REMARK Name = BDB045078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.154 0.190 0.271 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.833 0.353 -0.072 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.211 1.454 -0.535 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.726 2.326 -0.670 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -0.882 1.435 -0.947 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -0.349 2.727 -1.520 0.00 0.00 +0.051 C ATOM 7 C LIG 1 1.173 2.794 -1.491 0.00 0.00 +0.014 C ATOM 8 C LIG 1 1.777 1.532 -2.076 0.00 0.00 +0.080 C ATOM 9 C LIG 1 1.267 0.303 -1.358 0.00 0.00 +0.162 C ATOM 10 O LIG 1 1.975 -0.701 -1.260 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -0.127 0.315 -0.826 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -0.648 -0.985 -0.192 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -2.132 -0.863 0.101 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.070 -1.785 0.525 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -4.276 -1.135 0.644 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -5.146 -1.556 0.948 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.100 -1.446 1.038 0.00 0.00 +0.118 A ATOM 18 O LIG 1 1.073 -0.621 1.528 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 1.681 -1.256 2.569 0.00 0.00 +0.169 A ATOM 20 C LIG 1 1.061 -2.468 2.790 0.00 0.00 +0.057 A ATOM 21 C LIG 1 0.060 -2.600 1.796 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 3.057 -0.568 3.377 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 4.266 -0.880 2.173 0.00 0.00 +0.175 A ATOM 24 N LIG 1 3.997 -0.980 0.834 0.00 0.00 -0.332 N ATOM 25 H LIG 1 3.085 -0.902 0.394 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 5.183 -1.218 0.184 0.00 0.00 +0.073 A ATOM 27 C LIG 1 6.141 -1.232 1.197 0.00 0.00 +0.128 A ATOM 28 C LIG 1 7.486 -1.452 0.851 0.00 0.00 +0.189 A ATOM 29 C LIG 1 7.816 -1.652 -0.488 0.00 0.00 +0.196 A ATOM 30 C LIG 1 6.832 -1.633 -1.473 0.00 0.00 +0.163 A ATOM 31 F LIG 1 7.174 -1.827 -2.755 0.00 0.00 -0.202 F ATOM 32 F LIG 1 9.095 -1.865 -0.833 0.00 0.00 -0.199 F ATOM 33 F LIG 1 8.446 -1.469 1.787 0.00 0.00 -0.200 F ATOM 34 C LIG 1 5.487 -1.414 -1.166 0.00 0.00 +0.069 A ATOM 35 N LIG 1 5.550 -1.012 2.421 0.00 0.00 -0.219 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 36 ATOM 36 C LIG 1 -5.226 1.150 0.252 0.00 0.00 +0.357 C ATOM 37 O LIG 1 -5.125 2.320 -0.094 0.00 0.00 -0.243 OA BRANCH 36 38 ATOM 38 O LIG 1 -6.379 0.551 0.670 0.00 0.00 -0.460 OA BRANCH 38 40 ATOM 39 C LIG 1 -8.212 1.402 -0.664 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -7.540 1.393 0.697 0.00 0.00 +0.229 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 6