REMARK Name = BDB014129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.207 -1.238 0.288 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -2.616 0.101 0.073 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -1.702 0.946 -0.576 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -1.990 2.241 -0.779 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -0.446 0.491 -0.981 0.00 0.00 +0.164 A ATOM 6 F LIG 1 0.391 1.343 -1.592 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -0.040 -0.824 -0.753 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -0.932 -1.689 -0.109 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -4.051 -4.452 1.040 0.00 0.00 +0.128 C ATOM 10 N LIG 1 -3.111 -3.490 0.519 0.00 0.00 -0.314 N ATOM 11 H LIG 1 -2.711 -3.676 -0.391 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -3.118 -2.190 0.985 0.00 0.00 +0.246 C ATOM 13 O LIG 1 -3.833 -1.794 1.898 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 -3.913 0.510 0.455 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.277 -0.011 1.264 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.811 1.483 -0.019 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.828 1.945 0.835 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.933 1.427 2.070 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.739 2.924 0.448 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.643 3.468 -0.827 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -7.988 4.930 -1.433 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -5.647 3.033 -1.701 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -4.738 2.047 -1.296 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 1.337 -1.286 -1.166 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 2.443 -0.756 -0.292 0.00 0.00 -0.003 A ATOM 26 C LIG 1 3.396 0.122 -0.805 0.00 0.00 +0.168 A ATOM 27 F LIG 1 3.337 0.522 -2.084 0.00 0.00 -0.202 F ATOM 28 C LIG 1 4.407 0.593 0.029 0.00 0.00 +0.175 A ATOM 29 N LIG 1 4.531 0.249 1.325 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 3.603 -0.604 1.808 0.00 0.00 +0.113 A ATOM 31 C LIG 1 2.559 -1.128 1.053 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 5.434 1.439 -0.474 0.00 0.00 -0.187 N ATOM 33 H LIG 1 5.075 2.014 -1.236 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 6.750 0.610 -1.089 0.00 0.00 +0.110 S ATOM 35 O LIG 1 6.299 -0.524 -1.858 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 7.631 1.592 -1.673 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 7.502 0.015 0.278 0.00 0.00 -0.180 NA ATOM 38 H LIG 1 8.207 -0.668 0.003 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 8.007 1.004 1.235 0.00 0.00 +0.129 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 8