REMARK Name = BDB050840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.826 0.382 -0.625 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -0.345 0.912 -1.947 0.00 0.00 -0.281 N ATOM 3 C LIG 1 -1.097 1.742 -2.785 0.00 0.00 +0.217 C ATOM 4 O LIG 1 -0.877 1.848 -3.991 0.00 0.00 -0.276 OA ATOM 5 C LIG 1 -2.180 2.557 -2.123 0.00 0.00 +0.096 C ATOM 6 C LIG 1 -3.147 3.305 -3.030 0.00 0.00 +0.009 C ATOM 7 C LIG 1 -3.994 4.346 -2.270 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -4.314 4.041 -0.797 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -5.186 2.801 -0.577 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -5.014 2.189 0.827 0.00 0.00 +0.022 C ATOM 11 C LIG 1 -3.944 1.066 0.964 0.00 0.00 +0.070 C ATOM 12 C LIG 1 -4.299 -0.114 0.083 0.00 0.00 +0.028 C ATOM 13 N LIG 1 -2.589 1.631 0.906 0.00 0.00 -0.311 N ATOM 14 H LIG 1 -2.493 2.410 1.549 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -1.343 1.417 0.420 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -0.540 2.289 0.810 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 18 ATOM 17 C LIG 1 -1.202 -2.021 0.291 0.00 0.00 +0.131 A ATOM 18 C LIG 1 -1.394 -1.029 -0.688 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -2.111 -1.673 -1.777 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -2.346 -2.998 -1.405 0.00 0.00 +0.049 A ATOM 21 C LIG 1 -3.030 -3.921 -2.209 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -3.489 -3.483 -3.450 0.00 0.00 +0.043 A ATOM 23 C LIG 1 -3.274 -2.179 -3.869 0.00 0.00 +0.021 A ATOM 24 CL LIG 1 -4.334 -4.580 -4.472 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -2.592 -1.273 -3.045 0.00 0.00 +0.012 A ATOM 26 N LIG 1 -1.791 -3.175 -0.169 0.00 0.00 -0.349 N ATOM 27 H LIG 1 -1.795 -4.045 0.350 0.00 0.00 +0.166 HD BRANCH 17 28 ATOM 28 C LIG 1 -0.533 -2.049 1.578 0.00 0.00 +0.356 C ATOM 29 O LIG 1 -0.383 -3.067 2.240 0.00 0.00 -0.243 OA BRANCH 28 30 ATOM 30 O LIG 1 -0.117 -0.814 1.944 0.00 0.00 -0.460 OA BRANCH 30 32 ATOM 31 C LIG 1 1.092 0.653 3.391 0.00 0.00 +0.048 C ATOM 32 C LIG 1 0.624 -0.770 3.167 0.00 0.00 +0.229 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 17 28 ENDBRANCH 1 18 BRANCH 2 33 ATOM 33 C LIG 1 0.785 0.226 -2.594 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 1.961 -0.050 -1.685 0.00 0.00 -0.030 A ATOM 35 C LIG 1 2.350 -1.365 -1.397 0.00 0.00 +0.009 A ATOM 36 C LIG 1 3.398 -1.621 -0.505 0.00 0.00 +0.046 A ATOM 37 C LIG 1 4.072 -0.564 0.106 0.00 0.00 +0.121 A ATOM 38 C LIG 1 3.703 0.748 -0.199 0.00 0.00 +0.046 A ATOM 39 C LIG 1 2.659 1.007 -1.088 0.00 0.00 +0.009 A BRANCH 37 40 ATOM 40 O LIG 1 5.091 -0.674 1.010 0.00 0.00 -0.487 OA BRANCH 40 41 ATOM 41 C LIG 1 5.452 -1.989 1.426 0.00 0.00 +0.264 C BRANCH 41 42 ATOM 42 C LIG 1 6.548 -1.880 2.461 0.00 0.00 -0.009 A ATOM 43 C LIG 1 7.726 -1.171 2.174 0.00 0.00 +0.028 A ATOM 44 C LIG 1 8.752 -1.072 3.121 0.00 0.00 +0.060 A ATOM 45 CL LIG 1 10.165 -0.177 2.687 0.00 0.00 -0.082 Cl ATOM 46 C LIG 1 8.609 -1.691 4.367 0.00 0.00 +0.059 A ATOM 47 CL LIG 1 9.830 -1.615 5.587 0.00 0.00 -0.082 Cl ATOM 48 C LIG 1 7.443 -2.405 4.657 0.00 0.00 +0.022 A ATOM 49 C LIG 1 6.420 -2.501 3.709 0.00 0.00 +0.008 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9