REMARK Name = BDB050296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.403 1.132 0.724 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -5.205 -1.088 -0.368 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -4.768 -1.772 0.765 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -3.530 -1.451 1.345 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -2.743 -0.430 0.758 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -1.506 -0.138 1.362 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -1.074 -0.825 2.510 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.861 -1.825 3.069 0.00 0.00 +0.002 A ATOM 9 N LIG 1 -3.179 0.223 -0.345 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 -3.083 -2.138 2.486 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.373 -0.116 -0.889 0.00 0.00 +0.124 A BRANCH 2 14 ATOM 12 N LIG 1 -7.501 -1.881 -0.264 0.00 0.00 -0.307 N ATOM 13 H LIG 1 -7.419 -1.824 0.740 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -6.487 -1.375 -1.050 0.00 0.00 +0.246 C ATOM 15 O LIG 1 -6.606 -1.139 -2.247 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 -8.838 -2.062 -0.789 0.00 0.00 +0.139 C BRANCH 16 20 ATOM 17 C LIG 1 -11.322 1.310 0.290 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -11.384 0.122 1.023 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -10.588 -0.974 0.678 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -9.719 -0.898 -0.416 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -9.656 0.298 -1.145 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -10.453 1.394 -0.796 0.00 0.00 +0.046 A BRANCH 17 24 ATOM 23 C LIG 1 -12.095 3.544 0.047 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -12.154 2.301 0.735 0.00 0.00 -0.495 OA ENDBRANCH 17 24 ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 2 14 ENDBRANCH 1 6 BRANCH 1 25 ATOM 25 S LIG 1 0.347 0.242 -0.973 0.00 0.00 -0.050 S BRANCH 25 26 ATOM 26 C LIG 1 1.553 -0.906 -0.294 0.00 0.00 +0.045 A ATOM 27 C LIG 1 2.822 -0.482 0.138 0.00 0.00 +0.085 A ATOM 28 C LIG 1 3.702 -1.473 0.638 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.980 -1.087 1.069 0.00 0.00 +0.024 A ATOM 30 C LIG 1 5.372 0.248 0.999 0.00 0.00 +0.055 A ATOM 31 C LIG 1 4.447 1.157 0.524 0.00 0.00 +0.124 A ATOM 32 C LIG 1 3.311 -2.821 0.701 0.00 0.00 +0.010 A ATOM 33 C LIG 1 2.050 -3.213 0.266 0.00 0.00 +0.002 A ATOM 34 N LIG 1 3.209 0.817 0.089 0.00 0.00 -0.253 NA ATOM 35 C LIG 1 1.175 -2.259 -0.237 0.00 0.00 +0.018 A BRANCH 30 36 ATOM 36 C LIG 1 6.724 0.641 1.462 0.00 0.00 +0.246 C ATOM 37 N LIG 1 7.247 1.811 0.953 0.00 0.00 -0.307 N ATOM 38 H LIG 1 6.820 2.240 0.143 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 7.328 -0.088 2.242 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 8.610 2.212 1.234 0.00 0.00 +0.139 C BRANCH 40 41 ATOM 41 C LIG 1 9.485 1.981 0.029 0.00 0.00 -0.030 A ATOM 42 C LIG 1 9.925 0.689 -0.290 0.00 0.00 +0.009 A ATOM 43 C LIG 1 10.713 0.460 -1.423 0.00 0.00 +0.046 A ATOM 44 C LIG 1 11.068 1.521 -2.256 0.00 0.00 +0.120 A ATOM 45 C LIG 1 10.629 2.809 -1.942 0.00 0.00 +0.046 A ATOM 46 C LIG 1 9.843 3.042 -0.811 0.00 0.00 +0.009 A BRANCH 44 47 ATOM 47 O LIG 1 11.825 1.437 -3.391 0.00 0.00 -0.495 OA ATOM 48 C LIG 1 12.289 0.144 -3.759 0.00 0.00 +0.277 C ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 30 36 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 11