REMARK Name = BDB041647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.144 -0.577 -0.545 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.489 -1.000 0.741 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.357 -0.229 1.873 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.547 -1.118 2.942 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.823 -2.353 2.526 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.014 1.211 1.846 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.153 1.791 0.420 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.001 -2.223 1.179 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.885 0.790 -0.734 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -0.616 1.243 -1.856 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.382 1.325 2.451 0.00 0.00 -0.036 A ATOM 12 C LIG 1 1.538 0.839 1.805 0.00 0.00 +0.030 A ATOM 13 C LIG 1 2.798 0.959 2.401 0.00 0.00 +0.070 A ATOM 14 C LIG 1 2.891 1.566 3.658 0.00 0.00 +0.145 A ATOM 15 F LIG 1 4.092 1.684 4.248 0.00 0.00 -0.204 F ATOM 16 C LIG 1 1.771 2.060 4.313 0.00 0.00 +0.040 A ATOM 17 C LIG 1 0.521 1.944 3.709 0.00 0.00 +0.007 A BRANCH 13 18 ATOM 18 N LIG 1 4.005 0.501 1.825 0.00 0.00 -0.280 N ATOM 19 H LIG 1 4.823 0.637 2.410 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.181 -0.056 0.579 0.00 0.00 +0.241 C ATOM 21 O LIG 1 3.321 -0.233 -0.272 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 5.605 -0.421 0.330 0.00 0.00 +0.064 C ATOM 23 C LIG 1 5.984 -0.900 -0.866 0.00 0.00 -0.007 C BRANCH 23 24 ATOM 24 C LIG 1 7.394 -1.271 -1.218 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 N LIG 1 7.550 -2.707 -1.486 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 8.972 -3.060 -1.509 0.00 0.00 +0.104 C ATOM 27 C LIG 1 6.933 -3.093 -2.760 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 13 18 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -2.806 -3.182 0.501 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.925 -4.476 1.030 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.735 -5.421 0.399 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.447 -5.075 -0.749 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.362 -3.780 -1.259 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.550 -2.831 -0.634 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -2.480 2.370 0.128 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -2.784 2.272 -0.835 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.918 3.494 0.797 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -2.329 3.972 1.760 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -4.156 4.140 0.274 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -5.108 3.434 -0.475 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -6.264 4.078 -0.949 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -6.455 5.438 -0.655 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -5.516 6.138 0.102 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -4.372 5.491 0.569 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -7.285 3.337 -1.778 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -8.552 3.478 -1.300 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -7.319 3.773 -3.066 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -7.056 1.996 -1.843 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 0.752 -1.639 -1.751 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -0.758 -1.483 -1.634 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 10