REMARK Name = BDB037503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.351 -2.113 0.613 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.083 -0.942 0.862 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.612 0.331 0.593 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.692 1.221 0.820 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.767 0.532 1.235 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.776 0.605 0.127 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.675 -0.593 0.483 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.347 -0.750 1.379 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.993 -1.952 0.203 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.646 -2.874 -0.302 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.668 0.953 -1.356 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.056 2.243 -1.771 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.994 2.617 -3.114 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.547 1.704 -4.057 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.491 2.058 -5.348 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.160 0.425 -3.681 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.221 0.048 -2.337 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.229 -1.596 2.178 0.00 0.00 +0.114 C ATOM 19 C LIG 1 -4.208 -2.419 1.341 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -5.195 -3.166 2.235 0.00 0.00 +0.162 C ATOM 21 O LIG 1 -4.718 -3.378 3.563 0.00 0.00 -0.380 OA ATOM 22 C LIG 1 -3.326 -3.658 3.625 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -2.540 -2.397 3.294 0.00 0.00 +0.055 C ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 -1.677 2.695 0.685 0.00 0.00 +0.268 C ATOM 25 N LIG 1 -2.852 3.369 0.317 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -2.821 4.826 0.350 0.00 0.00 +0.133 C ATOM 27 O LIG 1 -0.637 3.316 0.909 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.015 2.710 -0.319 0.00 0.00 +0.176 C ATOM 29 C LIG 1 -5.200 2.650 0.648 0.00 0.00 +0.044 C BRANCH 28 30 ATOM 30 C LIG 1 -4.431 3.368 -1.584 0.00 0.00 +0.085 C ATOM 31 N LIG 1 -4.767 3.889 -2.566 0.00 0.00 -0.195 NA ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 32 ATOM 32 N LIG 1 2.980 -0.574 -0.184 0.00 0.00 -0.299 N ATOM 33 H LIG 1 3.231 -1.414 -0.695 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 3.935 0.361 0.129 0.00 0.00 +0.245 C ATOM 35 O LIG 1 3.760 1.238 0.967 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 5.236 0.248 -0.585 0.00 0.00 +0.037 A ATOM 37 C LIG 1 6.383 0.762 0.036 0.00 0.00 +0.025 A ATOM 38 C LIG 1 7.635 0.686 -0.596 0.00 0.00 +0.056 A ATOM 39 C LIG 1 7.716 0.107 -1.871 0.00 0.00 +0.012 A ATOM 40 C LIG 1 6.573 -0.391 -2.499 0.00 0.00 +0.001 A ATOM 41 C LIG 1 5.334 -0.319 -1.861 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 8.861 1.256 0.076 0.00 0.00 +0.417 C ATOM 43 F LIG 1 8.876 1.043 1.421 0.00 0.00 -0.166 F ATOM 44 F LIG 1 10.025 0.725 -0.395 0.00 0.00 -0.166 F ATOM 45 F LIG 1 8.968 2.602 -0.095 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 -1.466 -3.604 -1.020 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -0.920 -3.438 0.392 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 9