REMARK Name = BDB052616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.111 -0.112 1.617 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.184 -0.663 1.639 0.00 0.00 +0.168 A ATOM 3 N LIG 1 -1.316 0.119 1.691 0.00 0.00 -0.207 NA ATOM 4 C LIG 1 -1.169 1.455 1.746 0.00 0.00 +0.216 A ATOM 5 C LIG 1 0.056 2.082 1.773 0.00 0.00 +0.069 A ATOM 6 C LIG 1 1.194 1.290 1.700 0.00 0.00 +0.030 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.418 -2.163 1.648 0.00 0.00 +0.436 C ATOM 8 F LIG 1 -1.719 -2.515 1.889 0.00 0.00 -0.164 F ATOM 9 F LIG 1 0.303 -2.829 2.598 0.00 0.00 -0.164 F ATOM 10 F LIG 1 -0.107 -2.769 0.463 0.00 0.00 -0.164 F ENDBRANCH 2 7 BRANCH 1 12 ATOM 11 C LIG 1 2.910 -1.106 2.853 0.00 0.00 +0.129 C ATOM 12 N LIG 1 2.334 -0.787 1.544 0.00 0.00 -0.327 N BRANCH 12 13 ATOM 13 C LIG 1 2.522 -1.785 0.483 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 3.946 -1.750 -0.033 0.00 0.00 -0.030 A ATOM 15 C LIG 1 4.465 -0.576 -0.601 0.00 0.00 +0.006 A ATOM 16 C LIG 1 5.773 -0.538 -1.088 0.00 0.00 +0.015 A ATOM 17 C LIG 1 6.582 -1.678 -1.016 0.00 0.00 +0.059 A ATOM 18 C LIG 1 6.071 -2.855 -0.456 0.00 0.00 +0.015 A ATOM 19 C LIG 1 4.761 -2.890 0.031 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 7.965 -1.593 -1.544 0.00 0.00 +0.337 C ATOM 21 O LIG 1 8.482 -0.608 -2.038 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 8.641 -2.750 -1.427 0.00 0.00 -0.477 OA ATOM 23 H LIG 1 9.519 -2.545 -1.812 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 4 24 ATOM 24 O LIG 1 -2.276 2.263 1.863 0.00 0.00 -0.471 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.482 1.690 1.345 0.00 0.00 +0.272 C BRANCH 25 26 ATOM 26 C LIG 1 -3.647 1.959 -0.109 0.00 0.00 +0.060 A ATOM 27 C LIG 1 -3.770 3.183 -0.731 0.00 0.00 +0.147 A ATOM 28 O LIG 1 -3.903 3.005 -2.068 0.00 0.00 -0.358 OA ATOM 29 N LIG 1 -3.882 1.657 -2.359 0.00 0.00 -0.078 NA ATOM 30 C LIG 1 -3.719 1.027 -1.185 0.00 0.00 +0.123 A BRANCH 30 31 ATOM 31 C LIG 1 -3.657 -0.427 -1.137 0.00 0.00 +0.041 A ATOM 32 C LIG 1 -2.502 -1.113 -1.550 0.00 0.00 +0.052 A ATOM 33 CL LIG 1 -1.062 -0.293 -2.057 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 -2.463 -2.513 -1.538 0.00 0.00 +0.021 A ATOM 35 C LIG 1 -3.565 -3.244 -1.104 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -4.712 -2.578 -0.681 0.00 0.00 +0.021 A ATOM 37 C LIG 1 -4.762 -1.179 -0.699 0.00 0.00 +0.052 A ATOM 38 CL LIG 1 -6.235 -0.439 -0.163 0.00 0.00 -0.083 Cl ENDBRANCH 30 31 BRANCH 27 39 ATOM 39 C LIG 1 -3.748 4.569 -0.036 0.00 0.00 +0.058 C ATOM 40 C LIG 1 -4.645 5.660 -0.558 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -4.951 5.007 0.758 0.00 0.00 +0.012 C ENDBRANCH 27 39 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11