REMARK Name = BDB036040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.847 0.727 -1.609 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.352 -0.535 -2.025 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.005 -0.901 -1.845 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.168 0.029 -1.234 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.286 -0.065 -0.904 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.578 1.218 -0.274 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.563 2.025 -0.215 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.733 3.146 0.228 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.659 1.263 -0.827 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.978 1.641 -1.001 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.875 1.549 0.206 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.946 0.647 0.061 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.260 0.910 0.524 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.460 2.150 1.153 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -3.420 3.065 1.307 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.141 2.765 0.837 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.424 -0.175 0.330 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -6.924 0.256 0.494 0.00 0.00 +0.024 C ATOM 19 C LIG 1 -7.279 -0.659 -0.708 0.00 0.00 +0.005 C ATOM 20 C LIG 1 -5.809 -0.493 -1.164 0.00 0.00 +0.024 C BRANCH 17 21 ATOM 21 C LIG 1 -5.079 -1.482 1.167 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -4.907 -1.591 2.520 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -4.993 -0.555 3.512 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -4.606 -2.897 2.755 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -4.586 -3.554 1.620 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -4.878 -2.662 0.617 0.00 0.00 -0.134 NA ENDBRANCH 17 21 BRANCH 19 27 ATOM 27 C LIG 1 -8.335 -0.166 -1.688 0.00 0.00 +0.122 C BRANCH 27 28 ATOM 28 C LIG 1 -9.662 -0.143 -1.057 0.00 0.00 +0.063 C ATOM 29 N LIG 1 -10.703 -0.110 -0.547 0.00 0.00 -0.197 NA ENDBRANCH 27 28 ENDBRANCH 19 27 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 1.490 -2.249 -2.274 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.147 -3.027 -1.212 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.378 -2.971 -3.007 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.367 -2.149 -3.038 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.305 1.079 -1.824 0.00 0.00 +0.119 C BRANCH 34 42 ATOM 35 C LIG 1 7.079 -0.432 2.559 0.00 0.00 +0.015 C ATOM 36 C LIG 1 7.383 -0.065 1.107 0.00 0.00 +0.069 C ATOM 37 C LIG 1 8.143 -1.166 0.389 0.00 0.00 +0.254 C ATOM 38 F LIG 1 9.307 -1.424 1.046 0.00 0.00 -0.205 F ATOM 39 F LIG 1 7.428 -2.322 0.430 0.00 0.00 -0.205 F ATOM 40 C LIG 1 8.466 -0.819 -1.056 0.00 0.00 +0.091 C ATOM 41 C LIG 1 7.598 0.322 -1.584 0.00 0.00 +0.090 C ATOM 42 N LIG 1 6.221 0.166 -1.126 0.00 0.00 -0.298 NA ATOM 43 C LIG 1 6.090 0.252 0.340 0.00 0.00 +0.093 C ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 8