REMARK Name = BDB035132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.229 1.197 -0.248 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 -0.413 1.607 0.918 0.00 0.00 +0.103 C ATOM 3 C LIG 1 0.892 0.803 1.131 0.00 0.00 +0.120 C ATOM 4 N LIG 1 1.716 0.775 -0.095 0.00 0.00 -0.326 N ATOM 5 C LIG 1 0.960 0.400 -1.315 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -0.348 1.218 -1.440 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.014 0.247 -0.013 0.00 0.00 +0.048 A ATOM 8 C LIG 1 3.933 0.382 -1.067 0.00 0.00 +0.134 A ATOM 9 N LIG 1 5.206 -0.090 -1.087 0.00 0.00 -0.249 NA ATOM 10 C LIG 1 5.617 -0.729 0.038 0.00 0.00 +0.125 A ATOM 11 C LIG 1 4.818 -0.905 1.155 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.513 -0.407 1.122 0.00 0.00 +0.027 A BRANCH 10 13 ATOM 13 C LIG 1 7.021 -1.249 0.027 0.00 0.00 +0.263 C ATOM 14 N LIG 1 7.711 -0.985 -1.142 0.00 0.00 -0.307 N ATOM 15 H LIG 1 7.179 -0.457 -1.833 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 7.497 -1.852 0.981 0.00 0.00 -0.269 OA BRANCH 14 17 ATOM 17 C LIG 1 9.106 -1.397 -1.355 0.00 0.00 +0.084 C ATOM 18 C LIG 1 10.148 -0.403 -0.806 0.00 0.00 +0.098 C ATOM 19 C LIG 1 10.240 0.212 -2.217 0.00 0.00 +0.252 C ATOM 20 F LIG 1 11.487 0.509 -2.647 0.00 0.00 -0.206 F ATOM 21 F LIG 1 9.485 1.315 -2.424 0.00 0.00 -0.206 F ATOM 22 C LIG 1 9.643 -1.101 -2.767 0.00 0.00 +0.098 C ENDBRANCH 14 17 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 C LIG 1 -1.879 -0.113 -0.084 0.00 0.00 +0.093 C BRANCH 23 33 ATOM 24 C LIG 1 -8.130 -0.353 1.131 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -7.823 1.117 1.096 0.00 0.00 +0.240 C ATOM 26 O LIG 1 -8.684 1.973 1.257 0.00 0.00 -0.271 OA ATOM 27 N LIG 1 -6.513 1.468 0.876 0.00 0.00 -0.306 N ATOM 28 H LIG 1 -6.340 2.455 1.018 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 -5.458 0.507 1.118 0.00 0.00 +0.102 C ATOM 30 C LIG 1 -5.779 -0.840 0.455 0.00 0.00 +0.148 C ATOM 31 N LIG 1 -4.829 -1.877 0.861 0.00 0.00 -0.286 NA ATOM 32 C LIG 1 -3.603 -1.512 1.030 0.00 0.00 +0.083 C ATOM 33 C LIG 1 -3.044 -0.102 0.924 0.00 0.00 +0.046 C ATOM 34 C LIG 1 -4.105 0.955 0.589 0.00 0.00 +0.035 C ATOM 35 C LIG 1 -7.171 -1.252 0.829 0.00 0.00 +0.010 C BRANCH 24 37 ATOM 36 C LIG 1 -10.508 -0.613 0.354 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -9.530 -0.749 1.513 0.00 0.00 +0.037 C ENDBRANCH 24 37 ENDBRANCH 23 33 ENDBRANCH 1 23 TORSDOF 6