REMARK Name = BDB020888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.802 1.346 -0.258 0.00 0.00 +0.112 C ATOM 2 C LIG 1 1.313 0.075 0.469 0.00 0.00 +0.089 C ATOM 3 C LIG 1 0.366 -1.119 0.294 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -1.084 -0.693 0.479 0.00 0.00 +0.109 C ATOM 5 N LIG 1 -1.477 0.361 -0.452 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -2.790 0.671 -0.798 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -3.036 1.531 -1.653 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -0.392 1.042 -1.170 0.00 0.00 +0.122 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 2.669 -0.350 0.122 0.00 0.00 -0.296 N ATOM 10 H LIG 1 2.804 -0.652 -0.832 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.769 0.196 0.735 0.00 0.00 +0.302 C ATOM 12 N LIG 1 4.990 -0.282 0.301 0.00 0.00 -0.286 N ATOM 13 C LIG 1 5.160 -1.389 -0.649 0.00 0.00 +0.110 C ATOM 14 C LIG 1 6.619 -1.647 -1.031 0.00 0.00 +0.026 C ATOM 15 C LIG 1 7.491 -1.830 0.195 0.00 0.00 -0.026 C ATOM 16 C LIG 1 8.958 -2.141 -0.032 0.00 0.00 +0.007 C ATOM 17 C LIG 1 8.047 -3.209 0.493 0.00 0.00 +0.007 C ATOM 18 C LIG 1 7.113 -0.956 1.380 0.00 0.00 +0.026 C ATOM 19 C LIG 1 6.207 0.203 0.959 0.00 0.00 +0.110 C ATOM 20 O LIG 1 3.649 1.055 1.607 0.00 0.00 -0.253 OA ENDBRANCH 2 9 BRANCH 1 22 ATOM 21 O LIG 1 2.027 1.885 -2.270 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 1.864 2.073 -1.067 0.00 0.00 +0.220 C ATOM 23 N LIG 1 2.652 2.924 -0.326 0.00 0.00 -0.310 N ATOM 24 H LIG 1 2.746 2.698 0.663 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 3.799 3.557 -0.937 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 4.355 4.571 0.010 0.00 0.00 +0.007 A ATOM 27 S LIG 1 4.264 6.242 -0.362 0.00 0.00 -0.100 S ATOM 28 C LIG 1 5.053 6.675 1.092 0.00 0.00 +0.045 A ATOM 29 C LIG 1 5.386 5.574 1.848 0.00 0.00 +0.008 A ATOM 30 C LIG 1 4.987 4.359 1.222 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 1 22 BRANCH 6 31 ATOM 31 C LIG 1 -3.988 -0.034 -0.113 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -4.066 -1.488 -0.413 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -4.816 -1.879 0.156 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.355 -1.777 -1.831 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -5.172 -3.076 -1.930 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -5.599 -3.374 -3.371 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -4.635 -2.821 -4.420 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -3.205 -2.791 -3.903 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -3.059 -1.911 -2.656 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -4.020 0.230 1.407 0.00 0.00 +0.031 C BRANCH 40 41 ATOM 41 C LIG 1 -5.425 0.130 2.040 0.00 0.00 -0.007 C ATOM 42 C LIG 1 -5.339 0.207 3.571 0.00 0.00 +0.019 C ATOM 43 C LIG 1 -6.724 0.059 4.210 0.00 0.00 +0.081 C ATOM 44 N LIG 1 -7.817 0.692 3.465 0.00 0.00 -0.316 NA ATOM 45 H LIG 1 -8.290 -0.013 2.900 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 -7.337 1.755 2.589 0.00 0.00 +0.081 C ATOM 47 C LIG 1 -6.387 1.216 1.514 0.00 0.00 +0.019 C ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 6 31 TORSDOF 9