REMARK Name = BDB049339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.100 0.942 0.260 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.650 -0.302 -0.268 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.114 -0.128 0.265 0.00 0.00 +0.102 C ATOM 4 C LIG 1 -2.416 -1.263 1.242 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -3.492 -2.012 0.791 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -3.969 -3.106 1.470 0.00 0.00 +0.063 A ATOM 7 C LIG 1 -3.294 -3.403 2.639 0.00 0.00 +0.131 A ATOM 8 N LIG 1 -2.238 -2.706 3.131 0.00 0.00 -0.243 NA ATOM 9 CL LIG 1 -3.772 -4.739 3.605 0.00 0.00 -0.062 Cl ATOM 10 N LIG 1 -3.968 -1.485 -0.394 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.742 -1.844 -0.935 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.809 -1.640 2.418 0.00 0.00 +0.119 A ATOM 13 C LIG 1 -3.237 -0.372 -0.790 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.466 0.263 -1.807 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.157 1.308 0.892 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.126 1.445 2.098 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.450 2.898 2.434 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -4.181 3.589 1.284 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.836 2.998 -0.083 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.401 2.477 -0.117 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.761 1.411 1.369 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.491 2.349 1.668 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.498 -0.621 -1.748 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.550 -1.968 -2.151 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.731 -2.917 -1.218 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.421 -2.335 -3.491 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.483 -3.991 -3.957 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.242 -1.356 -4.463 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.203 -0.014 -4.088 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.334 0.352 -2.744 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.940 1.059 1.862 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.525 0.647 0.781 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.322 -0.059 -0.101 0.00 0.00 -0.311 N ATOM 34 H LIG 1 2.017 -0.165 -1.059 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.717 -0.363 0.196 0.00 0.00 +0.073 C ATOM 36 C LIG 1 4.603 0.877 -0.022 0.00 0.00 +0.025 C ATOM 37 C LIG 1 6.045 0.543 -0.418 0.00 0.00 +0.033 C ATOM 38 C LIG 1 6.510 -0.795 0.148 0.00 0.00 +0.115 C ATOM 39 C LIG 1 5.635 -1.952 -0.343 0.00 0.00 +0.033 C ATOM 40 C LIG 1 4.192 -1.541 -0.656 0.00 0.00 +0.025 C BRANCH 38 41 ATOM 41 O LIG 1 6.444 -0.755 1.571 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 7.003 -0.020 1.877 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 4