REMARK Name = BDB040204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.866 0.845 1.385 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -1.459 0.859 1.308 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.755 -0.142 0.635 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.404 -1.155 0.037 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -2.742 -1.199 0.087 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.494 -0.230 0.739 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.654 -0.113 0.573 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.436 -1.016 -0.148 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.146 -1.939 -0.887 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.837 -0.651 0.110 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.988 -1.248 -0.372 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.222 -0.715 0.023 0.00 0.00 -0.032 A ATOM 13 C LIG 1 5.248 0.393 0.909 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.067 0.998 1.379 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.860 0.449 0.959 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.460 0.858 1.285 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 4.098 2.184 2.305 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.374 3.229 1.818 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.557 1.898 3.521 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.344 2.670 2.548 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.513 -1.354 -0.451 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.471 -0.340 -0.898 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 7.062 0.171 -1.681 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.794 -0.907 -1.195 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.506 -1.316 0.126 0.00 0.00 +0.022 C ATOM 26 C LIG 1 10.746 -0.549 -0.382 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.789 0.292 -1.254 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.833 -1.849 -2.385 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -3.699 2.030 2.154 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.007 1.580 2.915 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.137 1.363 4.167 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -3.141 2.387 3.590 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -3.860 3.182 1.138 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -5.053 5.264 -0.797 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -5.164 5.291 0.636 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.647 4.387 1.532 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -4.943 4.805 2.746 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -5.665 5.969 2.646 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -5.791 6.248 1.372 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.322 -2.308 -0.528 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -2.505 -2.820 -0.874 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.237 -1.985 -1.619 0.00 0.00 +0.106 C BRANCH 42 43 ATOM 43 C LIG 1 -4.720 -3.281 -2.291 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -5.578 -4.132 -1.341 0.00 0.00 +0.033 C ATOM 45 C LIG 1 -6.162 -5.334 -2.072 0.00 0.00 +0.160 C ATOM 46 O LIG 1 -6.913 -4.916 -3.212 0.00 0.00 -0.380 OA ATOM 47 C LIG 1 -6.102 -4.234 -4.165 0.00 0.00 +0.160 C ATOM 48 C LIG 1 -5.521 -2.962 -3.560 0.00 0.00 +0.033 C ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 11