REMARK Name = BDB037367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.056 -1.439 0.613 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -0.177 -1.223 -0.044 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -0.897 0.024 -0.414 0.00 0.00 +0.085 C ATOM 4 C LIG 1 -2.058 -0.318 -1.370 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -2.828 -1.585 -0.918 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -2.058 -2.723 -0.596 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -4.064 -1.585 -0.914 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.716 -2.480 -0.245 0.00 0.00 +0.137 A ATOM 9 N LIG 1 0.312 -3.369 0.060 0.00 0.00 -0.216 N ATOM 10 N LIG 1 1.283 -2.740 0.765 0.00 0.00 -0.149 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.295 0.722 0.883 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.972 2.086 1.035 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.324 2.783 2.192 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.008 2.125 3.204 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.346 2.793 4.314 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.351 0.786 3.079 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.002 0.086 1.921 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 0.523 -4.713 -0.351 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.420 -5.520 0.364 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.652 -6.837 -0.036 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.009 -7.348 -1.162 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.146 -6.538 -1.900 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.090 -5.220 -1.503 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 1 25 ATOM 24 C LIG 1 3.072 -0.615 1.730 0.00 0.00 +0.246 C ATOM 25 N LIG 1 1.870 -0.431 1.086 0.00 0.00 -0.265 N ATOM 26 H LIG 1 1.534 0.511 0.960 0.00 0.00 +0.157 HD ATOM 27 O LIG 1 3.691 -1.659 1.896 0.00 0.00 -0.270 OA BRANCH 24 29 ATOM 28 C LIG 1 2.941 1.612 2.797 0.00 0.00 +0.019 C ATOM 29 C LIG 1 3.689 0.675 2.183 0.00 0.00 +0.022 C BRANCH 29 30 ATOM 30 C LIG 1 5.180 0.753 1.938 0.00 0.00 +0.124 C BRANCH 30 31 ATOM 31 N LIG 1 5.734 2.123 1.927 0.00 0.00 -0.294 NA ATOM 32 C LIG 1 7.203 2.110 2.112 0.00 0.00 +0.113 C ATOM 33 C LIG 1 7.987 1.638 0.877 0.00 0.00 +0.175 C ATOM 34 O LIG 1 7.668 2.434 -0.271 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 6.263 2.385 -0.546 0.00 0.00 +0.175 C ATOM 36 C LIG 1 5.434 2.844 0.668 0.00 0.00 +0.113 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 1 25 BRANCH 4 37 ATOM 37 N LIG 1 -3.014 0.774 -1.566 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -3.993 0.528 -1.448 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.652 1.953 -2.168 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -1.507 2.182 -2.542 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.730 2.960 -2.364 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -4.837 3.036 -1.509 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -5.834 4.006 -1.718 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -5.692 4.909 -2.784 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -4.582 4.844 -3.627 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -3.601 3.875 -3.415 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -7.013 4.104 -0.780 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -6.746 4.880 0.305 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -8.120 4.640 -1.364 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -7.400 2.893 -0.290 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 4 37 BRANCH 6 51 ATOM 51 C LIG 1 -2.796 -3.919 -0.166 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -3.580 -4.593 -1.286 0.00 0.00 +0.025 C ENDBRANCH 6 51 TORSDOF 10