REMARK Name = BDB047209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.930 -0.649 -0.147 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.471 -0.347 0.440 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.197 -1.548 1.411 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -0.186 -2.920 0.728 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.153 -3.015 -0.445 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.274 -2.104 -0.259 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.528 -2.686 -0.055 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -3.753 -3.889 -0.169 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.744 -0.364 -0.548 0.00 0.00 +0.261 C ATOM 10 N LIG 1 2.019 0.031 -0.128 0.00 0.00 -0.298 N ATOM 11 C LIG 1 3.094 -0.065 -1.120 0.00 0.00 +0.111 C ATOM 12 C LIG 1 4.439 0.433 -0.609 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.793 -0.237 0.721 0.00 0.00 +0.178 C ATOM 14 C LIG 1 3.622 -0.193 1.720 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.409 0.558 1.181 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.611 -0.798 -1.696 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.893 0.450 1.337 0.00 0.00 -0.472 OA BRANCH 17 18 ATOM 18 C LIG 1 7.115 -0.141 1.109 0.00 0.00 +0.234 A ATOM 19 N LIG 1 7.335 -0.808 -0.043 0.00 0.00 -0.219 NA ATOM 20 C LIG 1 8.576 -1.336 -0.171 0.00 0.00 +0.134 A ATOM 21 C LIG 1 9.551 -1.208 0.802 0.00 0.00 +0.130 A ATOM 22 N LIG 1 9.344 -0.514 1.946 0.00 0.00 -0.256 NA ATOM 23 C LIG 1 8.105 0.029 2.068 0.00 0.00 +0.177 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 24 ATOM 24 C LIG 1 -4.678 -1.869 0.364 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -5.827 -1.752 -0.427 0.00 0.00 +0.070 A ATOM 26 C LIG 1 -6.914 -1.029 0.091 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -6.810 -0.471 1.357 0.00 0.00 +0.111 A ATOM 28 N LIG 1 -5.719 -0.598 2.142 0.00 0.00 -0.262 NA ATOM 29 C LIG 1 -4.688 -1.319 1.639 0.00 0.00 +0.124 A BRANCH 25 30 ATOM 30 C LIG 1 -5.931 -2.417 -1.773 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -4.802 -2.314 -2.524 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -6.918 -1.863 -2.541 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -6.237 -3.739 -1.696 0.00 0.00 -0.166 F ENDBRANCH 25 30 ENDBRANCH 7 24 BRANCH 1 34 ATOM 34 C LIG 1 -2.552 0.226 -1.273 0.00 0.00 +0.027 C BRANCH 34 36 ATOM 35 C LIG 1 -1.996 -0.860 -3.523 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -1.897 0.370 -2.642 0.00 0.00 -0.001 C ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 2 37 ATOM 37 O LIG 1 -0.558 0.780 1.334 0.00 0.00 -0.475 OA BRANCH 37 38 ATOM 38 C LIG 1 -0.786 2.048 0.888 0.00 0.00 +0.122 A ATOM 39 C LIG 1 -1.550 2.833 1.754 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -1.872 4.154 1.430 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -1.417 4.721 0.234 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -0.625 3.937 -0.618 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -0.301 2.613 -0.286 0.00 0.00 +0.046 A BRANCH 41 44 ATOM 44 C LIG 1 -1.809 6.126 -0.146 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -1.999 6.936 0.932 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.973 6.160 -0.853 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -0.885 6.755 -0.921 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10