REMARK Name = BDB037819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.037 1.943 -2.097 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.630 1.511 -0.942 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.087 1.539 0.323 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.204 1.490 1.203 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.335 1.253 0.513 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 1.360 1.811 0.551 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.156 1.603 -0.761 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.938 1.078 -0.777 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.417 2.238 -1.964 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.036 2.867 -2.826 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.843 0.937 1.702 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.537 -0.435 1.817 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.027 -1.192 2.883 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.831 -0.589 3.840 0.00 0.00 +0.123 A ATOM 15 F LIG 1 3.311 -1.320 4.854 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.154 0.758 3.752 0.00 0.00 +0.038 A ATOM 17 C LIG 1 2.666 1.517 2.687 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.789 0.370 -1.670 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.264 -0.333 -2.764 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.115 -1.056 -3.603 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.485 -1.093 -3.349 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.010 -0.415 -2.250 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.165 0.307 -1.405 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.391 0.196 -1.129 0.00 0.00 -0.299 N ATOM 25 H LIG 1 1.582 -0.347 -1.395 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.632 -0.229 -1.554 0.00 0.00 +0.245 C ATOM 27 O LIG 1 4.633 0.476 -1.551 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.706 -1.626 -2.062 0.00 0.00 +0.037 A ATOM 29 C LIG 1 2.875 -2.638 -1.563 0.00 0.00 +0.025 A ATOM 30 C LIG 1 2.964 -3.947 -2.068 0.00 0.00 +0.056 A ATOM 31 C LIG 1 3.915 -4.230 -3.061 0.00 0.00 +0.012 A ATOM 32 C LIG 1 4.756 -3.227 -3.545 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.654 -1.929 -3.045 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 2.081 -5.039 -1.516 0.00 0.00 +0.417 C ATOM 35 F LIG 1 1.792 -6.007 -2.428 0.00 0.00 -0.166 F ATOM 36 F LIG 1 0.877 -4.568 -1.081 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.641 -5.674 -0.451 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 -1.198 1.774 2.654 0.00 0.00 +0.268 C ATOM 39 N LIG 1 -2.038 1.041 3.497 0.00 0.00 -0.281 N ATOM 40 O LIG 1 -0.461 2.655 3.098 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.795 -0.155 3.098 0.00 0.00 +0.137 C BRANCH 41 42 ATOM 42 C LIG 1 -4.276 0.143 2.839 0.00 0.00 +0.175 C BRANCH 42 43 ATOM 43 O LIG 1 -4.985 0.279 4.071 0.00 0.00 -0.393 OA ATOM 44 H LIG 1 -5.134 -0.616 4.423 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 BRANCH 39 45 ATOM 45 C LIG 1 -2.057 1.414 4.913 0.00 0.00 +0.227 C BRANCH 45 46 ATOM 46 C LIG 1 -1.140 0.589 5.720 0.00 0.00 +0.082 C ATOM 47 N LIG 1 -0.447 -0.092 6.358 0.00 0.00 -0.195 NA ENDBRANCH 45 46 ENDBRANCH 39 45 ENDBRANCH 4 38 BRANCH 1 49 ATOM 48 C LIG 1 -1.008 4.011 -2.992 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -0.649 2.551 -3.245 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 12