REMARK Name = BDB058071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.495 -0.714 -1.416 0.00 0.00 +0.173 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.104 -1.878 -2.240 0.00 0.00 +0.238 C ATOM 3 N LIG 1 -1.344 -1.689 -2.832 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -1.983 -0.404 -3.153 0.00 0.00 +0.162 C ATOM 5 C LIG 1 -3.073 -0.767 -4.174 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -2.598 -2.082 -4.772 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.948 -2.773 -3.590 0.00 0.00 +0.109 C ATOM 8 O LIG 1 0.499 -2.952 -2.342 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 -2.650 0.370 -2.006 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -2.974 -0.354 -0.883 0.00 0.00 -0.307 N ATOM 11 H LIG 1 -2.443 -1.207 -0.696 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -2.957 1.554 -2.140 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.553 0.311 0.258 0.00 0.00 +0.104 C ATOM 14 C LIG 1 -3.989 -0.625 1.350 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -3.677 -0.089 2.605 0.00 0.00 -0.007 A ATOM 16 C LIG 1 -4.037 -0.752 3.761 0.00 0.00 +0.127 A ATOM 17 C LIG 1 -4.711 -1.967 3.675 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -5.023 -2.508 2.420 0.00 0.00 +0.003 A ATOM 19 F LIG 1 -3.731 -0.243 4.962 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -3.007 1.241 2.475 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -4.666 -1.832 1.244 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -2.542 1.201 1.013 0.00 0.00 +0.032 C ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 24 ATOM 23 C LIG 1 0.033 -1.784 0.750 0.00 0.00 +0.230 C ATOM 24 N LIG 1 0.945 -1.211 -0.117 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.695 -0.679 0.318 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -1.125 -2.024 0.419 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 0.588 -2.042 2.164 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -0.150 -3.224 2.792 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 1.095 -0.801 4.207 0.00 0.00 +0.101 C ATOM 30 N LIG 1 0.415 -0.780 2.922 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -0.590 -0.631 3.079 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 1 32 ATOM 32 C LIG 1 1.671 -0.116 -2.213 0.00 0.00 +0.113 C BRANCH 32 33 ATOM 33 N LIG 1 2.422 0.872 -1.416 0.00 0.00 -0.310 NA ATOM 34 H LIG 1 1.816 1.653 -1.158 0.00 0.00 +0.122 HD BRANCH 33 35 ATOM 35 C LIG 1 3.567 1.379 -2.168 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 C LIG 1 4.376 2.340 -1.327 0.00 0.00 -0.033 A ATOM 37 C LIG 1 4.174 3.728 -1.431 0.00 0.00 +0.007 A ATOM 38 C LIG 1 4.920 4.611 -0.650 0.00 0.00 +0.030 A ATOM 39 C LIG 1 5.875 4.102 0.237 0.00 0.00 +0.122 A ATOM 40 C LIG 1 6.075 2.727 0.362 0.00 0.00 +0.030 A ATOM 41 C LIG 1 5.322 1.849 -0.415 0.00 0.00 +0.007 A BRANCH 39 42 ATOM 42 S LIG 1 6.852 5.201 1.227 0.00 0.00 +0.147 S ATOM 43 F LIG 1 8.336 5.102 0.655 0.00 0.00 -0.056 F ATOM 44 O LIG 1 6.911 4.662 2.571 0.00 0.00 -0.138 OA ATOM 45 O LIG 1 6.427 6.562 0.961 0.00 0.00 -0.138 OA ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11