REMARK Name = BDB040964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.220 0.445 0.749 0.00 0.00 -0.239 N ATOM 2 C LIG 1 1.925 0.623 0.312 0.00 0.00 +0.131 A ATOM 3 N LIG 1 1.408 1.376 -0.750 0.00 0.00 -0.255 N ATOM 4 C LIG 1 0.003 1.423 -0.884 0.00 0.00 +0.242 C ATOM 5 C LIG 1 -0.861 0.969 0.319 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -0.319 -0.293 1.011 0.00 0.00 +0.083 C ATOM 7 O LIG 1 -0.551 1.904 -1.882 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 1.157 -0.179 1.137 0.00 0.00 +0.025 A ATOM 9 C LIG 1 2.049 -0.777 2.049 0.00 0.00 +0.066 A ATOM 10 C LIG 1 1.746 -1.731 3.144 0.00 0.00 +0.068 C ATOM 11 N LIG 1 3.301 -0.374 1.827 0.00 0.00 -0.174 NA ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.615 -1.613 0.305 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -1.540 -2.494 0.900 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.879 -3.703 0.288 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -1.298 -4.041 -0.925 0.00 0.00 +0.123 A ATOM 16 F LIG 1 -1.624 -5.199 -1.515 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -0.388 -3.192 -1.540 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.050 -1.980 -0.931 0.00 0.00 +0.007 A ENDBRANCH 6 12 BRANCH 5 19 ATOM 19 N LIG 1 -2.256 0.864 -0.118 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -2.439 1.158 -1.073 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -3.289 0.734 0.777 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -3.116 0.656 1.988 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 -4.664 0.709 0.208 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -5.728 1.124 1.020 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.046 1.115 0.535 0.00 0.00 +0.056 A ATOM 26 C LIG 1 -7.283 0.661 -0.771 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -6.227 0.233 -1.578 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -4.920 0.252 -1.090 0.00 0.00 +0.013 A BRANCH 25 29 ATOM 29 C LIG 1 -8.182 1.560 1.424 0.00 0.00 +0.417 C ATOM 30 F LIG 1 -9.336 1.804 0.742 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -8.495 0.634 2.370 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -7.901 2.709 2.099 0.00 0.00 -0.166 F ENDBRANCH 25 29 ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 3 33 ATOM 33 C LIG 1 2.176 2.024 -1.808 0.00 0.00 +0.112 C ATOM 34 C LIG 1 2.302 3.523 -1.581 0.00 0.00 +0.025 C ENDBRANCH 3 33 BRANCH 1 35 ATOM 35 C LIG 1 4.459 1.067 0.331 0.00 0.00 +0.265 C BRANCH 35 36 ATOM 36 C LIG 1 5.163 0.254 -0.720 0.00 0.00 +0.329 C ATOM 37 O LIG 1 4.635 -0.529 -1.498 0.00 0.00 -0.249 OA BRANCH 36 38 ATOM 38 O LIG 1 6.491 0.582 -0.734 0.00 0.00 -0.464 OA BRANCH 38 40 ATOM 39 C LIG 1 7.756 -1.444 -1.140 0.00 0.00 +0.048 C ATOM 40 C LIG 1 7.298 -0.109 -1.699 0.00 0.00 +0.229 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 9