REMARK Name = BDB036736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.119 -1.374 1.193 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -1.617 -1.330 1.582 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -2.163 -0.011 1.619 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -1.465 0.852 2.530 0.00 0.00 +0.175 C ATOM 5 C LIG 1 -0.062 1.069 1.943 0.00 0.00 +0.172 C ATOM 6 C LIG 1 0.667 -0.285 1.956 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 2.039 -0.153 1.483 0.00 0.00 -0.243 N ATOM 8 N LIG 1 3.064 -0.427 2.311 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 4.188 -0.246 1.633 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 3.867 0.155 0.362 0.00 0.00 +0.113 A ATOM 11 C LIG 1 2.497 0.211 0.247 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 4.851 0.455 -0.662 0.00 0.00 +0.009 A ATOM 13 C LIG 1 4.483 0.929 -1.930 0.00 0.00 +0.051 A ATOM 14 C LIG 1 5.460 1.204 -2.887 0.00 0.00 +0.162 A ATOM 15 F LIG 1 5.082 1.655 -4.091 0.00 0.00 -0.202 F ATOM 16 C LIG 1 6.804 1.016 -2.605 0.00 0.00 +0.193 A ATOM 17 F LIG 1 7.734 1.282 -3.533 0.00 0.00 -0.199 F ATOM 18 C LIG 1 7.177 0.549 -1.354 0.00 0.00 +0.162 A ATOM 19 F LIG 1 8.472 0.361 -1.065 0.00 0.00 -0.202 F ATOM 20 C LIG 1 6.215 0.269 -0.384 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -2.462 -2.272 0.680 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -2.457 -2.088 -0.709 0.00 0.00 -0.272 N ATOM 23 C LIG 1 -3.151 -3.094 -1.509 0.00 0.00 +0.138 C ATOM 24 O LIG 1 -3.087 -3.206 1.195 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.340 -0.815 -1.333 0.00 0.00 +0.045 A ATOM 26 C LIG 1 -3.284 0.232 -1.137 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -3.051 1.468 -1.784 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -3.960 2.505 -1.564 0.00 0.00 +0.119 A ATOM 29 N LIG 1 -5.057 2.412 -0.783 0.00 0.00 -0.263 NA ATOM 30 C LIG 1 -5.286 1.218 -0.205 0.00 0.00 +0.111 A ATOM 31 C LIG 1 -1.935 1.635 -2.620 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -1.056 0.579 -2.835 0.00 0.00 +0.043 A ATOM 33 CL LIG 1 0.311 0.793 -3.857 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 -4.452 0.121 -0.353 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -1.262 -0.645 -2.212 0.00 0.00 +0.044 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 37 ATOM 36 C LIG 1 1.109 -3.327 0.541 0.00 0.00 +0.194 C ATOM 37 O LIG 1 0.379 -2.671 1.570 0.00 0.00 -0.374 OA ENDBRANCH 1 37 BRANCH 5 38 ATOM 38 O LIG 1 -0.186 1.553 0.591 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 -1.101 1.377 0.299 0.00 0.00 +0.210 HD ENDBRANCH 5 38 BRANCH 4 40 ATOM 40 C LIG 1 -2.256 2.157 2.671 0.00 0.00 +0.190 C BRANCH 40 41 ATOM 41 O LIG 1 -1.639 2.999 3.635 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 -2.173 3.812 3.687 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8