REMARK Name = BDB018061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.098 0.664 -0.258 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.101 -0.264 0.081 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.253 -1.198 0.867 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.212 -0.135 -0.696 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.392 -0.777 0.063 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.605 0.025 -0.447 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.840 -0.100 0.416 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.883 -0.640 -0.341 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -6.136 -0.873 0.183 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -6.334 -0.542 1.524 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -5.300 0.008 2.302 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.880 -0.803 2.240 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.466 -0.870 -1.645 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.041 -1.238 -2.389 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -4.037 0.236 1.746 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -2.072 1.415 -0.520 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.138 -0.497 -1.831 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.531 -0.553 -2.890 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.679 1.296 -1.004 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.242 2.317 -0.360 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.682 1.987 -0.724 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.523 -2.292 -0.001 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.949 -2.988 1.144 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -2.224 -2.298 2.264 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -2.099 -4.375 1.140 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -2.633 -5.205 2.552 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.825 -5.101 -0.017 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.404 -4.432 -1.165 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.255 -3.041 -1.159 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.305 -0.143 0.167 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.365 -1.142 0.413 0.00 0.00 +0.015 A ATOM 32 C LIG 1 3.993 -0.876 0.271 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.512 0.387 -0.115 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.484 1.360 -0.410 0.00 0.00 +0.024 A ATOM 35 C LIG 1 5.857 1.105 -0.266 0.00 0.00 +0.015 A BRANCH 30 39 ATOM 36 C LIG 1 9.549 -1.575 1.488 0.00 0.00 +0.128 C ATOM 37 N LIG 1 8.155 -1.367 1.185 0.00 0.00 -0.314 N ATOM 38 H LIG 1 7.477 -1.714 1.851 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 7.771 -0.365 0.316 0.00 0.00 +0.244 C ATOM 40 O LIG 1 8.566 0.349 -0.285 0.00 0.00 -0.270 OA ENDBRANCH 30 39 ENDBRANCH 1 33 BRANCH 16 41 ATOM 41 C LIG 1 -2.916 2.332 -1.299 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.623 3.765 -0.965 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.738 4.696 -0.547 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -2.709 4.266 0.458 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 5