REMARK Name = BDB050115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.525 -6.847 -1.591 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -2.284 -5.650 -2.104 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -2.360 -4.537 -1.274 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -2.945 -3.317 -1.856 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -3.266 -2.214 -0.804 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -3.439 -2.826 0.547 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -4.053 -3.633 0.414 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -2.111 -3.353 0.948 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.151 -2.168 1.206 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.193 -1.115 0.114 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.215 -1.119 -0.774 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -1.517 -4.357 -0.085 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -2.825 -5.688 -3.209 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.069 -0.152 0.094 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.667 0.060 -1.077 0.00 0.00 +0.008 A ATOM 16 C LIG 1 1.719 0.977 -1.103 0.00 0.00 +0.004 A ATOM 17 C LIG 1 2.072 1.692 0.048 0.00 0.00 -0.047 A ATOM 18 C LIG 1 1.361 1.461 1.230 0.00 0.00 +0.004 A ATOM 19 C LIG 1 0.302 0.546 1.252 0.00 0.00 +0.008 A BRANCH 17 20 ATOM 20 C LIG 1 3.198 2.694 -0.004 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 4.581 2.054 -0.128 0.00 0.00 +0.046 C BRANCH 21 22 ATOM 22 C LIG 1 5.085 1.462 1.187 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 6.363 0.871 0.920 0.00 0.00 -0.488 OA BRANCH 23 24 ATOM 24 C LIG 1 7.353 1.173 1.820 0.00 0.00 +0.177 A ATOM 25 C LIG 1 8.628 1.462 1.318 0.00 0.00 +0.120 A ATOM 26 CL LIG 1 8.935 1.490 -0.383 0.00 0.00 -0.077 Cl ATOM 27 C LIG 1 9.672 1.752 2.201 0.00 0.00 +0.145 A ATOM 28 F LIG 1 10.896 2.054 1.743 0.00 0.00 -0.204 F ATOM 29 C LIG 1 9.469 1.747 3.579 0.00 0.00 +0.043 A ATOM 30 C LIG 1 8.209 1.434 4.086 0.00 0.00 +0.045 A ATOM 31 C LIG 1 7.165 1.142 3.207 0.00 0.00 +0.166 A ATOM 32 F LIG 1 5.976 0.808 3.725 0.00 0.00 -0.202 F ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 33 ATOM 33 C LIG 1 -2.380 -0.110 -1.859 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -2.627 1.218 -1.527 0.00 0.00 -0.290 N ATOM 35 O LIG 1 -2.292 -0.513 -3.022 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.659 2.189 -2.607 0.00 0.00 +0.077 C ATOM 37 C LIG 1 -1.767 3.409 -2.592 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -1.520 2.323 -3.588 0.00 0.00 +0.024 C ENDBRANCH 34 36 BRANCH 34 39 ATOM 39 C LIG 1 -3.025 1.714 -0.197 0.00 0.00 +0.145 C BRANCH 39 40 ATOM 40 C LIG 1 -4.527 1.801 -0.006 0.00 0.00 -0.010 A ATOM 41 C LIG 1 -5.284 2.959 -0.277 0.00 0.00 +0.064 A ATOM 42 CL LIG 1 -4.501 4.425 -0.763 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -6.680 2.942 -0.105 0.00 0.00 +0.060 A ATOM 44 CL LIG 1 -7.671 4.320 -0.409 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 -7.325 1.787 0.348 0.00 0.00 +0.021 A ATOM 46 C LIG 1 -6.584 0.651 0.648 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -5.202 0.662 0.478 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 11 33 TORSDOF 10