REMARK Name = BDB062440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.993 -0.392 -1.297 0.00 0.00 +0.067 A ATOM 2 C LIG 1 -2.845 0.259 -0.825 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.578 0.014 -1.392 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -1.489 -0.893 -2.459 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -2.627 -1.526 -2.957 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -3.873 -1.271 -2.386 0.00 0.00 +0.028 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.376 0.697 -0.883 0.00 0.00 -0.018 A ATOM 8 C LIG 1 0.757 -0.034 -0.487 0.00 0.00 +0.013 A ATOM 9 C LIG 1 1.909 0.604 0.005 0.00 0.00 -0.031 A ATOM 10 C LIG 1 1.929 2.000 0.090 0.00 0.00 +0.005 A ATOM 11 C LIG 1 0.815 2.742 -0.297 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -0.326 2.096 -0.777 0.00 0.00 +0.008 A BRANCH 9 13 ATOM 13 C LIG 1 3.111 -0.217 0.402 0.00 0.00 +0.141 C BRANCH 13 14 ATOM 14 N LIG 1 3.788 -0.740 -0.777 0.00 0.00 -0.186 NA ATOM 15 H LIG 1 3.961 -0.110 -1.556 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 S LIG 1 4.887 -1.985 -0.609 0.00 0.00 +0.059 S ATOM 17 O LIG 1 4.231 -3.069 0.089 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 5.502 -2.172 -1.904 0.00 0.00 -0.153 OA BRANCH 16 19 ATOM 19 C LIG 1 6.107 -1.283 0.473 0.00 0.00 +0.105 A ATOM 20 C LIG 1 6.124 -1.633 1.827 0.00 0.00 +0.028 A ATOM 21 C LIG 1 7.090 -1.077 2.665 0.00 0.00 +0.002 A ATOM 22 C LIG 1 8.034 -0.187 2.150 0.00 0.00 +0.000 A ATOM 23 C LIG 1 8.022 0.147 0.794 0.00 0.00 +0.002 A ATOM 24 C LIG 1 7.059 -0.404 -0.051 0.00 0.00 +0.028 A ENDBRANCH 16 19 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 3 7 BRANCH 1 27 ATOM 25 C LIG 1 -7.046 0.687 0.334 0.00 0.00 +0.108 A ATOM 26 C LIG 1 -5.694 0.382 0.460 0.00 0.00 +0.161 A ATOM 27 N LIG 1 -5.290 -0.153 -0.748 0.00 0.00 -0.227 N ATOM 28 N LIG 1 -6.380 -0.447 -1.516 0.00 0.00 -0.173 NA ATOM 29 C LIG 1 -7.402 0.146 -0.909 0.00 0.00 +0.150 A BRANCH 26 30 ATOM 30 C LIG 1 -4.828 0.509 1.644 0.00 0.00 +0.435 C ATOM 31 F LIG 1 -4.212 1.712 1.697 0.00 0.00 -0.164 F ATOM 32 F LIG 1 -5.528 0.360 2.796 0.00 0.00 -0.164 F ATOM 33 F LIG 1 -3.863 -0.443 1.687 0.00 0.00 -0.164 F ENDBRANCH 26 30 BRANCH 25 35 ATOM 34 O LIG 1 -7.386 2.203 2.094 0.00 0.00 -0.245 OA ATOM 35 C LIG 1 -7.855 1.398 1.305 0.00 0.00 +0.340 C BRANCH 35 36 ATOM 36 O LIG 1 -9.179 1.116 1.269 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 -9.420 0.373 0.688 0.00 0.00 +0.295 HD ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 27 TORSDOF 9