REMARK Name = BDB011819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.325 1.024 0.041 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.032 1.698 -0.363 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.083 2.653 -1.154 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.168 1.233 0.170 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.307 0.322 1.294 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.452 -0.767 1.640 0.00 0.00 +0.059 A ATOM 7 C LIG 1 0.851 -1.605 2.719 0.00 0.00 +0.044 A ATOM 8 C LIG 1 1.979 -1.359 3.504 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.756 -0.253 3.224 0.00 0.00 +0.021 A ATOM 10 N LIG 1 -0.753 -1.169 0.941 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -1.769 -1.895 1.608 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -1.928 -1.930 2.826 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.418 0.562 2.143 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -1.129 -0.453 -0.269 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.697 -2.715 0.785 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -4.067 -2.691 1.076 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -4.948 -3.472 0.328 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -4.452 -4.279 -0.691 0.00 0.00 +0.123 A ATOM 19 F LIG 1 -5.298 -5.029 -1.409 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -3.090 -4.327 -0.975 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -2.203 -3.547 -0.231 0.00 0.00 +0.016 A ENDBRANCH 11 15 BRANCH 1 23 ATOM 22 C LIG 1 -3.731 1.394 -0.455 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -2.408 1.631 -0.740 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -2.136 2.400 -1.348 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -4.065 0.542 0.368 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -4.749 2.200 -1.305 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -4.487 3.705 -1.274 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -6.600 2.444 0.312 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -6.139 1.838 -0.932 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -6.155 0.822 -0.802 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 8 31 ATOM 31 C LIG 1 2.326 -2.239 4.580 0.00 0.00 +0.099 C ATOM 32 N LIG 1 2.630 -2.948 5.447 0.00 0.00 -0.191 NA ENDBRANCH 8 31 BRANCH 4 33 ATOM 33 C LIG 1 2.383 1.840 -0.435 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 3.492 0.861 -0.824 0.00 0.00 +0.020 A ATOM 35 C LIG 1 4.841 1.021 -0.361 0.00 0.00 -0.010 A ATOM 36 C LIG 1 5.800 0.034 -0.709 0.00 0.00 -0.016 A ATOM 37 C LIG 1 7.126 0.128 -0.255 0.00 0.00 +0.023 A ATOM 38 C LIG 1 7.534 1.201 0.528 0.00 0.00 +0.018 A ATOM 39 C LIG 1 6.633 2.196 0.865 0.00 0.00 +0.016 A ATOM 40 BR LIG 1 9.324 1.310 1.123 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 5.433 -1.044 -1.519 0.00 0.00 +0.012 A ATOM 42 C LIG 1 4.141 -1.156 -2.024 0.00 0.00 +0.046 A ATOM 43 C LIG 1 5.308 2.108 0.424 0.00 0.00 +0.010 A ATOM 44 C LIG 1 3.176 -0.203 -1.705 0.00 0.00 +0.125 A BRANCH 44 45 ATOM 45 O LIG 1 1.897 -0.228 -2.201 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 1.649 -1.063 -3.327 0.00 0.00 +0.277 C ENDBRANCH 44 45 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8