REMARK Name = BDB020908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.366 0.140 -0.115 0.00 0.00 +0.113 C ATOM 2 C LIG 1 1.142 0.066 1.225 0.00 0.00 +0.089 C ATOM 3 C LIG 1 0.727 -1.158 2.049 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -0.770 -1.109 2.328 0.00 0.00 +0.109 C ATOM 5 N LIG 1 -1.571 -0.789 1.150 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -2.951 -0.676 1.339 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -3.446 -0.814 2.462 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -0.884 -0.748 -0.140 0.00 0.00 +0.122 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 2.592 0.139 1.068 0.00 0.00 -0.296 N ATOM 10 H LIG 1 3.030 -0.481 0.405 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.422 0.541 2.085 0.00 0.00 +0.302 C ATOM 12 N LIG 1 4.771 0.535 1.754 0.00 0.00 -0.285 N ATOM 13 C LIG 1 5.276 0.417 0.381 0.00 0.00 +0.125 C ATOM 14 C LIG 1 6.703 0.917 0.137 0.00 0.00 +0.064 C ATOM 15 C LIG 1 6.729 2.427 -0.099 0.00 0.00 +0.221 C ATOM 16 O LIG 1 6.136 3.287 0.527 0.00 0.00 -0.275 OA ATOM 17 N LIG 1 7.619 2.692 -1.122 0.00 0.00 -0.315 N ATOM 18 H LIG 1 7.828 3.646 -1.394 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 8.193 1.509 -1.677 0.00 0.00 +0.105 C ATOM 20 C LIG 1 7.219 0.430 -1.243 0.00 0.00 +0.036 C ATOM 21 C LIG 1 7.705 0.556 1.256 0.00 0.00 +0.019 C ATOM 22 C LIG 1 7.044 0.156 2.575 0.00 0.00 +0.020 C ATOM 23 C LIG 1 5.726 0.875 2.800 0.00 0.00 +0.109 C ATOM 24 O LIG 1 2.992 0.856 3.191 0.00 0.00 -0.253 OA ENDBRANCH 2 9 BRANCH 1 26 ATOM 25 O LIG 1 1.276 0.654 -2.272 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 1.204 -0.159 -1.354 0.00 0.00 +0.224 C ATOM 27 N LIG 1 1.841 -1.388 -1.332 0.00 0.00 -0.280 N ATOM 28 H LIG 1 1.651 -2.061 -0.601 0.00 0.00 +0.155 HD BRANCH 27 29 ATOM 29 C LIG 1 2.771 -1.772 -2.268 0.00 0.00 +0.072 A ATOM 30 S LIG 1 3.432 -3.312 -1.982 0.00 0.00 -0.082 S ATOM 31 C LIG 1 4.450 -3.186 -3.353 0.00 0.00 +0.047 A ATOM 32 C LIG 1 4.281 -1.986 -4.009 0.00 0.00 +0.009 A ATOM 33 C LIG 1 3.303 -1.162 -3.376 0.00 0.00 +0.031 A ENDBRANCH 27 29 ENDBRANCH 1 26 BRANCH 6 34 ATOM 34 C LIG 1 -3.843 -0.352 0.109 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 N LIG 1 -3.597 1.037 -0.366 0.00 0.00 -0.303 NA ATOM 36 H LIG 1 -4.184 1.194 -1.184 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -3.852 2.088 0.638 0.00 0.00 +0.054 C ATOM 38 C LIG 1 -2.537 2.812 0.971 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -2.002 3.645 -0.195 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -3.044 4.642 -0.691 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -4.362 3.959 -1.043 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -4.884 3.106 0.114 0.00 0.00 +0.019 C ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 43 ATOM 43 C LIG 1 -5.348 -0.602 0.364 0.00 0.00 +0.031 C BRANCH 43 44 ATOM 44 C LIG 1 -5.728 -2.085 0.596 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -7.232 -2.214 0.924 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -8.063 -2.585 -0.298 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -7.636 -3.929 -0.889 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -6.157 -4.246 -0.668 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -5.316 -2.978 -0.591 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 34 43 ENDBRANCH 6 34 TORSDOF 8