REMARK Name = BDB031805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.253 0.180 -0.204 0.00 0.00 +0.154 A ATOM 2 C LIG 1 0.925 0.491 -0.632 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.734 1.819 -0.277 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.459 2.514 -0.514 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -1.524 1.834 -1.134 0.00 0.00 -0.041 A ATOM 6 C LIG 1 -1.328 0.495 -1.515 0.00 0.00 +0.005 A ATOM 7 N LIG 1 1.911 2.205 0.299 0.00 0.00 -0.275 N ATOM 8 H LIG 1 2.144 3.113 0.684 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -0.128 -0.190 -1.269 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.851 1.251 0.325 0.00 0.00 -0.157 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -2.834 2.530 -1.424 0.00 0.00 +0.040 C ATOM 12 C LIG 1 -4.136 2.104 -0.777 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -4.307 0.980 0.206 0.00 0.00 -0.008 A ATOM 14 C LIG 1 -5.538 0.357 -0.068 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -6.026 -0.720 0.645 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -5.238 -1.195 1.693 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -4.012 -0.582 1.988 0.00 0.00 +0.124 A ATOM 18 F LIG 1 -3.278 -1.056 3.004 0.00 0.00 -0.205 F ATOM 19 N LIG 1 -6.160 1.006 -1.137 0.00 0.00 -0.284 N ATOM 20 H LIG 1 -7.060 0.770 -1.525 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 -3.536 0.507 1.257 0.00 0.00 +0.044 A ATOM 22 C LIG 1 -5.400 2.063 -1.606 0.00 0.00 +0.228 C ATOM 23 O LIG 1 -5.673 2.829 -2.514 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -3.500 3.406 -0.381 0.00 0.00 +0.031 C ENDBRANCH 5 11 BRANCH 1 25 ATOM 25 N LIG 1 2.814 -1.037 -0.403 0.00 0.00 -0.279 N ATOM 26 H LIG 1 2.245 -1.755 -0.837 0.00 0.00 +0.155 HD BRANCH 25 30 ATOM 27 C LIG 1 5.278 -1.460 3.737 0.00 0.00 +0.088 C ATOM 28 C LIG 1 5.011 -1.915 2.337 0.00 0.00 +0.128 A ATOM 29 N LIG 1 4.048 -1.273 1.649 0.00 0.00 -0.214 NA ATOM 30 C LIG 1 3.823 -1.652 0.379 0.00 0.00 +0.170 A ATOM 31 C LIG 1 4.583 -2.653 -0.214 0.00 0.00 +0.185 A ATOM 32 C LIG 1 5.535 -3.264 0.571 0.00 0.00 +0.162 A ATOM 33 N LIG 1 5.773 -2.910 1.845 0.00 0.00 -0.237 NA BRANCH 31 34 ATOM 34 O LIG 1 4.385 -3.040 -1.507 0.00 0.00 -0.429 OA BRANCH 34 35 ATOM 35 C LIG 1 5.159 -2.204 -2.364 0.00 0.00 +0.541 C ATOM 36 F LIG 1 4.729 -2.431 -3.630 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.448 -2.622 -2.311 0.00 0.00 -0.166 F ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 5