REMARK Name = BDB061377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.786 0.698 0.348 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.232 -0.607 0.348 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.153 -0.780 0.218 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.016 0.317 0.050 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.438 1.595 0.026 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.210 2.682 -0.131 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.936 1.791 0.172 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -6.858 2.515 -0.202 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -5.474 2.766 0.192 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -5.141 2.016 1.424 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.632 1.721 1.563 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -3.192 0.823 0.469 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -3.857 1.072 -0.837 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.526 2.464 -0.903 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 2.470 0.118 -0.093 0.00 0.00 -0.015 A ATOM 16 C LIG 1 3.184 -0.687 0.814 0.00 0.00 +0.009 A ATOM 17 C LIG 1 4.562 -0.882 0.680 0.00 0.00 +0.013 A ATOM 18 C LIG 1 5.253 -0.258 -0.360 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.562 0.524 -1.290 0.00 0.00 +0.013 A ATOM 20 C LIG 1 3.184 0.714 -1.149 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 C LIG 1 6.708 -0.496 -0.501 0.00 0.00 +0.246 C ATOM 22 N LIG 1 7.563 0.597 -0.636 0.00 0.00 -0.304 N ATOM 23 C LIG 1 8.962 0.339 -0.927 0.00 0.00 +0.132 C ATOM 24 C LIG 1 7.232 1.959 -0.238 0.00 0.00 +0.132 C ATOM 25 O LIG 1 7.093 -1.663 -0.507 0.00 0.00 -0.270 OA ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 26 ATOM 26 N LIG 1 -2.118 -1.694 0.569 0.00 0.00 -0.296 N ATOM 27 H LIG 1 -3.070 -1.316 0.542 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.105 -2.967 -0.062 0.00 0.00 +0.148 A ATOM 29 C LIG 1 -3.086 -3.881 0.335 0.00 0.00 +0.102 A ATOM 30 C LIG 1 -3.078 -5.060 -0.399 0.00 0.00 +0.155 A ATOM 31 CL LIG 1 -4.268 -6.282 -0.134 0.00 0.00 -0.060 Cl ATOM 32 N LIG 1 -2.174 -5.398 -1.334 0.00 0.00 -0.222 NA ATOM 33 C LIG 1 -1.245 -4.470 -1.567 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -1.165 -3.269 -0.980 0.00 0.00 -0.219 NA BRANCH 29 35 ATOM 35 N LIG 1 -4.117 -3.517 1.238 0.00 0.00 -0.353 N ATOM 36 H LIG 1 -4.575 -4.330 1.647 0.00 0.00 +0.143 HD ATOM 37 H LIG 1 -3.770 -2.873 1.949 0.00 0.00 +0.143 HD ENDBRANCH 29 35 ENDBRANCH 26 28 ENDBRANCH 2 26 TORSDOF 6