REMARK Name = BDB029239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.564 1.494 -3.117 0.00 0.00 -0.322 N ATOM 2 C LIG 1 1.721 0.805 -2.877 0.00 0.00 +0.149 A ATOM 3 C LIG 1 2.630 1.672 -2.312 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.926 1.148 -1.931 0.00 0.00 +0.265 A ATOM 5 N LIG 1 4.072 -0.212 -2.224 0.00 0.00 -0.287 N ATOM 6 C LIG 1 3.052 -0.958 -2.802 0.00 0.00 +0.205 A ATOM 7 O LIG 1 4.797 1.834 -1.406 0.00 0.00 -0.267 OA ATOM 8 C LIG 1 2.010 2.949 -2.218 0.00 0.00 +0.014 A ATOM 9 N LIG 1 1.877 -0.514 -3.137 0.00 0.00 -0.219 NA ATOM 10 C LIG 1 0.729 2.801 -2.727 0.00 0.00 +0.097 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 2.514 4.214 -1.712 0.00 0.00 -0.012 A ATOM 12 C LIG 1 1.757 4.966 -0.801 0.00 0.00 +0.025 A ATOM 13 C LIG 1 2.240 6.191 -0.310 0.00 0.00 +0.081 A ATOM 14 C LIG 1 3.481 6.664 -0.732 0.00 0.00 +0.164 A ATOM 15 C LIG 1 4.223 5.914 -1.641 0.00 0.00 +0.166 A ATOM 16 F LIG 1 5.419 6.372 -2.044 0.00 0.00 -0.202 F ATOM 17 C LIG 1 3.755 4.700 -2.132 0.00 0.00 +0.050 A BRANCH 13 18 ATOM 18 C LIG 1 1.398 6.967 0.628 0.00 0.00 +0.245 C ATOM 19 O LIG 1 1.155 8.155 0.472 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 0.878 6.265 1.682 0.00 0.00 -0.325 N ATOM 21 H LIG 1 1.230 5.354 1.944 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 0.401 6.811 2.387 0.00 0.00 +0.145 HD ENDBRANCH 13 18 BRANCH 14 23 ATOM 23 O LIG 1 4.006 7.829 -0.246 0.00 0.00 -0.503 OA ATOM 24 H LIG 1 4.844 7.996 -0.715 0.00 0.00 +0.292 HD ENDBRANCH 14 23 ENDBRANCH 8 11 BRANCH 1 25 ATOM 25 C LIG 1 -0.641 0.927 -3.696 0.00 0.00 +0.219 C BRANCH 25 28 ATOM 26 N LIG 1 -0.965 -0.775 -1.979 0.00 0.00 -0.283 N ATOM 27 H LIG 1 -0.009 -1.023 -2.244 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -1.538 0.294 -2.648 0.00 0.00 +0.237 C ATOM 29 O LIG 1 -2.683 0.713 -2.485 0.00 0.00 -0.274 OA BRANCH 26 35 ATOM 30 C LIG 1 -3.314 -2.127 0.620 0.00 0.00 +0.123 A ATOM 31 N LIG 1 -2.564 -3.115 1.155 0.00 0.00 -0.239 NA ATOM 32 C LIG 1 -1.327 -3.326 0.653 0.00 0.00 +0.134 A ATOM 33 C LIG 1 -0.772 -2.588 -0.377 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 0.817 -2.977 -0.920 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -1.526 -1.551 -0.930 0.00 0.00 +0.057 A ATOM 36 C LIG 1 -2.803 -1.323 -0.407 0.00 0.00 +0.068 A BRANCH 30 41 ATOM 37 C LIG 1 -8.653 -1.933 2.488 0.00 0.00 +0.105 C ATOM 38 N LIG 1 -7.384 -2.375 1.912 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -6.295 -2.271 2.909 0.00 0.00 +0.103 C ATOM 40 C LIG 1 -4.921 -2.683 2.330 0.00 0.00 +0.122 C ATOM 41 N LIG 1 -4.598 -1.872 1.135 0.00 0.00 -0.313 N ATOM 42 C LIG 1 -5.669 -1.943 0.114 0.00 0.00 +0.122 C ATOM 43 C LIG 1 -7.034 -1.555 0.731 0.00 0.00 +0.103 C ENDBRANCH 30 41 ENDBRANCH 26 35 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 5 44 ATOM 44 C LIG 1 5.300 -0.877 -1.837 0.00 0.00 +0.215 C BRANCH 44 45 ATOM 45 C LIG 1 5.110 -1.603 -0.574 0.00 0.00 -0.075 C ATOM 46 C LIG 1 4.926 -2.202 0.450 0.00 0.00 -0.061 C BRANCH 46 47 ATOM 47 C LIG 1 4.689 -2.916 1.656 0.00 0.00 +0.062 A ATOM 48 C LIG 1 3.896 -4.029 1.796 0.00 0.00 +0.124 A ATOM 49 N LIG 1 3.966 -4.369 3.116 0.00 0.00 -0.273 N ATOM 50 C LIG 1 3.307 -5.477 3.765 0.00 0.00 +0.172 C ATOM 51 N LIG 1 4.753 -3.550 3.842 0.00 0.00 -0.179 NA ATOM 52 C LIG 1 5.191 -2.661 2.944 0.00 0.00 +0.151 A ENDBRANCH 46 47 ENDBRANCH 44 45 ENDBRANCH 5 44 TORSDOF 10