REMARK Name = BDB038438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.026 -2.227 -1.692 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.734 -1.987 -1.402 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.400 -0.815 -0.811 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.347 0.164 -0.542 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.685 -0.071 -0.865 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.017 -1.288 -1.459 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.046 -0.649 -0.468 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.510 0.343 0.326 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.011 1.272 0.915 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.952 0.067 0.389 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.938 0.769 1.057 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.256 0.295 0.974 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.531 -0.869 0.214 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.514 -1.577 -0.458 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.217 -1.083 -0.351 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.939 -1.614 -0.927 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.806 -2.824 -1.249 0.00 0.00 +0.418 C ATOM 18 F LIG 1 5.124 -3.160 -1.267 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.428 -2.711 -2.551 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.147 -3.908 -0.759 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.370 1.015 1.700 0.00 0.00 +0.117 C BRANCH 21 22 ATOM 22 N LIG 1 5.681 2.328 1.147 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 4.826 2.881 1.047 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 6.361 2.289 -0.147 0.00 0.00 +0.121 C ATOM 25 C LIG 1 6.471 3.700 -0.720 0.00 0.00 +0.150 C ATOM 26 O LIG 1 5.546 4.505 -0.760 0.00 0.00 -0.296 OA ATOM 27 C LIG 1 7.857 3.991 -1.236 0.00 0.00 +0.076 C ATOM 28 C LIG 1 8.495 2.607 -1.222 0.00 0.00 +0.009 C ATOM 29 C LIG 1 7.835 1.894 -0.048 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 30 ATOM 30 C LIG 1 -4.728 0.918 -0.557 0.00 0.00 -0.007 A ATOM 31 C LIG 1 -5.627 0.747 0.522 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -6.653 1.682 0.738 0.00 0.00 +0.031 A ATOM 33 C LIG 1 -6.776 2.803 -0.087 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -5.877 2.990 -1.139 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -4.864 2.054 -1.373 0.00 0.00 +0.010 A BRANCH 31 36 ATOM 36 C LIG 1 -5.529 -0.395 1.428 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -4.606 -0.547 2.434 0.00 0.00 -0.317 N ATOM 38 C LIG 1 -3.569 0.359 2.853 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -4.870 -1.749 3.014 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -5.895 -2.310 2.418 0.00 0.00 -0.138 NA ATOM 41 N LIG 1 -6.320 -1.452 1.430 0.00 0.00 -0.129 NA ENDBRANCH 31 36 BRANCH 33 42 ATOM 42 C LIG 1 -7.823 3.756 0.142 0.00 0.00 +0.099 C ATOM 43 N LIG 1 -8.665 4.533 0.327 0.00 0.00 -0.191 NA ENDBRANCH 33 42 ENDBRANCH 5 30 BRANCH 1 44 ATOM 44 N LIG 1 -3.296 -3.478 -2.239 0.00 0.00 -0.329 N ATOM 45 H LIG 1 -2.403 -3.965 -2.264 0.00 0.00 +0.147 HD BRANCH 44 47 ATOM 46 C LIG 1 -3.928 -4.709 -0.186 0.00 0.00 +0.024 C ATOM 47 C LIG 1 -4.339 -4.268 -1.583 0.00 0.00 +0.099 C ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 10