REMARK Name = BDB053903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.932 -0.340 2.413 0.00 0.00 +0.144 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -0.574 -0.224 -1.118 0.00 0.00 -0.047 A ATOM 3 C LIG 1 0.051 -0.678 0.049 0.00 0.00 +0.010 A ATOM 4 C LIG 1 0.277 0.178 1.144 0.00 0.00 -0.011 A ATOM 5 C LIG 1 -0.178 1.513 1.056 0.00 0.00 +0.049 A ATOM 6 CL LIG 1 -0.003 2.569 2.425 0.00 0.00 -0.083 Cl ATOM 7 C LIG 1 -0.792 1.994 -0.117 0.00 0.00 -0.028 A ATOM 8 C LIG 1 -0.958 1.115 -1.200 0.00 0.00 +0.008 A BRANCH 2 9 ATOM 9 C LIG 1 -0.856 -1.170 -2.261 0.00 0.00 +0.037 C BRANCH 9 10 ATOM 10 C LIG 1 -2.346 -1.332 -2.581 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 C LIG 1 -3.144 -1.951 -1.433 0.00 0.00 +0.160 C BRANCH 11 13 ATOM 12 C LIG 1 -4.886 -3.087 -2.596 0.00 0.00 +0.193 C ATOM 13 O LIG 1 -4.540 -2.009 -1.736 0.00 0.00 -0.383 OA ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 7 14 ATOM 14 C LIG 1 -1.365 3.394 -0.251 0.00 0.00 +0.046 C BRANCH 14 15 ATOM 15 C LIG 1 -2.796 3.475 0.296 0.00 0.00 +0.100 C BRANCH 15 16 ATOM 16 C LIG 1 -3.795 2.771 -0.613 0.00 0.00 +0.216 C ATOM 17 N LIG 1 -4.873 2.149 -0.012 0.00 0.00 -0.297 N ATOM 18 C LIG 1 -5.231 2.248 1.405 0.00 0.00 +0.136 C ATOM 19 C LIG 1 -6.714 1.933 1.626 0.00 0.00 +0.179 C ATOM 20 O LIG 1 -7.098 0.633 1.162 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -6.348 0.171 0.025 0.00 0.00 +0.179 C ATOM 22 C LIG 1 -5.753 1.301 -0.822 0.00 0.00 +0.136 C ATOM 23 O LIG 1 -3.651 2.778 -1.837 0.00 0.00 -0.276 OA ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.713 -1.582 2.257 0.00 0.00 -0.294 N ATOM 25 C LIG 1 3.048 -1.591 1.819 0.00 0.00 +0.224 C ATOM 26 O LIG 1 3.767 -2.593 1.890 0.00 0.00 -0.275 OA BRANCH 25 27 ATOM 27 C LIG 1 3.657 -0.286 1.281 0.00 0.00 +0.125 C ATOM 28 C LIG 1 4.206 -0.460 -0.151 0.00 0.00 +0.109 C ATOM 29 C LIG 1 4.188 0.821 -0.960 0.00 0.00 -0.007 A ATOM 30 C LIG 1 3.584 0.574 -2.194 0.00 0.00 -0.013 A ATOM 31 C LIG 1 3.427 1.567 -3.149 0.00 0.00 +0.047 A ATOM 32 C LIG 1 3.885 2.843 -2.840 0.00 0.00 +0.159 A ATOM 33 C LIG 1 4.493 3.103 -1.611 0.00 0.00 +0.159 A ATOM 34 F LIG 1 4.936 4.337 -1.332 0.00 0.00 -0.202 F ATOM 35 F LIG 1 3.743 3.825 -3.741 0.00 0.00 -0.202 F ATOM 36 C LIG 1 3.208 -0.855 -2.282 0.00 0.00 +0.196 C ATOM 37 C LIG 1 4.654 2.095 -0.660 0.00 0.00 +0.048 A ATOM 38 O LIG 1 3.272 -1.290 -0.913 0.00 0.00 -0.363 OA ATOM 39 C LIG 1 5.589 -1.129 -0.184 0.00 0.00 +0.056 C ATOM 40 C LIG 1 6.547 -0.527 0.837 0.00 0.00 +0.084 C ATOM 41 N LIG 1 5.994 -0.561 2.189 0.00 0.00 -0.315 NA ATOM 42 H LIG 1 5.804 -1.542 2.431 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 4.730 0.175 2.278 0.00 0.00 +0.096 C ENDBRANCH 25 27 BRANCH 24 44 ATOM 44 C LIG 1 1.016 -2.790 2.689 0.00 0.00 +0.077 C ATOM 45 C LIG 1 1.605 -3.732 3.703 0.00 0.00 +0.024 C ATOM 46 C LIG 1 1.372 -4.195 2.290 0.00 0.00 +0.024 C ENDBRANCH 24 44 ENDBRANCH 1 24 TORSDOF 11