REMARK Name = BDB036735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.134 -0.392 -0.930 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -1.328 -0.015 -0.590 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -1.457 0.526 0.732 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -1.042 -0.389 1.760 0.00 0.00 +0.175 C ATOM 5 C LIG 1 0.474 -0.524 1.610 0.00 0.00 +0.172 C ATOM 6 C LIG 1 0.760 -1.175 0.246 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 2.184 -1.426 0.079 0.00 0.00 -0.243 N ATOM 8 N LIG 1 2.645 -2.690 0.114 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 3.960 -2.641 -0.043 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 4.333 -1.327 -0.158 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.209 -0.537 -0.081 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.709 -0.894 -0.330 0.00 0.00 +0.009 A ATOM 13 C LIG 1 6.724 -1.856 -0.460 0.00 0.00 +0.051 A ATOM 14 C LIG 1 8.051 -1.463 -0.625 0.00 0.00 +0.162 A ATOM 15 F LIG 1 9.001 -2.400 -0.748 0.00 0.00 -0.202 F ATOM 16 C LIG 1 8.390 -0.119 -0.664 0.00 0.00 +0.193 A ATOM 17 F LIG 1 9.668 0.253 -0.824 0.00 0.00 -0.199 F ATOM 18 C LIG 1 7.394 0.837 -0.535 0.00 0.00 +0.162 A ATOM 19 F LIG 1 7.705 2.140 -0.569 0.00 0.00 -0.202 F ATOM 20 C LIG 1 6.061 0.463 -0.369 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -1.865 1.075 -1.552 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -3.199 1.480 -1.371 0.00 0.00 -0.272 N ATOM 23 C LIG 1 -3.719 2.504 -2.267 0.00 0.00 +0.138 C ATOM 24 O LIG 1 -1.140 1.611 -2.394 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.161 0.670 -0.719 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -4.763 1.085 0.483 0.00 0.00 +0.076 A ATOM 27 C LIG 1 -5.725 0.243 1.074 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -6.073 -0.977 0.491 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -5.470 -1.368 -0.699 0.00 0.00 +0.043 A ATOM 30 CL LIG 1 -5.898 -2.867 -1.424 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -4.521 -0.551 -1.309 0.00 0.00 +0.044 A BRANCH 26 32 ATOM 32 C LIG 1 -4.427 2.399 1.146 0.00 0.00 +0.419 C ATOM 33 F LIG 1 -5.053 3.447 0.536 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -3.104 2.718 1.161 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -4.825 2.459 2.453 0.00 0.00 -0.166 F ENDBRANCH 26 32 ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 37 ATOM 36 C LIG 1 1.001 -0.889 -3.107 0.00 0.00 +0.194 C ATOM 37 O LIG 1 0.083 -1.256 -2.083 0.00 0.00 -0.374 OA ENDBRANCH 1 37 BRANCH 5 38 ATOM 38 O LIG 1 1.067 0.784 1.689 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 0.415 1.429 1.344 0.00 0.00 +0.210 HD ENDBRANCH 5 38 BRANCH 4 40 ATOM 40 C LIG 1 -1.444 0.207 3.115 0.00 0.00 +0.190 C BRANCH 40 41 ATOM 41 O LIG 1 -2.863 0.125 3.265 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 -3.092 0.638 4.061 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 9