REMARK Name = BDB037598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.875 2.527 1.228 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.814 2.351 0.323 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.581 1.190 -0.388 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.734 1.313 -0.894 0.00 0.00 +0.083 A ATOM 5 N LIG 1 1.262 2.499 -0.566 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.523 0.044 -0.399 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.295 0.022 0.930 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.217 3.211 -0.061 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.716 1.420 1.460 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.735 1.504 2.161 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.349 0.198 -1.673 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.175 -0.749 -2.703 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.909 -0.666 -3.887 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -3.825 0.362 -4.053 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -4.531 0.443 -5.188 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -4.023 1.307 -3.054 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -3.290 1.226 -1.868 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.274 4.627 -0.133 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.517 5.272 -0.061 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.589 6.662 -0.159 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.429 7.410 -0.358 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.803 6.768 -0.477 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.881 5.377 -0.377 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.479 -0.845 0.929 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.301 -0.455 1.380 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.380 -2.206 0.773 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.319 -2.782 0.566 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.644 -2.982 0.901 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.564 -4.327 1.288 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -5.726 -5.105 1.421 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.969 -4.520 1.137 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.051 -3.185 0.735 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.892 -2.417 0.614 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -5.632 -6.557 1.822 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.461 -7.380 0.751 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -4.592 -6.813 2.664 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.746 -7.005 2.465 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.318 4.469 1.906 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.040 3.668 2.133 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.546 0.299 -1.646 0.00 0.00 +0.139 C BRANCH 40 41 ATOM 41 N LIG 1 1.826 -0.874 -0.810 0.00 0.00 -0.307 NA ATOM 42 H LIG 1 2.193 -1.616 -1.405 0.00 0.00 +0.123 HD BRANCH 41 43 ATOM 43 C LIG 1 2.792 -0.620 0.257 0.00 0.00 +0.109 C BRANCH 43 44 ATOM 44 C LIG 1 4.201 -0.576 -0.247 0.00 0.00 -0.007 C ATOM 45 C LIG 1 5.144 -1.474 0.083 0.00 0.00 +0.064 C BRANCH 45 46 ATOM 46 C LIG 1 6.519 -1.356 -0.472 0.00 0.00 +0.239 C ATOM 47 N LIG 1 7.492 -2.103 0.149 0.00 0.00 -0.298 N ATOM 48 C LIG 1 8.860 -2.084 -0.340 0.00 0.00 +0.108 C ATOM 49 C LIG 1 9.557 -3.189 0.438 0.00 0.00 +0.020 C ATOM 50 C LIG 1 8.821 -3.177 1.771 0.00 0.00 +0.020 C ATOM 51 C LIG 1 7.380 -2.898 1.364 0.00 0.00 +0.108 C ATOM 52 O LIG 1 6.752 -0.631 -1.436 0.00 0.00 -0.271 OA ENDBRANCH 45 46 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11