REMARK Name = BDB045655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.133 0.058 0.545 0.00 0.00 -0.015 A ATOM 2 C LIG 1 0.528 -0.921 -0.210 0.00 0.00 +0.047 A ATOM 3 C LIG 1 1.917 -0.910 -0.336 0.00 0.00 +0.135 A ATOM 4 F LIG 1 2.491 -1.893 -1.046 0.00 0.00 -0.205 F ATOM 5 C LIG 1 2.695 0.068 0.287 0.00 0.00 +0.052 A ATOM 6 C LIG 1 2.045 1.050 1.046 0.00 0.00 +0.015 A ATOM 7 C LIG 1 0.650 1.042 1.171 0.00 0.00 +0.009 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 4.146 0.076 0.141 0.00 0.00 +0.142 A ATOM 9 N LIG 1 5.009 0.179 1.206 0.00 0.00 -0.338 N ATOM 10 H LIG 1 4.733 0.238 2.175 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 6.296 0.165 0.732 0.00 0.00 +0.070 A ATOM 12 C LIG 1 6.160 0.025 -0.649 0.00 0.00 +0.102 A ATOM 13 C LIG 1 7.326 -0.022 -1.438 0.00 0.00 +0.067 A ATOM 14 C LIG 1 8.582 0.070 -0.814 0.00 0.00 +0.053 A ATOM 15 C LIG 1 8.665 0.205 0.567 0.00 0.00 +0.126 A ATOM 16 F LIG 1 9.873 0.289 1.139 0.00 0.00 -0.205 F ATOM 17 C LIG 1 7.531 0.255 1.379 0.00 0.00 +0.066 A ATOM 18 N LIG 1 4.825 -0.007 -0.985 0.00 0.00 -0.227 NA BRANCH 13 19 ATOM 19 C LIG 1 7.241 -0.188 -2.900 0.00 0.00 +0.244 C ATOM 20 O LIG 1 6.519 -1.014 -3.436 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.046 0.636 -3.643 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.886 0.611 -4.642 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.446 1.478 -3.253 0.00 0.00 +0.145 HD ENDBRANCH 13 19 ENDBRANCH 5 8 BRANCH 1 28 ATOM 24 C LIG 1 -3.820 0.020 -0.352 0.00 0.00 +0.142 A ATOM 25 C LIG 1 -4.417 0.065 0.924 0.00 0.00 +0.076 A ATOM 26 C LIG 1 -3.608 0.105 2.058 0.00 0.00 +0.027 A ATOM 27 C LIG 1 -2.215 0.102 1.931 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -1.600 0.059 0.671 0.00 0.00 -0.014 A ATOM 29 C LIG 1 -2.424 0.018 -0.468 0.00 0.00 +0.056 A BRANCH 25 30 ATOM 30 N LIG 1 -5.828 0.066 0.968 0.00 0.00 -0.282 N ATOM 31 H LIG 1 -6.259 0.029 0.052 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -6.650 0.114 2.070 0.00 0.00 +0.220 C ATOM 33 O LIG 1 -6.301 0.169 3.241 0.00 0.00 -0.275 OA BRANCH 32 34 ATOM 34 C LIG 1 -8.120 0.097 1.782 0.00 0.00 +0.075 C ATOM 35 C LIG 1 -8.721 -0.703 0.649 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -8.725 0.798 0.588 0.00 0.00 +0.013 C ENDBRANCH 32 34 ENDBRANCH 25 30 BRANCH 24 38 ATOM 37 C LIG 1 -4.136 -0.084 -2.718 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -4.698 -0.017 -1.413 0.00 0.00 -0.493 OA ENDBRANCH 24 38 ENDBRANCH 1 28 TORSDOF 6