REMARK Name = BDB038522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.689 -0.955 0.449 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.094 0.071 0.956 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.215 1.097 1.532 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.490 -0.287 0.665 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.643 0.411 0.969 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.872 -0.143 0.578 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.892 -1.385 -0.101 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.706 -2.084 -0.405 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.504 -1.506 -0.006 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.102 -1.997 -0.185 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.953 -2.327 -0.145 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -2.618 -2.156 -0.130 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.091 -1.068 0.478 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -2.897 -0.115 1.085 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -4.288 -0.263 1.063 0.00 0.00 -0.011 A ATOM 16 C LIG 1 -4.809 -1.396 0.431 0.00 0.00 +0.052 A BRANCH 15 17 ATOM 17 C LIG 1 -5.167 0.745 1.691 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -6.201 1.421 0.999 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -7.027 2.327 1.690 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -6.826 2.598 3.042 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -5.800 1.959 3.726 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -4.984 1.041 3.059 0.00 0.00 +0.009 A BRANCH 18 23 ATOM 23 C LIG 1 -6.482 1.217 -0.422 0.00 0.00 +0.164 A ATOM 24 N LIG 1 -5.645 1.498 -1.475 0.00 0.00 -0.317 N ATOM 25 C LIG 1 -4.338 2.095 -1.449 0.00 0.00 +0.152 C ATOM 26 C LIG 1 -6.319 1.145 -2.605 0.00 0.00 +0.225 A ATOM 27 N LIG 1 -7.513 0.706 -2.287 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.622 0.765 -0.918 0.00 0.00 -0.129 NA ENDBRANCH 18 23 ENDBRANCH 15 17 BRANCH 11 29 ATOM 29 N LIG 1 -4.521 -3.421 -0.817 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -5.248 -3.834 -0.239 0.00 0.00 +0.147 HD BRANCH 29 32 ATOM 31 C LIG 1 -4.320 -5.513 -2.034 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.568 -4.409 -1.308 0.00 0.00 +0.099 C ENDBRANCH 29 32 ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 2.728 -3.403 -1.131 0.00 0.00 +0.418 C ATOM 34 F LIG 1 3.979 -3.823 -1.461 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.026 -3.362 -2.296 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.175 -4.406 -0.396 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 5.167 0.584 0.894 0.00 0.00 +0.119 C BRANCH 37 38 ATOM 38 N LIG 1 5.216 1.915 0.285 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 6.080 2.873 0.983 0.00 0.00 +0.093 C ATOM 40 C LIG 1 7.580 2.795 0.664 0.00 0.00 +0.069 C ATOM 41 C LIG 1 8.288 1.632 1.359 0.00 0.00 +0.015 C ATOM 42 C LIG 1 7.763 2.767 -0.848 0.00 0.00 +0.254 C ATOM 43 F LIG 1 9.070 2.568 -1.155 0.00 0.00 -0.205 F ATOM 44 F LIG 1 7.447 3.994 -1.349 0.00 0.00 -0.205 F ATOM 45 C LIG 1 6.912 1.727 -1.547 0.00 0.00 +0.091 C ATOM 46 C LIG 1 5.449 1.912 -1.163 0.00 0.00 +0.090 C ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 8