REMARK Name = BDB013884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.466 -0.836 0.088 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -0.611 0.276 0.131 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -0.274 1.458 0.292 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.949 -0.106 -0.038 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -2.351 -1.480 -0.105 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.834 -2.428 0.805 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.215 -3.777 0.702 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -3.103 -4.190 -0.287 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -3.623 -3.259 -1.179 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -0.896 -2.012 1.909 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -3.254 -1.916 -1.083 0.00 0.00 +0.024 A ATOM 12 C LIG 1 0.488 -1.661 1.375 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 2.155 0.176 -1.398 0.00 0.00 +0.231 C ATOM 14 N LIG 1 1.770 -0.205 -0.120 0.00 0.00 -0.303 N ATOM 15 H LIG 1 2.099 0.394 0.624 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 1.606 -0.239 -2.416 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 3.364 1.149 -1.408 0.00 0.00 +0.140 C BRANCH 17 19 ATOM 18 C LIG 1 2.267 2.896 -2.911 0.00 0.00 +0.006 C ATOM 19 C LIG 1 3.435 1.929 -2.732 0.00 0.00 +0.025 C ENDBRANCH 17 19 BRANCH 17 20 ATOM 20 N LIG 1 4.573 0.326 -1.190 0.00 0.00 -0.302 NA ATOM 21 H LIG 1 4.819 -0.144 -2.065 0.00 0.00 +0.123 HD BRANCH 20 22 ATOM 22 C LIG 1 5.713 1.095 -0.704 0.00 0.00 +0.117 C BRANCH 22 23 ATOM 23 C LIG 1 6.952 0.234 -0.636 0.00 0.00 -0.034 A ATOM 24 C LIG 1 8.042 0.483 -1.484 0.00 0.00 +0.005 A ATOM 25 C LIG 1 9.184 -0.320 -1.422 0.00 0.00 +0.000 A ATOM 26 C LIG 1 9.247 -1.378 -0.516 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.168 -1.637 0.327 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.028 -0.835 0.270 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 29 ATOM 29 C LIG 1 -2.919 0.958 -0.353 0.00 0.00 +0.153 C BRANCH 29 30 ATOM 30 C LIG 1 -4.202 0.946 0.474 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -4.176 1.207 1.882 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -5.393 1.171 2.608 0.00 0.00 -0.016 A ATOM 33 C LIG 1 -5.410 1.413 3.993 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -4.233 1.705 4.674 0.00 0.00 +0.018 A ATOM 35 C LIG 1 -3.031 1.766 3.991 0.00 0.00 +0.016 A ATOM 36 BR LIG 1 -4.278 2.033 6.537 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 -6.595 0.907 1.945 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -6.620 0.693 0.569 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -3.007 1.522 2.616 0.00 0.00 +0.010 A ATOM 40 C LIG 1 -5.441 0.714 -0.172 0.00 0.00 +0.125 A BRANCH 40 41 ATOM 41 O LIG 1 -5.399 0.537 -1.533 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 -6.617 0.244 -2.206 0.00 0.00 +0.277 C ENDBRANCH 40 41 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 9