REMARK Name = BDB037514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.663 -2.161 1.498 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.441 -2.547 0.938 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.754 -1.841 -0.028 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -0.725 -2.711 -0.485 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -0.785 -3.879 0.182 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -2.157 -0.481 -0.469 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.660 -0.269 -0.209 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.622 -3.634 1.226 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -4.209 -0.935 1.082 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -5.185 -0.430 1.655 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.208 0.469 0.257 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.216 0.651 1.653 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.330 1.545 2.261 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.558 2.271 1.479 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.402 3.131 2.065 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.581 2.121 0.100 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.293 1.220 -0.508 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -1.395 -4.324 2.448 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.829 -5.607 2.417 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.559 -6.280 3.610 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.829 -5.670 4.834 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.359 -4.381 4.871 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.634 -3.702 3.682 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 0.221 -2.466 -1.595 0.00 0.00 +0.268 C ATOM 25 N LIG 1 1.476 -3.094 -1.584 0.00 0.00 -0.283 N ATOM 26 C LIG 1 2.016 -3.802 -0.424 0.00 0.00 +0.133 C ATOM 27 O LIG 1 -0.095 -1.719 -2.521 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 2.273 -3.027 -2.826 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 3.176 -4.186 -3.030 0.00 0.00 +0.085 C ATOM 30 N LIG 1 3.893 -5.090 -3.159 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 3.035 -1.693 -2.974 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 4.060 -1.424 -1.862 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 4.818 -0.192 -2.119 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 4.037 1.040 -1.882 0.00 0.00 +0.100 C ATOM 35 C LIG 1 4.460 1.890 -0.655 0.00 0.00 +0.100 C ATOM 36 N LIG 1 5.905 2.155 -0.519 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 6.717 1.220 -1.315 0.00 0.00 +0.100 C ATOM 38 C LIG 1 6.085 -0.184 -1.362 0.00 0.00 +0.100 C BRANCH 36 39 ATOM 39 C LIG 1 6.377 3.539 -0.737 0.00 0.00 +0.108 C ATOM 40 C LIG 1 5.631 4.557 0.134 0.00 0.00 +0.181 C ATOM 41 O LIG 1 4.933 5.098 -1.021 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 5.731 4.276 -1.913 0.00 0.00 +0.181 C ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 43 ATOM 43 N LIG 1 -4.080 1.136 -0.207 0.00 0.00 -0.299 N ATOM 44 H LIG 1 -4.703 1.407 0.549 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -4.004 1.918 -1.333 0.00 0.00 +0.245 C ATOM 46 O LIG 1 -3.558 1.515 -2.400 0.00 0.00 -0.270 OA BRANCH 45 47 ATOM 47 C LIG 1 -4.528 3.305 -1.203 0.00 0.00 +0.037 A ATOM 48 C LIG 1 -4.490 3.993 0.018 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -4.994 5.302 0.114 0.00 0.00 +0.056 A ATOM 50 C LIG 1 -5.520 5.914 -1.036 0.00 0.00 +0.012 A ATOM 51 C LIG 1 -5.539 5.238 -2.256 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -5.041 3.937 -2.342 0.00 0.00 +0.013 A BRANCH 49 53 ATOM 53 C LIG 1 -4.956 6.058 1.419 0.00 0.00 +0.417 C ATOM 54 F LIG 1 -4.581 5.289 2.480 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -4.087 7.105 1.389 0.00 0.00 -0.166 F ATOM 56 F LIG 1 -6.167 6.585 1.752 0.00 0.00 -0.166 F ENDBRANCH 49 53 ENDBRANCH 45 47 ENDBRANCH 7 43 BRANCH 1 58 ATOM 57 C LIG 1 -5.593 -3.707 1.458 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -4.534 -3.017 2.309 0.00 0.00 +0.112 C ENDBRANCH 1 58 TORSDOF 13