2.688 -2.080 1.303 0.00 0.00 +0.203 A ATOM 6 N LIG 1 2.909 -1.177 0.331 0.00 0.00 -0.208 NA ATOM 7 N LIG 1 -0.812 -2.390 1.269 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 1.873 -0.640 -0.339 0.00 0.00 +0.149 A ATOM 9 C LIG 1 -1.506 -1.722 0.382 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.876 -2.615 2.005 0.00 0.00 +0.220 A ATOM 11 N LIG 1 3.707 -3.526 2.979 0.00 0.00 -0.269 N ATOM 12 H LIG 1 2.837 -3.911 3.307 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 4.926 -3.834 3.440 0.00 0.00 +0.440 A ATOM 14 O LIG 1 5.176 -4.628 4.332 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.853 -3.103 2.740 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 5.117 -2.309 1.800 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 N LIG 1 -2.856 -1.762 0.198 0.00 0.00 -0.294 N ATOM 18 C LIG 1 -3.368 -3.122 -0.188 0.00 0.00 +0.099 C ATOM 19 C LIG 1 -3.184 -3.333 -1.691 0.00 0.00 +0.030 C ATOM 20 C LIG 1 -4.861 -3.266 0.182 0.00 0.00 +0.182 C ATOM 21 O LIG 1 -5.112 -3.156 1.591 0.00 0.00 -0.376 OA ATOM 22 C LIG 1 -4.161 -2.316 2.264 0.00 0.00 +0.179 C ATOM 23 C LIG 1 -3.613 -1.205 1.360 0.00 0.00 +0.136 C ENDBRANCH 9 17 BRANCH 8 24 ATOM 24 N LIG 1 2.093 0.298 -1.332 0.00 0.00 -0.324 N ATOM 25 H LIG 1 1.347 0.974 -1.404 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 3.410 0.915 -1.558 0.00 0.00 +0.072 C ATOM 27 C LIG 1 4.455 -0.091 -2.031 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 3.856 1.814 -0.399 0.00 0.00 +0.009 C ATOM 29 C LIG 1 4.665 1.288 0.824 0.00 0.00 +0.005 C ATOM 30 C LIG 1 5.372 2.658 0.851 0.00 0.00 +0.001 C ATOM 31 C LIG 1 5.061 2.766 -0.655 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 1 32 ATOM 32 C LIG 1 -1.174 -0.087 -1.486 0.00 0.00 +0.129 C BRANCH 32 39 ATOM 33 C LIG 1 -3.945 3.361 0.565 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -2.998 3.805 -0.553 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -3.305 3.144 -1.905 0.00 0.00 +0.252 C ATOM 36 F LIG 1 -3.170 4.082 -2.886 0.00 0.00 -0.205 F ATOM 37 F LIG 1 -4.603 2.751 -1.948 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -2.402 1.971 -2.282 0.00 0.00 +0.081 C ATOM 39 C LIG 1 -1.953 1.172 -1.056 0.00 0.00 +0.014 C ATOM 40 C LIG 1 -1.168 2.074 -0.081 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -1.534 3.561 -0.171 0.00 0.00 +0.009 C ENDBRANCH 32 39 ENDBRANCH 1 32 TORSDOF 7