REMARK Name = BDB041235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.358 0.524 0.517 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.135 0.489 1.405 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.737 0.446 0.691 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -2.355 0.725 1.901 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -3.728 0.657 2.032 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -4.016 0.994 3.373 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -2.800 1.244 3.973 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -4.547 0.322 1.015 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -3.906 0.056 -0.137 0.00 0.00 +0.166 A ATOM 10 O LIG 1 -1.780 1.080 3.086 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.562 0.108 -0.331 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -4.712 -0.291 -1.312 0.00 0.00 +0.059 A ATOM 13 C LIG 1 -5.936 -0.970 -1.284 0.00 0.00 +0.058 A ATOM 14 N LIG 1 -6.607 -1.263 -2.435 0.00 0.00 -0.239 NA ATOM 15 C LIG 1 -6.068 -0.876 -3.597 0.00 0.00 +0.221 A ATOM 16 N LIG 1 -4.912 -0.227 -3.739 0.00 0.00 -0.243 NA ATOM 17 C LIG 1 -4.265 0.043 -2.587 0.00 0.00 +0.126 A BRANCH 13 18 ATOM 18 C LIG 1 -6.577 -1.467 0.005 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -7.543 -0.572 0.749 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -8.052 -1.802 0.063 0.00 0.00 +0.010 C ENDBRANCH 13 18 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 0.187 -0.340 -0.514 0.00 0.00 +0.138 C BRANCH 21 25 ATOM 22 C LIG 1 4.504 0.049 -0.465 0.00 0.00 +0.017 A ATOM 23 C LIG 1 3.705 1.043 -1.042 0.00 0.00 +0.012 A ATOM 24 C LIG 1 2.312 0.916 -1.054 0.00 0.00 +0.006 A ATOM 25 C LIG 1 1.693 -0.217 -0.508 0.00 0.00 -0.030 A ATOM 26 C LIG 1 2.493 -1.218 0.058 0.00 0.00 +0.006 A ATOM 27 C LIG 1 3.885 -1.089 0.070 0.00 0.00 +0.012 A BRANCH 22 30 ATOM 28 C LIG 1 6.174 2.452 0.587 0.00 0.00 +0.150 C ATOM 29 N LIG 1 6.691 1.236 0.004 0.00 0.00 -0.333 N ATOM 30 C LIG 1 5.965 0.149 -0.435 0.00 0.00 +0.141 A ATOM 31 N LIG 1 6.789 -0.823 -0.786 0.00 0.00 -0.224 NA ATOM 32 C LIG 1 8.081 -0.342 -0.627 0.00 0.00 +0.162 A ATOM 33 C LIG 1 8.023 0.948 -0.135 0.00 0.00 +0.119 A BRANCH 32 34 ATOM 34 C LIG 1 9.291 -1.170 -0.949 0.00 0.00 +0.436 C ATOM 35 F LIG 1 9.300 -1.602 -2.238 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.390 -2.271 -0.158 0.00 0.00 -0.164 F ATOM 37 F LIG 1 10.446 -0.467 -0.772 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 22 30 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 7