REMARK Name = BDB019297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.206 2.130 -0.207 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.598 0.938 0.212 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.330 0.630 -0.295 0.00 0.00 +0.090 A ATOM 4 N LIG 1 1.548 -0.475 -0.060 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.445 -0.279 -0.752 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -0.763 -1.169 -0.790 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -1.558 -1.024 0.529 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -3.027 -1.055 0.074 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -3.988 -0.465 1.083 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.902 -1.443 1.483 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.896 -1.200 2.407 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.961 0.088 2.942 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.055 1.089 2.550 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -7.181 0.459 4.099 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.662 -2.633 0.810 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -5.196 -3.484 0.911 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -4.057 0.816 1.609 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -2.990 -0.314 -1.227 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.588 -2.517 -0.067 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -3.190 -3.402 -0.810 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -1.781 -0.826 -1.922 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -1.195 0.124 -2.980 0.00 0.00 +0.041 C ATOM 23 C LIG 1 -0.535 1.341 -2.347 0.00 0.00 +0.125 C ATOM 24 N LIG 1 0.508 0.904 -1.443 0.00 0.00 -0.327 N ATOM 25 C LIG 1 1.700 1.515 -1.168 0.00 0.00 +0.069 A ATOM 26 C LIG 1 2.277 2.724 -1.574 0.00 0.00 +0.029 A ATOM 27 C LIG 1 3.548 3.018 -1.068 0.00 0.00 +0.015 A ENDROOT BRANCH 1 29 ATOM 28 O LIG 1 5.667 3.633 0.795 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 5.539 2.508 0.317 0.00 0.00 +0.247 C ATOM 30 N LIG 1 6.575 1.574 0.264 0.00 0.00 -0.293 N ATOM 31 C LIG 1 7.869 1.997 0.806 0.00 0.00 +0.136 C ATOM 32 C LIG 1 8.761 0.797 1.133 0.00 0.00 +0.179 C ATOM 33 O LIG 1 8.903 -0.072 -0.002 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 7.620 -0.569 -0.412 0.00 0.00 +0.179 C ATOM 35 C LIG 1 6.686 0.577 -0.811 0.00 0.00 +0.136 C ENDBRANCH 1 29 BRANCH 7 36 ATOM 36 C LIG 1 -1.179 -1.959 1.669 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -1.164 -1.464 2.984 0.00 0.00 +0.145 A ATOM 38 F LIG 1 -1.480 -0.177 3.202 0.00 0.00 -0.204 F ATOM 39 C LIG 1 -0.838 -2.282 4.066 0.00 0.00 +0.076 A ATOM 40 CL LIG 1 -0.838 -1.656 5.671 0.00 0.00 -0.081 Cl ATOM 41 C LIG 1 -0.518 -3.621 3.856 0.00 0.00 +0.023 A ATOM 42 C LIG 1 -0.530 -4.134 2.560 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -0.858 -3.312 1.477 0.00 0.00 +0.007 A ENDBRANCH 7 36 BRANCH 18 44 ATOM 44 C LIG 1 -4.234 -0.449 -2.001 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 -4.430 0.715 -2.931 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -5.672 1.570 -2.825 0.00 0.00 +0.005 C ATOM 47 C LIG 1 -4.340 2.142 -2.442 0.00 0.00 +0.005 C ENDBRANCH 44 45 ENDBRANCH 18 44 TORSDOF 4