REMARK Name = BDB022673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.567 -0.823 3.408 0.00 0.00 -0.026 A ATOM 2 C LIG 1 0.713 -0.557 2.886 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.774 -0.164 3.717 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.541 -0.024 5.086 0.00 0.00 +0.061 A ATOM 5 C LIG 1 0.271 -0.272 5.601 0.00 0.00 +0.125 A ATOM 6 F LIG 1 0.055 -0.130 6.917 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.781 -0.664 4.781 0.00 0.00 +0.043 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.023 0.063 3.096 0.00 0.00 -0.285 N ATOM 9 H LIG 1 3.035 -0.064 2.092 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.212 0.423 3.702 0.00 0.00 +0.222 C ATOM 11 O LIG 1 4.377 0.608 4.905 0.00 0.00 -0.275 OA BRANCH 10 12 ATOM 12 C LIG 1 5.391 0.581 2.755 0.00 0.00 +0.094 C ATOM 13 C LIG 1 5.168 1.657 1.698 0.00 0.00 +0.120 C ATOM 14 N LIG 1 5.890 1.191 0.525 0.00 0.00 -0.297 N ATOM 15 C LIG 1 5.921 1.948 -0.619 0.00 0.00 +0.239 C ATOM 16 O LIG 1 5.282 2.989 -0.755 0.00 0.00 -0.271 OA ATOM 17 C LIG 1 6.481 -0.120 0.746 0.00 0.00 +0.109 C ATOM 18 C LIG 1 5.723 -0.674 1.943 0.00 0.00 +0.033 C BRANCH 15 19 ATOM 19 C LIG 1 6.716 1.441 -1.758 0.00 0.00 +0.064 C ATOM 20 C LIG 1 8.036 1.215 -1.667 0.00 0.00 -0.007 C BRANCH 20 21 ATOM 21 C LIG 1 8.880 0.747 -2.816 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 N LIG 1 9.277 -0.661 -2.665 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 9.816 -1.163 -3.933 0.00 0.00 +0.104 C ATOM 24 C LIG 1 10.275 -0.843 -1.607 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 15 19 ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -1.693 -1.246 2.493 0.00 0.00 +0.140 C BRANCH 25 26 ATOM 26 N LIG 1 -2.172 -0.095 1.762 0.00 0.00 -0.309 N ATOM 27 H LIG 1 -1.982 0.805 2.190 0.00 0.00 +0.149 HD BRANCH 26 31 ATOM 28 C LIG 1 -5.343 -2.409 -0.732 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -4.978 -1.117 -0.406 0.00 0.00 +0.166 A ATOM 30 N LIG 1 -3.882 -1.222 0.406 0.00 0.00 -0.183 N ATOM 31 C LIG 1 -3.275 -0.067 0.933 0.00 0.00 +0.221 A ATOM 32 N LIG 1 -3.789 1.093 0.620 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 -4.880 1.151 -0.224 0.00 0.00 +0.220 A ATOM 34 N LIG 1 -3.496 -2.499 0.638 0.00 0.00 -0.170 NA ATOM 35 N LIG 1 -5.472 0.102 -0.725 0.00 0.00 -0.195 NA ATOM 36 C LIG 1 -4.384 -3.211 -0.062 0.00 0.00 +0.141 A BRANCH 28 38 ATOM 37 C LIG 1 -5.987 -3.436 -2.921 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -6.484 -2.839 -1.602 0.00 0.00 +0.018 C ATOM 39 C LIG 1 -7.411 -3.822 -0.884 0.00 0.00 +0.012 C ENDBRANCH 28 38 BRANCH 33 40 ATOM 40 N LIG 1 -5.298 2.420 -0.497 0.00 0.00 -0.310 N ATOM 41 H LIG 1 -4.852 3.111 0.092 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 C LIG 1 -6.527 2.823 -1.148 0.00 0.00 +0.077 C ATOM 43 C LIG 1 -7.769 2.367 -0.390 0.00 0.00 +0.050 C ATOM 44 C LIG 1 -9.016 2.826 -1.133 0.00 0.00 +0.161 C ATOM 45 O LIG 1 -9.010 2.357 -2.479 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 -7.899 2.846 -3.228 0.00 0.00 +0.161 C ATOM 47 C LIG 1 -6.583 2.393 -2.612 0.00 0.00 +0.050 C ENDBRANCH 40 42 ENDBRANCH 33 40 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 11