REMARK Name = BDB064288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.046 1.093 -1.162 0.00 0.00 -0.268 N ATOM 2 H LIG 1 2.696 0.969 -1.925 0.00 0.00 +0.156 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.740 0.152 0.975 0.00 0.00 +0.111 A ATOM 4 C LIG 1 4.146 0.094 2.221 0.00 0.00 +0.167 A ATOM 5 F LIG 1 4.811 -0.240 3.335 0.00 0.00 -0.202 F ATOM 6 C LIG 1 2.809 0.388 2.274 0.00 0.00 +0.155 A ATOM 7 N LIG 1 2.079 0.720 1.192 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 2.708 0.730 0.007 0.00 0.00 +0.221 A ATOM 9 N LIG 1 4.022 0.473 -0.134 0.00 0.00 -0.211 NA BRANCH 3 17 ATOM 10 C LIG 1 12.378 -0.509 1.363 0.00 0.00 +0.073 C ATOM 11 C LIG 1 10.905 -0.441 1.163 0.00 0.00 +0.076 A ATOM 12 S LIG 1 9.906 0.255 2.373 0.00 0.00 -0.072 S ATOM 13 C LIG 1 8.516 -0.060 1.406 0.00 0.00 +0.040 A ATOM 14 C LIG 1 8.919 -0.674 0.222 0.00 0.00 +0.079 A ATOM 15 C LIG 1 7.937 -1.017 -0.724 0.00 0.00 +0.029 A ATOM 16 C LIG 1 6.588 -0.739 -0.458 0.00 0.00 +0.012 A ATOM 17 C LIG 1 6.174 -0.126 0.737 0.00 0.00 +0.005 A ATOM 18 C LIG 1 7.163 0.222 1.679 0.00 0.00 +0.027 A ATOM 19 N LIG 1 10.281 -0.887 0.095 0.00 0.00 -0.244 NA ENDBRANCH 3 17 ENDBRANCH 1 8 BRANCH 1 20 ATOM 20 C LIG 1 0.732 0.755 -1.520 0.00 0.00 +0.125 A ATOM 21 N LIG 1 0.012 -0.129 -0.795 0.00 0.00 -0.239 NA ATOM 22 C LIG 1 -1.255 -0.405 -1.188 0.00 0.00 +0.126 A ATOM 23 C LIG 1 -1.865 0.188 -2.278 0.00 0.00 +0.055 A ATOM 24 C LIG 1 -1.118 1.073 -3.045 0.00 0.00 +0.018 A ATOM 25 C LIG 1 0.191 1.363 -2.657 0.00 0.00 +0.044 A BRANCH 23 26 ATOM 26 C LIG 1 -3.245 -0.151 -2.667 0.00 0.00 +0.248 C ATOM 27 N LIG 1 -4.262 -0.055 -1.722 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -5.609 -0.466 -2.125 0.00 0.00 +0.127 C ATOM 29 C LIG 1 -6.505 -0.812 -0.930 0.00 0.00 +0.127 C ATOM 30 N LIG 1 -6.544 0.246 0.084 0.00 0.00 -0.298 N ATOM 31 C LIG 1 -7.491 0.318 1.094 0.00 0.00 +0.219 C ATOM 32 O LIG 1 -7.520 1.211 1.934 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 -5.492 1.262 0.024 0.00 0.00 +0.127 C ATOM 34 C LIG 1 -4.152 0.683 -0.451 0.00 0.00 +0.127 C ATOM 35 O LIG 1 -3.437 -0.504 -3.828 0.00 0.00 -0.270 OA BRANCH 31 36 ATOM 36 C LIG 1 -8.509 -0.770 1.142 0.00 0.00 +0.075 C ATOM 37 C LIG 1 -9.853 -0.527 1.794 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -9.765 -0.670 0.305 0.00 0.00 +0.013 C ENDBRANCH 31 36 ENDBRANCH 23 26 ENDBRANCH 1 20 TORSDOF 5