REMARK Name = BDB010227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.462 -1.027 0.011 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.141 -0.959 -0.417 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.371 -1.940 -1.250 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -1.673 -1.704 -1.575 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -2.003 -0.623 -0.909 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.326 -3.003 -1.683 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 1.574 -3.015 -1.193 0.00 0.00 +0.203 A ATOM 8 N LIG 1 -0.930 -0.121 -0.200 0.00 0.00 -0.303 N ATOM 9 N LIG 1 2.160 -2.107 -0.389 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 2.400 -4.170 -1.611 0.00 0.00 +0.220 A ATOM 11 N LIG 1 1.858 -5.112 -2.401 0.00 0.00 -0.269 N ATOM 12 H LIG 1 0.918 -5.136 -2.762 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 2.809 -6.027 -2.626 0.00 0.00 +0.440 A ATOM 14 O LIG 1 2.691 -7.034 -3.305 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 3.949 -5.640 -1.964 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 3.635 -4.407 -1.306 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 -3.227 -0.022 -0.864 0.00 0.00 -0.294 N ATOM 18 C LIG 1 -4.302 -0.785 -0.174 0.00 0.00 +0.106 C ATOM 19 C LIG 1 -4.797 -1.965 -1.034 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -4.992 -1.577 -2.504 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -4.949 -0.070 -2.711 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -3.654 0.542 -2.168 0.00 0.00 +0.108 C BRANCH 18 23 ATOM 23 C LIG 1 -3.930 -1.128 1.266 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -3.251 -2.307 1.611 0.00 0.00 +0.043 A ATOM 25 C LIG 1 -2.905 -2.556 2.936 0.00 0.00 +0.124 A ATOM 26 F LIG 1 -2.254 -3.685 3.244 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -3.217 -1.653 3.943 0.00 0.00 +0.038 A ATOM 28 C LIG 1 -3.883 -0.474 3.621 0.00 0.00 +0.003 A ATOM 29 C LIG 1 -4.233 -0.212 2.293 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 5 17 BRANCH 1 30 ATOM 30 N LIG 1 2.050 -0.042 0.802 0.00 0.00 -0.324 N ATOM 31 H LIG 1 1.838 0.874 0.417 0.00 0.00 +0.148 HD BRANCH 30 33 ATOM 32 C LIG 1 3.611 -1.089 2.366 0.00 0.00 +0.028 C ATOM 33 C LIG 1 3.475 -0.207 1.123 0.00 0.00 +0.072 C BRANCH 33 34 ATOM 34 C LIG 1 4.090 1.168 1.417 0.00 0.00 +0.009 C ATOM 35 C LIG 1 4.308 2.097 0.189 0.00 0.00 +0.005 C ATOM 36 C LIG 1 5.597 2.587 0.878 0.00 0.00 +0.001 C ATOM 37 C LIG 1 5.633 1.230 1.608 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 8 38 ATOM 38 C LIG 1 -0.984 1.004 0.723 0.00 0.00 +0.160 C BRANCH 38 39 ATOM 39 C LIG 1 -0.298 2.253 0.212 0.00 0.00 -0.028 A ATOM 40 C LIG 1 0.336 3.101 1.134 0.00 0.00 +0.006 A ATOM 41 C LIG 1 0.954 4.282 0.714 0.00 0.00 +0.013 A ATOM 42 C LIG 1 0.939 4.651 -0.638 0.00 0.00 +0.055 A ATOM 43 C LIG 1 0.297 3.812 -1.559 0.00 0.00 +0.013 A ATOM 44 C LIG 1 -0.326 2.634 -1.137 0.00 0.00 +0.006 A BRANCH 42 45 ATOM 45 C LIG 1 1.636 5.909 -1.095 0.00 0.00 +0.417 C ATOM 46 F LIG 1 2.962 5.709 -1.325 0.00 0.00 -0.166 F ATOM 47 F LIG 1 1.126 6.417 -2.251 0.00 0.00 -0.166 F ATOM 48 F LIG 1 1.562 6.918 -0.182 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 8 38 TORSDOF 9