REMARK Name = BDB058250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.888 0.098 0.350 0.00 0.00 -0.015 A ATOM 2 C LIG 1 5.078 0.110 -1.040 0.00 0.00 +0.012 A ATOM 3 C LIG 1 3.988 -0.114 -1.870 0.00 0.00 -0.039 A ATOM 4 C LIG 1 3.979 -0.196 -3.365 0.00 0.00 +0.040 C ATOM 5 C LIG 1 2.480 -0.051 -3.678 0.00 0.00 +0.067 C ATOM 6 C LIG 1 1.733 -0.605 -2.456 0.00 0.00 +0.216 C ATOM 7 C LIG 1 0.367 -0.001 -2.270 0.00 0.00 +0.273 C ATOM 8 O LIG 1 0.083 1.185 -2.197 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -0.499 -1.042 -2.220 0.00 0.00 -0.195 N ATOM 10 C LIG 1 0.147 -2.213 -2.402 0.00 0.00 +0.411 C ATOM 11 O LIG 1 -0.365 -3.321 -2.434 0.00 0.00 -0.226 OA ATOM 12 O LIG 1 1.480 -2.002 -2.602 0.00 0.00 -0.429 OA ATOM 13 C LIG 1 2.715 -0.360 -1.346 0.00 0.00 +0.008 A ATOM 14 C LIG 1 2.509 -0.386 0.024 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.599 -0.149 0.868 0.00 0.00 +0.009 A ENDROOT BRANCH 1 20 ATOM 16 C LIG 1 7.944 0.010 4.266 0.00 0.00 +0.172 C ATOM 17 N LIG 1 7.355 0.283 2.978 0.00 0.00 -0.274 N ATOM 18 N LIG 1 8.014 1.060 2.100 0.00 0.00 -0.179 NA ATOM 19 C LIG 1 7.199 1.093 1.043 0.00 0.00 +0.142 A ATOM 20 C LIG 1 6.016 0.341 1.236 0.00 0.00 +0.020 A ATOM 21 C LIG 1 6.158 -0.174 2.509 0.00 0.00 +0.116 A ENDBRANCH 1 20 BRANCH 9 22 ATOM 22 C LIG 1 -1.907 -0.926 -1.905 0.00 0.00 +0.215 C BRANCH 22 23 ATOM 23 C LIG 1 -2.090 -1.000 -0.386 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -3.371 -0.830 0.142 0.00 0.00 -0.289 N ATOM 25 C LIG 1 -4.546 -0.284 -0.564 0.00 0.00 +0.117 C ATOM 26 C LIG 1 -4.407 1.228 -0.826 0.00 0.00 +0.251 C ATOM 27 O LIG 1 -3.409 1.854 -0.005 0.00 0.00 -0.490 OA ATOM 28 C LIG 1 -3.734 1.851 1.326 0.00 0.00 +0.125 A ATOM 29 C LIG 1 -3.762 0.684 2.109 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -4.063 0.818 3.477 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -4.311 2.071 4.029 0.00 0.00 +0.124 A ATOM 32 C LIG 1 -4.258 3.219 3.252 0.00 0.00 +0.042 A ATOM 33 F LIG 1 -4.596 2.170 5.334 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -3.959 3.109 1.896 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -3.461 -0.713 1.596 0.00 0.00 +0.147 C ATOM 36 O LIG 1 -1.118 -1.241 0.340 0.00 0.00 -0.274 OA BRANCH 25 37 ATOM 37 C LIG 1 -4.941 -1.079 -1.786 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -6.339 -1.642 -1.913 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -5.179 -2.568 -1.689 0.00 0.00 +0.006 C ENDBRANCH 25 37 ENDBRANCH 22 23 ENDBRANCH 9 22 TORSDOF 4