REMARK Name = BDB052888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.409 -0.766 -0.310 0.00 0.00 +0.105 C ATOM 2 N LIG 1 0.122 -1.400 -0.695 0.00 0.00 -0.265 N ATOM 3 C LIG 1 0.041 -2.807 -0.639 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.954 -3.483 -0.899 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.289 -3.518 -0.099 0.00 0.00 +0.178 C ATOM 6 N LIG 1 2.572 -3.016 -0.616 0.00 0.00 -0.306 NA ATOM 7 H LIG 1 2.815 -3.539 -1.460 0.00 0.00 +0.122 HD ATOM 8 C LIG 1 2.558 -1.587 -0.936 0.00 0.00 +0.105 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.984 -0.563 -1.090 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -1.025 0.799 -0.752 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -2.094 1.619 -1.142 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -3.154 1.108 -1.885 0.00 0.00 +0.121 A ATOM 13 C LIG 1 -3.135 -0.238 -2.226 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -2.063 -1.058 -1.835 0.00 0.00 +0.027 A BRANCH 12 15 ATOM 15 O LIG 1 -4.124 2.017 -2.196 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.225 1.598 -3.001 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -6.343 0.992 -2.159 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -6.936 2.008 -1.183 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -7.886 1.406 -0.306 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -9.144 1.134 -0.921 0.00 0.00 +0.198 C BRANCH 20 21 ATOM 21 C LIG 1 -10.073 0.576 0.122 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -10.168 -0.801 0.360 0.00 0.00 +0.125 A ATOM 23 C LIG 1 -11.058 -1.307 1.310 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -11.832 -0.434 2.071 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -11.723 0.941 1.873 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -10.849 1.443 0.907 0.00 0.00 +0.009 A BRANCH 22 27 ATOM 27 O LIG 1 -9.435 -1.681 -0.395 0.00 0.00 -0.495 OA ATOM 28 C LIG 1 -8.275 -2.094 0.332 0.00 0.00 +0.277 C ENDBRANCH 22 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 2 9 BRANCH 1 29 ATOM 29 C LIG 1 1.530 -0.590 1.220 0.00 0.00 +0.098 C BRANCH 29 30 ATOM 30 S LIG 1 2.506 0.882 1.699 0.00 0.00 -0.124 S BRANCH 30 36 ATOM 31 N LIG 1 7.343 1.406 0.689 0.00 0.00 -0.290 N ATOM 32 C LIG 1 6.481 0.236 0.881 0.00 0.00 +0.133 C ATOM 33 C LIG 1 6.884 -0.641 2.122 0.00 0.00 +0.166 C ATOM 34 C LIG 1 5.721 -1.172 2.916 0.00 0.00 +0.007 C ATOM 35 C LIG 1 4.460 -0.753 2.735 0.00 0.00 +0.013 C ATOM 36 C LIG 1 4.119 0.252 1.750 0.00 0.00 +0.006 C ATOM 37 O LIG 1 7.752 0.008 3.065 0.00 0.00 -0.361 OA ATOM 38 C LIG 1 7.549 1.415 3.126 0.00 0.00 +0.256 C ATOM 39 C LIG 1 5.048 0.727 0.904 0.00 0.00 +0.013 C ATOM 40 C LIG 1 7.830 2.097 1.790 0.00 0.00 +0.242 C ATOM 41 O LIG 1 8.435 3.164 1.712 0.00 0.00 -0.273 OA BRANCH 31 42 ATOM 42 C LIG 1 7.624 1.885 -0.659 0.00 0.00 +0.111 C BRANCH 42 43 ATOM 43 C LIG 1 9.054 1.599 -1.130 0.00 0.00 +0.047 C BRANCH 43 44 ATOM 44 C LIG 1 9.303 0.138 -1.502 0.00 0.00 +0.161 C BRANCH 44 46 ATOM 45 C LIG 1 10.242 -0.739 0.498 0.00 0.00 +0.193 C ATOM 46 O LIG 1 9.150 -0.771 -0.414 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 16