REMARK Name = BDB037760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.216 2.307 0.653 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.944 1.774 0.411 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.659 0.426 0.310 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.752 0.336 0.358 0.00 0.00 +0.087 A ATOM 5 N LIG 1 1.299 1.558 0.467 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.715 -0.617 0.299 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.966 -0.088 1.024 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.275 2.408 0.175 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.291 1.401 0.730 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.470 1.774 0.693 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.914 -1.015 -1.159 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.345 -0.118 -2.154 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.537 -0.549 -3.469 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.307 -1.877 -3.799 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.502 -2.288 -5.059 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.891 -2.787 -2.838 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.698 -2.359 -1.523 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.572 3.643 -0.463 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.827 4.236 -0.261 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.151 5.428 -0.912 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.237 6.018 -1.783 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.002 5.414 -2.015 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.330 4.223 -1.365 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -4.170 -0.895 0.813 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -5.017 -0.376 0.600 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.251 -2.189 1.269 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.316 -2.759 1.820 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.557 -2.878 1.086 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.426 -2.554 0.036 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.650 -3.230 -0.110 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.980 -4.245 0.802 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.107 -4.581 1.838 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.897 -3.902 1.977 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.570 -2.899 -1.261 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -9.865 -3.260 -1.036 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.599 -1.567 -1.546 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.201 -3.522 -2.413 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -2.863 3.888 2.450 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.513 3.704 0.977 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.615 -0.896 0.365 0.00 0.00 +0.173 C BRANCH 40 41 ATOM 41 N LIG 1 2.514 -0.932 -0.833 0.00 0.00 -0.264 N BRANCH 41 42 ATOM 42 C LIG 1 2.041 -1.267 -2.045 0.00 0.00 +0.169 C ATOM 43 N LIG 1 1.655 -1.558 -3.097 0.00 0.00 -0.174 NA ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 3.723 -0.062 -0.675 0.00 0.00 +0.118 C BRANCH 44 45 ATOM 45 C LIG 1 4.999 -0.832 -1.031 0.00 0.00 +0.035 C BRANCH 45 46 ATOM 46 C LIG 1 5.353 -1.938 -0.019 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 N LIG 1 6.349 -1.706 1.032 0.00 0.00 -0.301 NA ATOM 48 C LIG 1 6.308 -0.376 1.687 0.00 0.00 +0.097 C ATOM 49 C LIG 1 7.803 -0.357 1.553 0.00 0.00 +0.043 C ATOM 50 C LIG 1 8.659 -0.566 2.758 0.00 0.00 +0.171 C ATOM 51 O LIG 1 9.317 0.716 2.518 0.00 0.00 -0.378 OA ATOM 52 C LIG 1 8.533 0.913 1.303 0.00 0.00 +0.171 C ATOM 53 C LIG 1 7.707 -1.421 0.500 0.00 0.00 +0.097 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 13