REMARK Name = BDB047215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.012 -0.674 0.412 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.126 0.625 0.738 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.266 0.473 2.020 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -0.659 -0.718 2.874 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.587 -1.990 2.060 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -1.542 -1.996 0.950 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -2.133 -3.253 0.756 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -1.558 -4.309 1.015 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.313 1.128 -0.520 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.954 0.636 -0.834 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.445 -0.706 -0.517 0.00 0.00 +0.111 C ATOM 12 C LIG 1 2.289 -1.292 -1.645 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.511 -0.412 -1.944 0.00 0.00 +0.176 C ATOM 14 C LIG 1 3.204 1.079 -1.747 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.716 1.374 -1.843 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.793 2.009 -1.249 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 4.547 -0.818 -1.037 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 5.854 -0.579 -1.353 0.00 0.00 +0.122 A ATOM 19 C LIG 1 6.767 -1.036 -0.397 0.00 0.00 +0.064 A ATOM 20 C LIG 1 8.142 -0.856 -0.579 0.00 0.00 +0.055 A ATOM 21 C LIG 1 8.610 -0.214 -1.727 0.00 0.00 +0.019 A ATOM 22 C LIG 1 7.704 0.243 -2.684 0.00 0.00 +0.005 A ATOM 23 C LIG 1 6.329 0.060 -2.498 0.00 0.00 +0.046 A BRANCH 20 24 ATOM 24 C LIG 1 9.066 -1.328 0.410 0.00 0.00 +0.099 C ATOM 25 N LIG 1 9.817 -1.710 1.210 0.00 0.00 -0.191 NA ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 26 ATOM 26 C LIG 1 -3.519 -3.380 0.294 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -4.627 -3.054 1.086 0.00 0.00 +0.070 A ATOM 28 C LIG 1 -5.905 -3.242 0.533 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -6.019 -3.789 -0.736 0.00 0.00 +0.111 A ATOM 30 N LIG 1 -4.961 -4.171 -1.480 0.00 0.00 -0.262 NA ATOM 31 C LIG 1 -3.735 -3.982 -0.939 0.00 0.00 +0.124 A BRANCH 27 32 ATOM 32 C LIG 1 -4.498 -2.545 2.494 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -3.419 -3.019 3.171 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -4.416 -1.188 2.549 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -5.578 -2.869 3.265 0.00 0.00 -0.166 F ENDBRANCH 27 32 ENDBRANCH 7 26 BRANCH 1 36 ATOM 36 C LIG 1 -2.561 -0.684 -1.048 0.00 0.00 +0.027 C BRANCH 36 38 ATOM 37 C LIG 1 -2.427 -1.440 -3.448 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -1.687 -1.341 -2.119 0.00 0.00 -0.001 C ENDBRANCH 36 38 ENDBRANCH 1 36 BRANCH 2 39 ATOM 39 O LIG 1 -2.184 1.596 1.048 0.00 0.00 -0.475 OA BRANCH 39 40 ATOM 40 C LIG 1 -1.979 2.899 1.393 0.00 0.00 +0.122 A ATOM 41 C LIG 1 -0.771 3.594 1.384 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -0.721 4.936 1.786 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -1.881 5.604 2.202 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -3.094 4.902 2.208 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -3.138 3.565 1.802 0.00 0.00 +0.046 A BRANCH 43 46 ATOM 46 C LIG 1 -1.841 7.045 2.648 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -0.615 7.623 2.515 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.181 7.190 3.959 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -2.703 7.835 1.950 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11