REMARK Name = BDB037849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.060 -1.313 -0.715 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.436 -0.990 -0.721 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -2.149 0.309 -0.853 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -3.642 0.042 -1.147 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -4.220 -1.103 -0.276 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -3.453 -2.281 -0.158 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -5.346 -0.990 0.224 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -2.094 -2.183 -0.496 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -1.124 -3.175 -0.617 0.00 0.00 -0.218 N ATOM 10 N LIG 1 0.125 -2.631 -0.521 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.865 1.119 0.409 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.110 0.644 1.710 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.852 1.447 2.825 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.353 2.729 2.650 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.107 3.496 3.721 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.111 3.230 1.379 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.369 2.430 0.263 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -1.250 -4.547 -0.975 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.192 -5.427 -0.706 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.285 -6.770 -1.079 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.423 -7.235 -1.736 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.465 -6.358 -2.036 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.377 -5.013 -1.667 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -4.489 1.228 -1.002 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -5.307 1.122 -0.410 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.366 2.309 -1.840 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.555 2.347 -2.759 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.284 3.451 -1.588 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.763 3.739 -0.302 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.614 4.838 -0.088 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.960 5.652 -1.179 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.470 5.375 -2.456 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.631 4.281 -2.660 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.101 5.168 1.302 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.256 4.063 2.084 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.241 5.984 1.971 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.307 5.802 1.310 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -4.007 -3.346 0.687 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -3.793 -3.078 2.172 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.104 -0.373 -0.836 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.434 -0.331 -0.073 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.306 -1.036 -0.391 0.00 0.00 -0.306 N ATOM 43 H LIG 1 2.211 -2.020 -0.164 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.528 0.884 -0.195 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 4.819 -2.358 -0.010 0.00 0.00 +0.019 C ATOM 46 C LIG 1 4.532 -1.153 0.520 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 5.148 -0.613 1.791 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 6.430 0.093 1.801 0.00 0.00 -0.297 NA ATOM 49 C LIG 1 7.553 -0.607 1.146 0.00 0.00 +0.095 C ATOM 50 C LIG 1 8.055 0.795 0.692 0.00 0.00 +0.022 C ATOM 51 C LIG 1 8.675 0.925 -0.686 0.00 0.00 +0.169 C ATOM 52 O LIG 1 9.655 1.981 -0.609 0.00 0.00 -0.379 OA ATOM 53 C LIG 1 9.495 2.630 0.663 0.00 0.00 +0.160 C ATOM 54 C LIG 1 9.012 1.546 1.601 0.00 0.00 +0.039 C ATOM 55 C LIG 1 6.547 1.185 0.809 0.00 0.00 +0.095 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11