REMARK Name = BDB037439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.202 -2.574 0.420 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.141 -1.738 1.048 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.895 -0.443 1.461 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.957 -0.117 2.334 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -2.855 -1.107 2.389 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.325 0.311 1.075 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.478 -0.686 0.853 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.471 -1.972 1.405 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.119 -2.087 0.277 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.030 -2.812 -0.148 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.117 1.241 -0.046 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.696 0.782 -1.244 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.101 1.679 -2.236 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.926 3.041 -2.044 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.321 3.898 -2.994 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.350 3.526 -0.879 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.053 2.631 0.115 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.462 -2.799 0.816 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.550 -3.230 1.587 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.544 -4.023 1.011 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.471 -4.363 -0.339 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.413 -3.899 -1.119 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.414 -3.108 -0.547 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.720 -0.128 0.304 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.567 -0.333 0.818 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.871 0.105 -1.048 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.001 -0.115 -1.879 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.213 0.585 -1.482 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.045 1.326 -0.632 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.306 1.766 -1.072 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.711 1.468 -2.382 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.878 0.744 -3.235 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.631 0.306 -2.788 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.188 2.572 -0.150 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.481 2.654 -0.567 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.754 3.854 -0.009 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.234 2.053 1.109 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.269 -4.426 -1.271 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.377 -4.013 0.193 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.163 1.135 3.123 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 -2.914 2.058 2.300 0.00 0.00 -0.309 N ATOM 42 H LIG 1 -3.723 1.683 1.819 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -2.603 3.399 2.241 0.00 0.00 +0.227 C ATOM 44 O LIG 1 -1.687 3.886 2.894 0.00 0.00 -0.275 OA BRANCH 43 45 ATOM 45 C LIG 1 -3.506 4.193 1.323 0.00 0.00 +0.214 C BRANCH 45 46 ATOM 46 C LIG 1 -2.911 5.478 0.953 0.00 0.00 +0.072 C ATOM 47 N LIG 1 -2.475 6.502 0.622 0.00 0.00 -0.196 NA ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10