REMARK Name = BDB038419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.967 0.433 -0.933 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -1.682 0.753 -0.472 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -0.567 0.127 -1.021 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -0.706 -0.791 -1.992 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -1.929 -1.101 -2.483 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.071 -0.497 -1.969 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.732 0.437 -0.563 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.903 -0.161 -1.031 0.00 0.00 +0.253 C ATOM 9 O LIG 1 2.100 -1.033 -1.856 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.014 0.474 -0.308 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.369 0.225 -0.411 0.00 0.00 +0.019 A ATOM 12 C LIG 1 5.242 0.972 0.394 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.716 1.948 1.273 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.331 2.188 1.370 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.493 1.427 0.559 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.003 1.448 0.439 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.768 3.222 2.307 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.091 4.199 1.643 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.873 2.687 3.183 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.706 3.853 3.061 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.732 0.734 0.311 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 7.044 -0.638 0.542 0.00 0.00 -0.373 OA BRANCH 22 23 ATOM 23 C LIG 1 7.122 -0.962 1.929 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 C LIG 1 7.344 -2.462 2.086 0.00 0.00 +0.184 C BRANCH 24 25 ATOM 25 O LIG 1 7.514 -2.805 3.456 0.00 0.00 -0.393 OA ATOM 26 H LIG 1 8.407 -2.522 3.716 0.00 0.00 +0.209 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 -5.237 0.317 0.217 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -4.165 1.060 -0.337 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -4.265 2.467 -0.336 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -5.385 3.120 0.187 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -6.441 2.380 0.716 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -6.367 0.986 0.724 0.00 0.00 +0.031 A BRANCH 27 35 ATOM 33 C LIG 1 -3.342 -1.615 1.847 0.00 0.00 +0.152 C ATOM 34 N LIG 1 -4.410 -1.970 0.953 0.00 0.00 -0.317 N ATOM 35 C LIG 1 -5.259 -1.146 0.256 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -6.141 -1.905 -0.370 0.00 0.00 -0.129 NA ATOM 37 N LIG 1 -5.843 -3.222 -0.119 0.00 0.00 -0.138 NA ATOM 38 C LIG 1 -4.800 -3.246 0.674 0.00 0.00 +0.225 A ENDBRANCH 27 35 BRANCH 31 39 ATOM 39 C LIG 1 -7.594 3.047 1.246 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -8.517 3.596 1.685 0.00 0.00 -0.191 NA ENDBRANCH 31 39 ENDBRANCH 1 28 BRANCH 5 41 ATOM 41 C LIG 1 -2.034 -2.131 -3.582 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -2.346 -1.692 -4.994 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -0.977 -2.203 -4.660 0.00 0.00 +0.010 C ENDBRANCH 5 41 TORSDOF 11