REMARK Name = BDB037308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.869 -0.535 1.378 0.00 0.00 +0.089 A ATOM 2 C LIG 1 -0.695 -0.856 0.656 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.617 -0.166 0.551 0.00 0.00 +0.083 C ATOM 4 C LIG 1 1.725 -1.214 0.332 0.00 0.00 +0.172 C ATOM 5 C LIG 1 1.329 -2.385 -0.610 0.00 0.00 +0.242 C ATOM 6 N LIG 1 0.021 -2.893 -0.526 0.00 0.00 -0.254 N ATOM 7 O LIG 1 2.186 -2.906 -1.336 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.949 -2.078 0.068 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -2.331 -2.232 0.159 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -2.828 -1.449 1.159 0.00 0.00 -0.167 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.422 0.880 -0.544 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.299 2.233 -0.170 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.098 3.230 -1.127 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.025 2.884 -2.468 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.169 3.837 -3.388 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.150 1.561 -2.869 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.347 0.561 -1.913 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -3.251 -2.865 -0.722 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.937 -3.059 -2.075 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.873 -3.643 -2.932 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.128 -4.015 -2.450 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.457 -3.794 -1.113 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.527 -3.209 -0.252 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 3.005 -0.656 -0.110 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.331 -0.941 -1.026 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.735 0.200 0.677 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.347 0.588 1.774 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 5.031 0.678 0.125 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.504 1.932 0.539 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.724 2.433 0.057 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.460 1.659 -0.854 0.00 0.00 +0.012 A ATOM 32 C LIG 1 7.000 0.404 -1.256 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.790 -0.090 -0.766 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.218 3.796 0.476 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.861 4.767 -0.408 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.740 4.195 1.687 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.575 3.859 0.573 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 1 38 ATOM 38 C LIG 1 -2.128 0.669 2.245 0.00 0.00 +0.121 C ATOM 39 C LIG 1 -2.734 0.315 3.601 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 40 C LIG 1 -2.937 2.903 1.582 0.00 0.00 +0.240 C ATOM 41 N LIG 1 -3.011 1.541 1.491 0.00 0.00 -0.304 N ATOM 42 H LIG 1 -3.739 1.081 0.965 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 -2.119 3.476 2.294 0.00 0.00 -0.271 OA BRANCH 40 45 ATOM 44 C LIG 1 -4.003 4.985 0.923 0.00 0.00 +0.017 C ATOM 45 C LIG 1 -3.919 3.656 0.735 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -4.736 2.951 -0.301 0.00 0.00 +0.048 C ENDBRANCH 40 45 ENDBRANCH 38 41 ENDBRANCH 1 38 BRANCH 6 47 ATOM 47 C LIG 1 -0.168 -4.287 -0.931 0.00 0.00 +0.112 C ATOM 48 C LIG 1 0.486 -5.257 0.048 0.00 0.00 +0.025 C ENDBRANCH 6 47 TORSDOF 9