REMARK Name = BDB041681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.830 -0.258 0.089 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.160 -0.339 0.864 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.231 0.753 0.582 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.330 0.630 1.146 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.997 1.798 -0.322 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.807 1.767 -1.051 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.316 2.654 -2.012 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.421 2.013 -2.821 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.054 0.949 -2.107 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.855 0.779 -0.964 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.575 -0.377 1.854 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.472 -0.700 1.049 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.651 0.142 0.977 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.649 1.321 1.744 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.447 1.653 2.541 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.556 0.814 2.590 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.782 -1.276 1.889 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.876 -1.619 0.667 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.666 -0.988 0.785 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.441 -0.217 0.171 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.299 -2.446 1.466 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.134 -1.027 -1.703 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.697 -1.159 -0.488 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 7.177 -0.985 -0.234 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.555 0.444 -0.146 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 7.164 1.009 1.151 0.00 0.00 +0.105 C BRANCH 25 27 ATOM 27 C LIG 1 8.993 0.748 -0.369 0.00 0.00 +0.108 C ATOM 28 C LIG 1 9.983 -0.275 0.202 0.00 0.00 +0.181 C ATOM 29 O LIG 1 10.206 -0.852 -1.113 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.491 0.253 -1.734 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -2.461 4.063 -2.127 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -2.787 4.848 -1.012 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -2.892 6.235 -1.140 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.652 6.845 -2.370 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.295 6.072 -3.475 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.190 4.685 -3.355 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.887 -1.613 0.650 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -4.897 -1.530 0.734 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.341 -2.818 1.038 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -2.183 -2.940 1.418 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.252 -3.996 1.004 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -5.352 -4.059 0.137 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -6.195 -5.186 0.133 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -5.904 -6.256 0.994 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -4.801 -6.202 1.847 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -3.976 -5.076 1.850 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -7.371 -5.258 -0.811 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -7.039 -5.806 -2.010 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -8.402 -6.003 -0.327 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -7.896 -4.034 -1.093 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -5.177 2.578 -0.720 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.011 1.855 -1.773 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 12