REMARK Name = BDB012002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.310 1.245 1.730 0.00 0.00 +0.251 C ATOM 2 N LIG 1 1.231 1.625 0.909 0.00 0.00 -0.263 N ATOM 3 C LIG 1 1.185 1.388 -0.501 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -0.020 1.017 -1.150 0.00 0.00 +0.058 A ATOM 5 C LIG 1 0.027 0.720 -2.522 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.219 0.804 -3.245 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.391 1.189 -2.610 0.00 0.00 +0.002 A ATOM 8 N LIG 1 -1.263 0.898 -0.442 0.00 0.00 -0.264 N ATOM 9 C LIG 1 -1.706 1.881 0.448 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.769 1.780 1.072 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 -0.814 3.118 0.618 0.00 0.00 +0.177 C ATOM 12 C LIG 1 2.374 1.481 -1.248 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.399 2.705 1.439 0.00 0.00 +0.145 C ATOM 14 O LIG 1 2.598 1.845 2.767 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 15 C LIG 1 4.662 -2.249 0.858 0.00 0.00 +0.017 A ATOM 16 C LIG 1 3.287 -2.255 0.599 0.00 0.00 +0.012 A ATOM 17 C LIG 1 2.515 -1.123 0.879 0.00 0.00 +0.014 A ATOM 18 C LIG 1 3.108 0.029 1.403 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.479 0.030 1.685 0.00 0.00 +0.014 A ATOM 20 C LIG 1 5.252 -1.101 1.406 0.00 0.00 +0.012 A BRANCH 15 22 ATOM 21 C LIG 1 4.895 -4.690 0.043 0.00 0.00 +0.091 C ATOM 22 C LIG 1 5.529 -3.432 0.576 0.00 0.00 +0.160 C ATOM 23 O LIG 1 6.740 -3.365 0.776 0.00 0.00 -0.292 OA ENDBRANCH 15 22 ENDBRANCH 1 18 BRANCH 11 24 ATOM 24 N LIG 1 -1.577 4.163 1.298 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -1.978 3.934 2.209 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.416 4.989 0.574 0.00 0.00 +0.230 C ATOM 27 O LIG 1 -2.359 5.122 -0.644 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.418 5.755 1.458 0.00 0.00 +0.135 C ATOM 29 C LIG 1 -2.781 7.033 1.982 0.00 0.00 +0.033 C BRANCH 28 30 ATOM 30 N LIG 1 -3.822 4.895 2.598 0.00 0.00 -0.320 NA ATOM 31 H LIG 1 -4.289 4.065 2.221 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 -4.533 5.387 3.140 0.00 0.00 +0.119 HD ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 11 24 BRANCH 8 33 ATOM 33 C LIG 1 -2.218 -0.166 -0.796 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -1.661 -1.582 -0.723 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -1.233 -2.159 0.512 0.00 0.00 -0.010 A ATOM 36 C LIG 1 -0.663 -3.461 0.504 0.00 0.00 -0.017 A ATOM 37 C LIG 1 -0.208 -4.046 1.697 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -0.310 -3.371 2.911 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -0.881 -2.108 2.947 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -0.545 -4.169 -0.698 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -1.004 -3.624 -1.891 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -1.341 -1.516 1.768 0.00 0.00 +0.009 A ATOM 43 C LIG 1 -1.586 -2.358 -1.895 0.00 0.00 +0.126 A BRANCH 43 44 ATOM 44 O LIG 1 -2.035 -1.842 -3.083 0.00 0.00 -0.483 OA BRANCH 44 45 ATOM 45 C LIG 1 -3.218 -2.514 -3.556 0.00 0.00 +0.342 C BRANCH 45 46 ATOM 46 C LIG 1 -3.029 -3.030 -4.974 0.00 0.00 +0.424 C ATOM 47 F LIG 1 -2.059 -3.969 -5.037 0.00 0.00 -0.167 F ATOM 48 F LIG 1 -2.705 -2.036 -5.830 0.00 0.00 -0.167 F ATOM 49 F LIG 1 -4.171 -3.599 -5.426 0.00 0.00 -0.167 F ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 10