REMARK Name = BDB039629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.638 0.612 -1.915 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 0.491 0.450 -2.858 0.00 0.00 +0.103 C ATOM 3 C LIG 1 1.729 -0.275 -2.278 0.00 0.00 +0.120 C ATOM 4 N LIG 1 2.189 0.368 -1.030 0.00 0.00 -0.324 N ATOM 5 C LIG 1 1.108 0.599 -0.040 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -0.120 1.275 -0.698 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.427 -0.016 -0.483 0.00 0.00 +0.085 A ATOM 8 C LIG 1 4.081 0.726 0.529 0.00 0.00 +0.235 A ATOM 9 F LIG 1 3.521 1.867 0.965 0.00 0.00 -0.182 F ATOM 10 N LIG 1 5.269 0.419 1.103 0.00 0.00 -0.213 NA ATOM 11 C LIG 1 5.879 -0.694 0.635 0.00 0.00 +0.129 A ATOM 12 C LIG 1 5.360 -1.496 -0.368 0.00 0.00 +0.035 A ATOM 13 C LIG 1 4.129 -1.146 -0.927 0.00 0.00 +0.030 A BRANCH 11 14 ATOM 14 C LIG 1 7.196 -1.037 1.261 0.00 0.00 +0.263 C ATOM 15 N LIG 1 7.607 -0.171 2.250 0.00 0.00 -0.305 N ATOM 16 H LIG 1 7.036 0.659 2.401 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 7.854 -2.007 0.902 0.00 0.00 -0.269 OA BRANCH 15 18 ATOM 18 C LIG 1 8.892 -0.311 2.913 0.00 0.00 +0.176 C BRANCH 18 19 ATOM 19 C LIG 1 10.097 -0.013 2.025 0.00 0.00 +0.358 C ATOM 20 F LIG 1 10.094 1.304 1.681 0.00 0.00 -0.208 F ATOM 21 F LIG 1 11.239 -0.216 2.734 0.00 0.00 -0.208 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 C LIG 1 -1.300 -0.673 -1.647 0.00 0.00 +0.122 C BRANCH 22 33 ATOM 23 C LIG 1 -9.927 0.891 0.740 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -8.529 0.488 1.014 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.468 0.422 0.128 0.00 0.00 +0.135 A ATOM 26 C LIG 1 -7.362 0.704 -1.277 0.00 0.00 +0.275 A ATOM 27 N LIG 1 -6.108 0.514 -1.816 0.00 0.00 -0.317 N ATOM 28 H LIG 1 -6.001 0.710 -2.805 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -4.993 0.081 -1.075 0.00 0.00 +0.104 A ATOM 30 C LIG 1 -5.114 -0.189 0.289 0.00 0.00 +0.092 A ATOM 31 C LIG 1 -4.021 -0.623 1.041 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -2.785 -0.786 0.410 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -2.638 -0.516 -0.964 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -3.756 -0.087 -1.693 0.00 0.00 +0.153 A ATOM 35 F LIG 1 -3.647 0.152 -3.010 0.00 0.00 -0.203 F ATOM 36 O LIG 1 -8.292 1.085 -1.981 0.00 0.00 -0.266 OA ATOM 37 N LIG 1 -6.385 -0.001 0.852 0.00 0.00 -0.225 N ATOM 38 N LIG 1 -6.669 -0.220 2.153 0.00 0.00 -0.174 NA ATOM 39 C LIG 1 -7.968 0.079 2.246 0.00 0.00 +0.139 A ENDBRANCH 22 33 ENDBRANCH 1 22 TORSDOF 6