REMARK Name = BDB047200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.915 -0.759 1.301 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.711 0.806 1.399 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -2.649 1.354 2.528 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -3.904 0.514 2.795 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -4.384 -0.240 1.572 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.348 -1.067 0.958 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.793 -2.002 0.024 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.975 -2.265 -0.179 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.197 1.080 1.708 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.784 0.926 0.727 0.00 0.00 -0.298 N ATOM 11 C LIG 1 0.580 0.575 -0.682 0.00 0.00 +0.111 C ATOM 12 C LIG 1 1.701 -0.325 -1.178 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.067 0.374 -1.101 0.00 0.00 +0.178 C ATOM 14 C LIG 1 3.083 1.495 -0.053 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.173 1.176 1.128 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.136 1.407 2.854 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 4.025 -0.630 -0.753 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 5.280 -0.565 -1.279 0.00 0.00 +0.215 A ATOM 19 N LIG 1 5.948 -1.739 -1.173 0.00 0.00 -0.220 NA ATOM 20 C LIG 1 7.220 -1.794 -1.639 0.00 0.00 +0.133 A ATOM 21 C LIG 1 7.872 -0.716 -2.213 0.00 0.00 +0.070 A ATOM 22 C LIG 1 7.175 0.491 -2.309 0.00 0.00 +0.025 A ATOM 23 C LIG 1 5.863 0.571 -1.831 0.00 0.00 +0.068 A BRANCH 21 24 ATOM 24 C LIG 1 9.213 -0.847 -2.689 0.00 0.00 +0.101 C ATOM 25 N LIG 1 10.302 -0.945 -3.082 0.00 0.00 -0.191 NA ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 26 ATOM 26 C LIG 1 -2.824 -2.712 -0.816 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -2.604 -4.086 -0.700 0.00 0.00 +0.070 A ATOM 28 C LIG 1 -1.694 -4.680 -1.589 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -1.057 -3.885 -2.531 0.00 0.00 +0.111 A ATOM 30 N LIG 1 -1.279 -2.558 -2.666 0.00 0.00 -0.262 NA ATOM 31 C LIG 1 -2.184 -2.007 -1.825 0.00 0.00 +0.124 A BRANCH 27 32 ATOM 32 C LIG 1 -3.330 -4.909 0.326 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -2.730 -6.119 0.531 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -3.373 -4.326 1.554 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -4.611 -5.197 -0.022 0.00 0.00 -0.166 F ENDBRANCH 27 32 ENDBRANCH 7 26 BRANCH 1 36 ATOM 36 C LIG 1 -1.497 -1.571 2.561 0.00 0.00 +0.027 C BRANCH 36 38 ATOM 37 C LIG 1 0.181 -3.218 1.538 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -0.065 -2.123 2.563 0.00 0.00 -0.001 C ENDBRANCH 36 38 ENDBRANCH 1 36 BRANCH 2 39 ATOM 39 O LIG 1 -2.155 1.335 0.130 0.00 0.00 -0.475 OA BRANCH 39 40 ATOM 40 C LIG 1 -2.014 2.645 -0.222 0.00 0.00 +0.122 A ATOM 41 C LIG 1 -2.495 2.942 -1.502 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -2.411 4.237 -2.019 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -1.845 5.268 -1.258 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -1.358 4.966 0.021 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -1.444 3.666 0.535 0.00 0.00 +0.046 A BRANCH 43 46 ATOM 46 C LIG 1 -1.725 6.664 -1.818 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -1.791 7.633 -0.860 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.700 6.965 -2.722 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -0.540 6.858 -2.465 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11