REMARK Name = BDB041007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.086 -2.193 -0.163 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.772 -1.036 0.233 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.196 0.214 0.329 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.277 1.117 0.433 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -3.454 0.465 0.428 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.273 0.433 0.245 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.002 -0.909 0.473 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.118 -0.853 0.541 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.317 -2.093 -0.258 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.006 -2.943 -0.835 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.543 1.121 -1.089 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.169 0.578 -2.332 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.463 1.249 -3.522 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.138 2.461 -3.481 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.420 3.098 -4.624 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.528 3.017 -2.271 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.236 2.349 -1.081 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.070 -1.762 1.080 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.660 -2.905 1.780 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.613 -3.765 2.333 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.971 -3.480 2.205 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.383 -2.329 1.537 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.437 -1.464 0.983 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.421 -0.889 0.110 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.739 -1.657 -0.473 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.326 -0.105 0.782 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.003 0.650 1.692 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.751 -0.224 0.369 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.744 0.095 1.305 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.104 0.010 0.965 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.454 -0.406 -0.329 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.467 -0.708 -1.269 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.117 -0.613 -0.925 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 8.166 0.327 1.990 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.412 -0.725 2.818 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.833 1.372 2.796 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.367 0.654 1.435 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.858 -3.037 -2.369 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.718 -3.310 -0.876 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.239 2.619 0.484 0.00 0.00 +0.164 C BRANCH 40 41 ATOM 41 N LIG 1 -3.306 3.062 1.388 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 -4.118 2.443 1.367 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 -3.662 4.667 1.399 0.00 0.00 +0.092 S ATOM 44 O LIG 1 -2.453 5.446 1.406 0.00 0.00 -0.142 OA ATOM 45 O LIG 1 -4.755 4.883 2.309 0.00 0.00 -0.142 OA BRANCH 43 46 ATOM 46 N LIG 1 -4.322 4.801 -0.122 0.00 0.00 -0.193 NA ATOM 47 H LIG 1 -5.302 4.519 -0.084 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 -4.247 5.775 -0.422 0.00 0.00 +0.145 HD ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10