REMARK Name = BDB043170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.052 0.046 1.309 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -0.401 1.449 1.331 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -1.052 2.492 1.221 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.955 1.526 1.572 0.00 0.00 -0.308 N ATOM 5 H LIG 1 1.090 2.333 2.165 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 1.834 1.668 0.389 0.00 0.00 +0.113 C ATOM 7 C LIG 1 3.144 0.856 0.504 0.00 0.00 +0.243 C ATOM 8 C LIG 1 3.811 0.790 -0.870 0.00 0.00 +0.338 C ATOM 9 O LIG 1 4.880 1.320 -1.144 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 3.066 0.017 -1.713 0.00 0.00 -0.458 OA ATOM 11 C LIG 1 3.779 -0.599 -2.797 0.00 0.00 +0.190 C ATOM 12 C LIG 1 2.911 -0.543 -4.066 0.00 0.00 +0.046 C ATOM 13 C LIG 1 1.556 -1.273 -4.066 0.00 0.00 +0.015 C ATOM 14 C LIG 1 0.474 -0.660 -3.172 0.00 0.00 +0.121 C ATOM 15 C LIG 1 0.355 -1.315 -1.815 0.00 0.00 +0.307 C ATOM 16 O LIG 1 0.781 -2.424 -1.529 0.00 0.00 -0.251 OA ATOM 17 O LIG 1 -0.341 -0.496 -0.971 0.00 0.00 -0.462 OA ATOM 18 C LIG 1 -0.400 -0.978 0.383 0.00 0.00 +0.263 C ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 -3.436 0.234 1.936 0.00 0.00 +0.219 C ATOM 20 N LIG 1 -2.467 0.241 0.950 0.00 0.00 -0.301 N ATOM 21 H LIG 1 -2.603 0.896 0.191 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -3.179 -0.019 3.108 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 -4.819 0.670 1.452 0.00 0.00 +0.100 C BRANCH 23 24 ATOM 24 C LIG 1 -5.289 0.021 0.146 0.00 0.00 +0.179 C BRANCH 24 25 ATOM 25 S LIG 1 -5.302 -1.771 0.064 0.00 0.00 -0.025 S ATOM 26 O LIG 1 -4.221 -2.299 0.872 0.00 0.00 -0.174 OA ATOM 27 O LIG 1 -6.669 -2.205 0.281 0.00 0.00 -0.174 OA BRANCH 25 29 ATOM 28 C LIG 1 -5.066 -3.707 -1.853 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -4.910 -2.184 -1.679 0.00 0.00 +0.079 C ATOM 30 C LIG 1 -3.464 -1.800 -2.021 0.00 0.00 +0.035 C ATOM 31 C LIG 1 -5.885 -1.470 -2.627 0.00 0.00 +0.035 C ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 -5.867 0.770 2.580 0.00 0.00 +0.049 C BRANCH 32 33 ATOM 33 C LIG 1 -6.628 -0.462 2.994 0.00 0.00 -0.047 A ATOM 34 C LIG 1 -6.001 -1.509 3.681 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -6.728 -2.630 4.089 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.093 -2.713 3.827 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.733 -1.675 3.155 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.006 -0.555 2.744 0.00 0.00 +0.003 A ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 7 39 ATOM 39 O LIG 1 2.869 -0.475 0.964 0.00 0.00 -0.379 OA ATOM 40 H LIG 1 3.630 -1.034 0.703 0.00 0.00 +0.211 HD ENDBRANCH 7 39 BRANCH 6 41 ATOM 41 C LIG 1 2.044 3.155 -0.008 0.00 0.00 +0.029 C BRANCH 41 42 ATOM 42 C LIG 1 3.151 3.959 0.713 0.00 0.00 -0.009 C ATOM 43 C LIG 1 3.242 5.363 0.081 0.00 0.00 +0.003 C ATOM 44 C LIG 1 4.310 6.227 0.747 0.00 0.00 +0.000 C ATOM 45 C LIG 1 4.082 6.334 2.249 0.00 0.00 +0.000 C ATOM 46 C LIG 1 4.000 4.957 2.894 0.00 0.00 +0.000 C ATOM 47 C LIG 1 2.943 4.075 2.230 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 6 41 BRANCH 11 48 ATOM 48 C LIG 1 4.155 -2.044 -2.376 0.00 0.00 +0.129 C BRANCH 48 49 ATOM 49 N LIG 1 4.934 -2.111 -1.116 0.00 0.00 -0.295 NA ATOM 50 C LIG 1 6.347 -1.695 -1.289 0.00 0.00 +0.112 C ATOM 51 C LIG 1 7.332 -2.871 -1.377 0.00 0.00 +0.175 C ATOM 52 O LIG 1 7.306 -3.712 -0.217 0.00 0.00 -0.377 OA ATOM 53 C LIG 1 6.020 -3.762 0.417 0.00 0.00 +0.175 C ATOM 54 C LIG 1 4.867 -3.485 -0.556 0.00 0.00 +0.112 C ENDBRANCH 48 49 ENDBRANCH 11 48 TORSDOF 12