REMARK Name = BDB037295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.064 -1.827 -1.547 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.755 -1.549 -0.448 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.585 -0.482 0.411 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.774 -0.425 1.172 0.00 0.00 +0.086 A ATOM 5 N LIG 1 2.607 -1.426 0.841 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.598 0.417 0.363 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.238 0.372 -1.037 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.844 -2.251 0.067 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -1.196 -1.017 -1.730 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.102 -1.332 -2.515 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.491 -0.028 1.519 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.096 -1.298 1.582 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.920 -1.642 2.656 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -3.153 -0.721 3.668 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.946 -1.054 4.694 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.578 0.542 3.628 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.753 0.888 2.557 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 2.130 -3.644 0.071 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.106 -4.591 -0.076 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.403 -5.955 -0.029 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.714 -6.379 0.183 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.730 -5.442 0.365 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.440 -4.077 0.321 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.620 0.862 -1.094 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.253 0.312 -1.669 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.942 2.163 -0.792 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.118 2.982 -0.404 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.365 2.554 -0.983 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.409 1.625 -0.869 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.744 2.028 -1.050 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.016 3.377 -1.325 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -5.979 4.306 -1.422 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.657 3.896 -1.247 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.872 1.035 -0.905 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.376 1.006 0.358 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.925 1.303 -1.725 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.496 -0.243 -1.189 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.694 -2.085 -3.892 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.236 -2.783 -2.615 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 2.191 0.594 2.186 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 3.414 1.218 1.728 0.00 0.00 -0.306 N ATOM 42 H LIG 1 4.186 0.578 1.599 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 3.370 2.355 0.969 0.00 0.00 +0.237 C ATOM 44 O LIG 1 2.353 2.999 0.748 0.00 0.00 -0.271 OA BRANCH 43 45 ATOM 45 C LIG 1 4.647 2.754 0.336 0.00 0.00 +0.074 C ATOM 46 C LIG 1 5.846 2.517 0.885 0.00 0.00 +0.096 C BRANCH 46 47 ATOM 47 C LIG 1 7.123 2.946 0.284 0.00 0.00 +0.332 C ATOM 48 O LIG 1 8.196 2.720 0.825 0.00 0.00 -0.246 OA BRANCH 47 49 ATOM 49 O LIG 1 6.941 3.584 -0.895 0.00 0.00 -0.465 OA ATOM 50 C LIG 1 8.153 4.020 -1.512 0.00 0.00 +0.280 C ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11