REMARK Name = BDB046304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.156 0.409 -0.883 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -2.234 1.327 -1.094 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -2.825 1.292 -0.323 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.208 0.478 -2.119 0.00 0.00 +0.080 C BRANCH 4 5 ATOM 5 N LIG 1 0.143 1.883 -2.401 0.00 0.00 -0.325 NA ATOM 6 H LIG 1 -0.743 2.347 -2.633 0.00 0.00 +0.119 HD ATOM 7 H LIG 1 0.415 2.341 -1.532 0.00 0.00 +0.119 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 1.046 -0.427 -2.045 0.00 0.00 +0.025 C BRANCH 8 9 ATOM 9 C LIG 1 2.046 -0.188 -0.879 0.00 0.00 -0.003 C BRANCH 9 10 ATOM 10 C LIG 1 2.822 -1.493 -0.485 0.00 0.00 -0.014 C ATOM 11 C LIG 1 3.578 -2.147 -1.647 0.00 0.00 +0.007 C ATOM 12 C LIG 1 1.909 -2.531 0.178 0.00 0.00 +0.007 C ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 3.036 0.961 -1.223 0.00 0.00 +0.039 C BRANCH 13 18 ATOM 14 C LIG 1 5.965 1.529 1.173 0.00 0.00 +0.162 A ATOM 15 C LIG 1 5.359 2.324 2.166 0.00 0.00 +0.162 A ATOM 16 C LIG 1 4.008 2.662 2.049 0.00 0.00 +0.049 A ATOM 17 C LIG 1 3.259 2.221 0.955 0.00 0.00 +0.007 A ATOM 18 C LIG 1 3.851 1.438 -0.041 0.00 0.00 -0.043 A ATOM 19 C LIG 1 5.209 1.105 0.073 0.00 0.00 +0.053 A BRANCH 15 20 ATOM 20 O LIG 1 6.166 2.706 3.210 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 5.607 3.561 4.196 0.00 0.00 +0.277 C ENDBRANCH 15 20 BRANCH 14 22 ATOM 22 O LIG 1 7.296 1.251 1.355 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 7.905 0.214 0.588 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 C LIG 1 8.567 0.774 -0.672 0.00 0.00 +0.069 C BRANCH 24 25 ATOM 25 C LIG 1 9.744 1.695 -0.349 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 11.668 0.320 -0.600 0.00 0.00 +0.193 C ATOM 27 O LIG 1 10.804 0.996 0.302 0.00 0.00 -0.383 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 14 22 ENDBRANCH 13 18 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 -1.703 -0.991 -0.543 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -2.478 -1.720 -1.668 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 -3.726 -0.933 -2.084 0.00 0.00 +0.216 C ATOM 31 N LIG 1 -4.630 -0.681 -1.069 0.00 0.00 -0.315 N ATOM 32 H LIG 1 -4.565 -1.269 -0.250 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -3.909 -0.595 -3.251 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 -5.921 -0.090 -1.378 0.00 0.00 +0.110 C BRANCH 34 35 ATOM 35 C LIG 1 -6.628 0.573 -0.163 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -5.724 1.681 0.409 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -7.922 1.225 -0.693 0.00 0.00 +0.013 C BRANCH 35 38 ATOM 38 C LIG 1 -6.954 -0.512 0.908 0.00 0.00 +0.048 C BRANCH 38 39 ATOM 39 C LIG 1 -7.723 -0.064 2.125 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -9.116 -0.159 2.176 0.00 0.00 +0.129 A ATOM 41 F LIG 1 -9.788 -0.669 1.133 0.00 0.00 -0.205 F ATOM 42 C LIG 1 -9.837 0.254 3.296 0.00 0.00 +0.039 A ATOM 43 C LIG 1 -9.164 0.773 4.402 0.00 0.00 +0.006 A ATOM 44 C LIG 1 -7.774 0.865 4.379 0.00 0.00 +0.039 A ATOM 45 C LIG 1 -7.070 0.447 3.250 0.00 0.00 +0.129 A ATOM 46 F LIG 1 -5.732 0.536 3.260 0.00 0.00 -0.205 F ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 47 ATOM 47 C LIG 1 -2.870 -3.183 -1.288 0.00 0.00 -0.005 C ATOM 48 C LIG 1 -3.597 -3.884 -2.446 0.00 0.00 +0.008 C ATOM 49 C LIG 1 -1.658 -4.037 -0.898 0.00 0.00 +0.008 C ENDBRANCH 29 47 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 22