REMARK Name = BDB022744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.254 -0.133 -1.270 0.00 0.00 +0.096 A ATOM 2 C LIG 1 1.182 -1.247 -0.381 0.00 0.00 +0.155 A ATOM 3 N LIG 1 0.026 -1.907 -0.508 0.00 0.00 -0.155 NA ATOM 4 N LIG 1 -0.669 -1.189 -1.409 0.00 0.00 -0.265 N ATOM 5 C LIG 1 0.024 -0.127 -1.902 0.00 0.00 +0.123 A ENDROOT BRANCH 1 8 ATOM 6 N LIG 1 3.527 0.524 -0.970 0.00 0.00 -0.306 N ATOM 7 H LIG 1 3.622 -0.337 -0.432 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 2.320 0.818 -1.544 0.00 0.00 +0.249 C ATOM 9 O LIG 1 2.157 1.804 -2.259 0.00 0.00 -0.270 OA BRANCH 6 10 ATOM 10 C LIG 1 4.702 1.336 -1.170 0.00 0.00 +0.163 C BRANCH 10 14 ATOM 11 C LIG 1 8.166 1.147 0.343 0.00 0.00 +0.158 A ATOM 12 C LIG 1 7.075 1.564 -0.420 0.00 0.00 +0.187 A ATOM 13 F LIG 1 7.184 2.625 -1.236 0.00 0.00 -0.200 F ATOM 14 C LIG 1 5.872 0.875 -0.333 0.00 0.00 +0.097 A ATOM 15 N LIG 1 5.710 -0.209 0.480 0.00 0.00 -0.255 NA ATOM 16 C LIG 1 6.780 -0.595 1.207 0.00 0.00 +0.115 A ATOM 17 C LIG 1 8.013 0.041 1.175 0.00 0.00 +0.068 A BRANCH 11 19 ATOM 18 C LIG 1 10.445 1.481 0.956 0.00 0.00 +0.277 C ATOM 19 O LIG 1 9.311 1.882 0.197 0.00 0.00 -0.492 OA ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 1 8 BRANCH 2 20 ATOM 20 N LIG 1 2.183 -1.603 0.481 0.00 0.00 -0.319 N ATOM 21 C LIG 1 2.210 -0.834 1.734 0.00 0.00 +0.130 C ATOM 22 C LIG 1 2.333 -3.044 0.711 0.00 0.00 +0.130 C ENDBRANCH 2 20 BRANCH 4 23 ATOM 23 C LIG 1 -2.002 -1.617 -1.810 0.00 0.00 +0.178 C BRANCH 23 24 ATOM 24 C LIG 1 -3.079 -0.810 -1.128 0.00 0.00 -0.026 A ATOM 25 C LIG 1 -3.295 -0.935 0.252 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -4.292 -0.192 0.887 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -5.095 0.692 0.154 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -4.882 0.814 -1.226 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -3.883 0.072 -1.861 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 -6.185 1.492 0.832 0.00 0.00 +0.160 C BRANCH 30 31 ATOM 31 N LIG 1 -7.518 0.947 0.584 0.00 0.00 -0.311 N ATOM 32 C LIG 1 -8.305 1.531 -0.408 0.00 0.00 +0.252 A ATOM 33 O LIG 1 -7.974 2.494 -1.096 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -9.646 0.919 -0.621 0.00 0.00 +0.070 A ATOM 35 C LIG 1 -10.032 -0.135 0.108 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -9.156 -0.693 1.105 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -7.950 -0.151 1.313 0.00 0.00 +0.089 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 9