REMARK Name = BDB041852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.695 -1.520 -0.047 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.625 -0.303 -0.191 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.753 -0.576 -1.221 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.082 0.274 -2.060 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.454 -1.789 -1.084 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.782 -2.845 -0.447 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.153 -4.181 -0.324 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.438 -4.771 0.666 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -2.362 -3.989 0.821 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -1.232 -4.497 1.636 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -2.526 -2.754 0.138 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.597 -1.626 1.896 0.00 0.00 -0.030 A ATOM 13 C LIG 1 0.646 -1.698 0.867 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -0.708 -1.407 1.102 0.00 0.00 -0.037 A ATOM 15 C LIG 1 -1.087 -1.019 2.398 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -0.145 -0.923 3.425 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.190 -1.229 3.174 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 3.035 -1.973 1.613 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 3.945 -0.249 0.111 0.00 0.00 +0.241 C ATOM 20 N LIG 1 3.842 -0.793 1.368 0.00 0.00 -0.307 N ATOM 21 H LIG 1 4.129 -0.274 2.181 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.400 -0.750 -0.872 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 4.657 1.672 -1.166 0.00 0.00 +0.019 C ATOM 24 C LIG 1 4.774 1.004 -0.001 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 5.728 1.359 1.120 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 6.639 2.494 0.897 0.00 0.00 -0.290 NA ATOM 27 C LIG 1 6.011 3.839 1.066 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.024 4.876 0.530 0.00 0.00 +0.179 C ATOM 29 O LIG 1 8.077 4.890 1.542 0.00 0.00 -0.374 OA ATOM 30 C LIG 1 7.631 3.915 2.522 0.00 0.00 +0.134 C ATOM 31 C LIG 1 6.131 4.123 2.550 0.00 0.00 +0.054 C ATOM 32 C LIG 1 7.756 2.519 1.897 0.00 0.00 +0.116 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 33 ATOM 33 C LIG 1 -4.941 -5.015 -1.167 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -5.098 -4.730 -2.532 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -5.831 -5.597 -3.348 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -6.399 -6.753 -2.807 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.218 -7.057 -1.454 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -5.481 -6.199 -0.637 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -1.901 0.913 -0.586 0.00 0.00 -0.299 N ATOM 40 H LIG 1 -1.628 0.963 -1.562 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -2.168 2.111 0.051 0.00 0.00 +0.245 C ATOM 42 O LIG 1 -2.797 2.197 1.101 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 -1.675 3.347 -0.621 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -0.535 3.345 -1.438 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -0.129 4.525 -2.090 0.00 0.00 +0.056 A ATOM 46 C LIG 1 -0.863 5.710 -1.892 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -1.973 5.724 -1.051 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -2.374 4.548 -0.411 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 1.095 4.522 -2.975 0.00 0.00 +0.417 C ATOM 50 F LIG 1 1.019 5.433 -3.986 0.00 0.00 -0.166 F ATOM 51 F LIG 1 2.233 4.816 -2.290 0.00 0.00 -0.166 F ATOM 52 F LIG 1 1.318 3.320 -3.579 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -5.859 -1.785 -1.498 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -6.715 -0.880 -0.612 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11