REMARK Name = BDB037502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.933 -2.636 0.875 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.577 -2.273 0.795 0.00 0.00 +0.136 A ATOM 3 C LIG 1 0.119 -0.985 0.602 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.280 -1.020 0.857 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.647 -2.268 1.202 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 1.025 0.153 0.295 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.410 -0.127 0.901 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.578 -3.047 0.887 0.00 0.00 -0.217 N ATOM 9 C LIG 1 2.885 -1.601 0.789 0.00 0.00 +0.242 C ATOM 10 O LIG 1 4.100 -1.832 0.719 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.946 0.326 -1.219 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.240 1.435 -1.730 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.132 1.647 -3.105 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.730 0.754 -3.982 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.627 0.954 -5.303 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.434 -0.346 -3.510 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.544 -0.560 -2.133 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.822 -4.406 0.564 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -1.870 -5.088 1.198 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -2.140 -6.417 0.866 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.386 -7.058 -0.116 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.372 -6.368 -0.780 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.097 -5.039 -0.450 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 -2.219 0.123 0.873 0.00 0.00 +0.268 C ATOM 25 N LIG 1 -3.581 -0.106 0.642 0.00 0.00 -0.283 N ATOM 26 C LIG 1 -4.104 -1.318 0.014 0.00 0.00 +0.133 C ATOM 27 O LIG 1 -1.806 1.264 1.088 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.513 1.017 0.900 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 -5.820 0.546 1.425 0.00 0.00 +0.085 C ATOM 30 N LIG 1 -6.831 0.122 1.812 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -4.680 1.863 -0.380 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 -4.992 3.338 -0.092 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 N LIG 1 -6.224 3.544 0.676 0.00 0.00 -0.308 NA ATOM 34 C LIG 1 -6.259 4.903 1.229 0.00 0.00 +0.104 C ATOM 35 C LIG 1 -7.424 3.322 -0.138 0.00 0.00 +0.104 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 36 ATOM 36 N LIG 1 3.483 0.740 0.402 0.00 0.00 -0.299 N ATOM 37 H LIG 1 4.260 0.273 -0.050 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 3.487 2.097 0.613 0.00 0.00 +0.245 C ATOM 39 O LIG 1 2.565 2.688 1.162 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 4.671 2.849 0.114 0.00 0.00 +0.037 A ATOM 41 C LIG 1 5.943 2.269 0.015 0.00 0.00 +0.025 A ATOM 42 C LIG 1 7.033 3.017 -0.464 0.00 0.00 +0.056 A ATOM 43 C LIG 1 6.835 4.360 -0.821 0.00 0.00 +0.012 A ATOM 44 C LIG 1 5.573 4.944 -0.708 0.00 0.00 +0.001 A ATOM 45 C LIG 1 4.496 4.193 -0.239 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 8.405 2.393 -0.549 0.00 0.00 +0.417 C ATOM 47 F LIG 1 9.066 2.431 0.640 0.00 0.00 -0.166 F ATOM 48 F LIG 1 8.365 1.081 -0.915 0.00 0.00 -0.166 F ATOM 49 F LIG 1 9.220 3.005 -1.453 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 3.267 -4.659 0.203 0.00 0.00 +0.025 C ATOM 51 C LIG 1 2.440 -3.953 1.272 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 12