REMARK Name = BDB039656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.799 0.166 -1.662 0.00 0.00 +0.122 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.167 0.304 -1.037 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -3.289 -0.258 -1.661 0.00 0.00 +0.153 A ATOM 4 F LIG 1 -3.156 -0.892 -2.837 0.00 0.00 -0.203 F ATOM 5 C LIG 1 -4.554 -0.155 -1.087 0.00 0.00 +0.104 A ATOM 6 N LIG 1 -5.673 -0.725 -1.720 0.00 0.00 -0.317 N ATOM 7 H LIG 1 -5.551 -1.218 -2.599 0.00 0.00 +0.169 HD ATOM 8 C LIG 1 -6.956 -0.667 -1.216 0.00 0.00 +0.276 A ATOM 9 C LIG 1 -7.086 0.031 0.029 0.00 0.00 +0.150 A ATOM 10 N LIG 1 -6.000 0.589 0.649 0.00 0.00 -0.224 N ATOM 11 N LIG 1 -6.302 1.209 1.810 0.00 0.00 -0.169 NA ATOM 12 C LIG 1 -7.627 1.037 1.931 0.00 0.00 +0.079 A ATOM 13 C LIG 1 -8.348 1.587 3.105 0.00 0.00 +0.069 C ATOM 14 C LIG 1 -8.161 0.306 0.840 0.00 0.00 +0.094 A ATOM 15 CL LIG 1 -9.790 -0.114 0.629 0.00 0.00 -0.079 Cl ATOM 16 O LIG 1 -7.881 -1.191 -1.828 0.00 0.00 -0.266 OA ATOM 17 C LIG 1 -4.700 0.522 0.124 0.00 0.00 +0.092 A ATOM 18 C LIG 1 -3.604 1.097 0.768 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -2.339 0.987 0.183 0.00 0.00 +0.010 A ENDBRANCH 1 2 BRANCH 1 23 ATOM 20 N LIG 1 2.563 -0.902 -0.519 0.00 0.00 -0.324 N ATOM 21 C LIG 1 1.416 -0.718 0.399 0.00 0.00 +0.120 C ATOM 22 C LIG 1 0.177 -1.491 -0.112 0.00 0.00 +0.103 C ATOM 23 N LIG 1 -0.228 -1.180 -1.504 0.00 0.00 -0.295 NA ATOM 24 C LIG 1 0.956 -1.360 -2.375 0.00 0.00 +0.103 C ATOM 25 C LIG 1 2.230 -0.598 -1.932 0.00 0.00 +0.120 C BRANCH 20 30 ATOM 26 C LIG 1 6.333 0.464 0.687 0.00 0.00 +0.129 A ATOM 27 N LIG 1 5.263 0.925 1.368 0.00 0.00 -0.213 NA ATOM 28 C LIG 1 4.052 0.477 0.968 0.00 0.00 +0.235 A ATOM 29 F LIG 1 3.011 0.963 1.665 0.00 0.00 -0.182 F ATOM 30 C LIG 1 3.817 -0.413 -0.101 0.00 0.00 +0.085 A ATOM 31 C LIG 1 4.973 -0.864 -0.759 0.00 0.00 +0.030 A ATOM 32 C LIG 1 6.240 -0.427 -0.373 0.00 0.00 +0.035 A BRANCH 26 36 ATOM 33 C LIG 1 9.970 0.367 1.734 0.00 0.00 +0.128 C ATOM 34 N LIG 1 8.683 0.018 1.185 0.00 0.00 -0.313 N ATOM 35 H LIG 1 8.422 -0.959 1.188 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 7.671 0.967 1.134 0.00 0.00 +0.262 C ATOM 37 O LIG 1 7.836 2.142 1.440 0.00 0.00 -0.269 OA ENDBRANCH 26 36 ENDBRANCH 20 30 ENDBRANCH 1 23 TORSDOF 4