REMARK Name = BDB064341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.444 1.580 -0.162 0.00 0.00 +0.152 C ATOM 2 N LIG 1 0.290 0.728 1.075 0.00 0.00 -0.290 NA ATOM 3 C LIG 1 0.520 1.530 2.275 0.00 0.00 +0.106 C ATOM 4 C LIG 1 -1.032 0.054 0.964 0.00 0.00 +0.070 C ATOM 5 C LIG 1 -1.891 0.987 0.071 0.00 0.00 +0.037 C ATOM 6 C LIG 1 -3.125 0.360 -0.516 0.00 0.00 -0.017 A ATOM 7 C LIG 1 -4.196 1.246 -0.386 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -5.434 0.960 -0.933 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -5.600 -0.266 -1.576 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.537 -1.173 -1.688 0.00 0.00 +0.020 A ATOM 11 CL LIG 1 -7.132 -0.671 -2.250 0.00 0.00 -0.083 Cl ATOM 12 N LIG 1 -3.859 2.472 0.249 0.00 0.00 -0.343 N ATOM 13 H LIG 1 -3.804 3.191 -0.474 0.00 0.00 +0.146 HD ATOM 14 C LIG 1 -3.282 -0.858 -1.161 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -2.531 2.180 0.834 0.00 0.00 +0.115 C ATOM 16 C LIG 1 -0.841 1.391 -0.999 0.00 0.00 +0.062 C ENDROOT BRANCH 16 17 ATOM 17 C LIG 1 -1.223 2.510 -1.956 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -1.814 2.176 -3.187 0.00 0.00 +0.162 A ATOM 19 F LIG 1 -2.009 0.887 -3.506 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -2.200 3.157 -4.095 0.00 0.00 +0.159 A ATOM 21 F LIG 1 -2.766 2.812 -5.260 0.00 0.00 -0.202 F ATOM 22 C LIG 1 -2.008 4.501 -3.805 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -1.417 4.859 -2.596 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -1.027 3.873 -1.680 0.00 0.00 +0.007 A ENDBRANCH 16 17 BRANCH 1 27 ATOM 25 N LIG 1 2.408 0.146 -0.373 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.028 -0.181 0.517 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.688 1.155 -0.973 0.00 0.00 +0.235 C ATOM 28 O LIG 1 1.965 1.712 -2.032 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.137 -1.478 0.039 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.586 -0.491 -0.808 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.214 -0.192 -2.018 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.380 -0.865 -2.392 0.00 0.00 +0.017 A ATOM 33 C LIG 1 5.926 -1.845 -1.558 0.00 0.00 +0.062 A ATOM 34 C LIG 1 5.303 -2.151 -0.341 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 3.985 -2.672 2.103 0.00 0.00 +0.277 C ATOM 36 O LIG 1 3.454 -1.698 1.213 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 7.164 -2.531 -2.002 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.767 -2.320 -3.038 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.593 -3.454 -1.123 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.401 -3.816 -1.545 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 4 41 ATOM 41 C LIG 1 -1.713 -0.458 2.260 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -1.281 -1.864 2.779 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -1.778 -2.966 1.822 0.00 0.00 +0.010 C ATOM 44 C LIG 1 0.237 -2.005 2.947 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -1.946 -2.090 4.152 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 8