REMARK Name = BDB036751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.083 -0.023 0.028 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -1.251 -0.455 -0.893 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -1.488 -1.866 -0.878 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -0.336 -2.662 -1.204 0.00 0.00 +0.175 C ATOM 5 C LIG 1 0.794 -2.403 -0.199 0.00 0.00 +0.172 C ATOM 6 C LIG 1 1.143 -0.909 -0.257 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 2.273 -0.580 0.598 0.00 0.00 -0.243 N ATOM 8 N LIG 1 2.334 -1.024 1.866 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 3.476 -0.598 2.383 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 4.142 0.127 1.427 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.389 0.139 0.274 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.431 0.757 1.651 0.00 0.00 +0.009 A ATOM 13 C LIG 1 6.065 0.612 2.896 0.00 0.00 +0.051 A ATOM 14 C LIG 1 7.303 1.208 3.131 0.00 0.00 +0.162 A ATOM 15 F LIG 1 7.887 1.053 4.328 0.00 0.00 -0.202 F ATOM 16 C LIG 1 7.929 1.952 2.143 0.00 0.00 +0.193 A ATOM 17 F LIG 1 9.120 2.522 2.375 0.00 0.00 -0.199 F ATOM 18 C LIG 1 7.310 2.101 0.912 0.00 0.00 +0.162 A ATOM 19 F LIG 1 7.900 2.817 -0.056 0.00 0.00 -0.202 F ATOM 20 C LIG 1 6.071 1.512 0.657 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -2.574 0.228 -0.467 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -3.668 0.112 -1.345 0.00 0.00 -0.271 N ATOM 23 C LIG 1 -3.589 -0.603 -2.617 0.00 0.00 +0.138 C ATOM 24 O LIG 1 -2.656 0.814 0.617 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.908 0.767 -1.030 0.00 0.00 +0.051 A ATOM 26 C LIG 1 -6.169 0.138 -1.109 0.00 0.00 +0.039 A ATOM 27 BR LIG 1 -6.400 -1.729 -1.407 0.00 0.00 -0.048 Br ATOM 28 C LIG 1 -7.342 0.861 -0.847 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -7.278 2.209 -0.496 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -6.040 2.831 -0.393 0.00 0.00 +0.043 A ATOM 31 CL LIG 1 -5.956 4.494 0.041 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 -4.867 2.122 -0.653 0.00 0.00 +0.044 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 34 ATOM 33 C LIG 1 0.291 2.208 0.801 0.00 0.00 +0.194 C ATOM 34 O LIG 1 0.275 1.333 -0.326 0.00 0.00 -0.374 OA ENDBRANCH 1 34 BRANCH 5 35 ATOM 35 O LIG 1 0.349 -2.804 1.102 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 1.026 -2.527 1.757 0.00 0.00 +0.210 HD ENDBRANCH 5 35 BRANCH 4 37 ATOM 37 C LIG 1 -0.776 -4.130 -1.198 0.00 0.00 +0.190 C BRANCH 37 38 ATOM 38 O LIG 1 -1.765 -4.326 -2.213 0.00 0.00 -0.392 OA ATOM 39 H LIG 1 -2.530 -3.794 -1.925 0.00 0.00 +0.210 HD ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 8