REMARK Name = BDB037317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.104 -1.527 -1.479 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.234 -1.192 -1.180 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.893 0.129 -1.037 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -3.342 0.023 -1.536 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -4.066 -1.296 -1.155 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -3.326 -2.495 -1.107 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -5.296 -1.278 -1.001 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.924 -2.390 -1.141 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.931 -3.373 -1.152 0.00 0.00 -0.218 N ATOM 10 N LIG 1 0.252 -2.853 -1.585 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.688 0.541 0.418 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.256 -0.151 1.504 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.035 0.276 2.816 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.256 1.402 3.051 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.050 1.805 4.311 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.688 2.107 2.001 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.903 1.676 0.690 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -0.925 -4.703 -0.657 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -1.682 -5.053 0.465 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -1.643 -6.360 0.953 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.831 -7.312 0.337 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.038 -6.956 -0.752 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.071 -5.649 -1.242 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -4.201 1.152 -1.166 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -5.036 0.924 -0.638 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.949 2.434 -1.585 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.950 2.740 -2.227 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.941 3.474 -1.199 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.494 4.797 -1.067 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -5.382 5.824 -0.704 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.733 5.507 -0.498 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.186 4.192 -0.643 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.295 3.176 -0.995 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -4.897 7.248 -0.582 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.602 7.973 0.332 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.594 7.341 -0.200 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -4.997 7.929 -1.754 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -4.093 -3.736 -1.250 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -4.944 -4.096 -0.038 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.279 -0.621 -1.655 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.048 0.271 -0.216 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.048 -0.642 -0.434 0.00 0.00 -0.306 N ATOM 43 H LIG 1 2.004 -1.476 0.138 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.278 1.229 -0.941 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 3.191 0.059 2.200 0.00 0.00 +0.019 C ATOM 46 C LIG 1 3.832 -0.015 1.013 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 5.264 -0.445 0.834 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 6.188 0.622 0.457 0.00 0.00 -0.295 NA ATOM 49 C LIG 1 7.534 0.121 0.133 0.00 0.00 +0.119 C ATOM 50 C LIG 1 8.508 1.260 0.515 0.00 0.00 +0.077 C ATOM 51 C LIG 1 9.423 1.680 -0.629 0.00 0.00 +0.042 C ATOM 52 C LIG 1 7.598 2.393 0.985 0.00 0.00 +0.051 C ATOM 53 C LIG 1 6.367 1.650 1.484 0.00 0.00 +0.087 C BRANCH 50 54 ATOM 54 O LIG 1 9.317 0.857 1.629 0.00 0.00 -0.388 OA ATOM 55 H LIG 1 9.912 0.146 1.320 0.00 0.00 +0.210 HD ENDBRANCH 50 54 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12