REMARK Name = BDB050450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.815 -0.541 -0.022 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 1.997 0.373 1.137 0.00 0.00 +0.103 C ATOM 3 C LIG 1 0.861 1.412 1.235 0.00 0.00 +0.123 C ATOM 4 N LIG 1 -0.438 0.742 1.291 0.00 0.00 -0.295 N ATOM 5 C LIG 1 -0.990 0.508 2.550 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -0.513 0.930 3.599 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.662 -0.140 0.140 0.00 0.00 +0.123 C ATOM 8 C LIG 1 0.477 -1.178 0.040 0.00 0.00 +0.103 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.250 -0.245 2.625 0.00 0.00 +0.072 A ATOM 10 C LIG 1 -2.276 -1.484 3.256 0.00 0.00 +0.135 A ATOM 11 F LIG 1 -1.160 -2.024 3.764 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.464 -2.205 3.327 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.631 -1.681 2.767 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -4.620 -0.424 2.140 0.00 0.00 -0.041 A ATOM 15 C LIG 1 -3.418 0.296 2.075 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 -5.875 0.134 1.508 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 -6.002 -0.107 0.005 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -7.195 0.441 -0.694 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -7.297 0.212 -2.064 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -8.392 0.697 -2.790 0.00 0.00 +0.014 A ATOM 21 C LIG 1 -9.391 1.417 -2.137 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -9.296 1.649 -0.765 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.238 -0.550 -2.744 0.00 0.00 +0.272 A ATOM 24 O LIG 1 -6.286 -0.779 -3.948 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 -5.205 -0.984 -1.953 0.00 0.00 -0.242 N ATOM 26 H LIG 1 -4.468 -1.517 -2.405 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 -8.202 1.164 -0.041 0.00 0.00 +0.010 A ATOM 28 N LIG 1 -5.075 -0.778 -0.616 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 29 ATOM 29 C LIG 1 2.863 -1.575 -0.056 0.00 0.00 +0.119 C BRANCH 29 33 ATOM 30 C LIG 1 6.790 0.004 -1.016 0.00 0.00 -0.025 A ATOM 31 C LIG 1 6.573 -0.686 0.183 0.00 0.00 +0.008 A ATOM 32 C LIG 1 5.306 -1.191 0.496 0.00 0.00 +0.005 A ATOM 33 C LIG 1 4.234 -1.022 -0.388 0.00 0.00 -0.033 A ATOM 34 C LIG 1 4.456 -0.347 -1.595 0.00 0.00 +0.005 A ATOM 35 C LIG 1 5.722 0.157 -1.908 0.00 0.00 +0.008 A BRANCH 30 37 ATOM 36 C LIG 1 8.969 1.077 -0.524 0.00 0.00 +0.070 C ATOM 37 C LIG 1 8.112 0.522 -1.397 0.00 0.00 +0.013 C BRANCH 36 39 ATOM 38 O LIG 1 10.826 2.499 -0.214 0.00 0.00 -0.269 OA ATOM 39 C LIG 1 10.288 1.636 -0.902 0.00 0.00 +0.259 C ATOM 40 N LIG 1 10.895 1.073 -1.992 0.00 0.00 -0.194 N ATOM 41 H LIG 1 10.625 0.166 -2.356 0.00 0.00 +0.183 HD BRANCH 40 42 ATOM 42 O LIG 1 12.245 1.448 -2.197 0.00 0.00 -0.295 OA ATOM 43 H LIG 1 12.392 2.101 -1.477 0.00 0.00 +0.241 HD ENDBRANCH 40 42 ENDBRANCH 36 39 ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 1 29 TORSDOF 8