REMARK Name = BDB050862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.238 -0.408 0.334 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.332 -0.719 -0.918 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.635 -1.202 -0.078 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.087 -0.137 -0.924 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.665 0.558 -1.848 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.335 -0.508 -1.967 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.745 -1.847 -2.629 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.617 -2.841 -1.830 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.871 -3.478 -0.642 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.403 -4.855 -0.232 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.881 -5.007 -0.552 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.141 -4.869 -2.051 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.151 -3.941 -2.763 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.543 0.319 -1.435 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.970 -0.189 -0.164 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.234 -0.038 0.468 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.221 1.835 -1.340 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.971 2.309 -2.666 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.950 3.280 -2.661 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.384 2.637 -0.716 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -4.164 3.586 1.318 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.985 3.911 0.066 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -4.266 4.956 -0.785 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.126 0.037 0.045 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.258 0.597 -0.797 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.184 -0.338 0.825 0.00 0.00 +0.219 C ATOM 27 O LIG 1 2.075 -1.032 1.829 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.503 0.188 0.395 0.00 0.00 +0.104 C ATOM 29 C LIG 1 4.510 0.511 1.499 0.00 0.00 +0.147 C ATOM 30 C LIG 1 4.766 -0.631 0.541 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 5.812 -0.764 -0.539 0.00 0.00 -0.005 C ATOM 32 C LIG 1 7.192 -1.056 0.066 0.00 0.00 +0.004 C ATOM 33 C LIG 1 8.218 -1.462 -0.994 0.00 0.00 +0.000 C ATOM 34 C LIG 1 8.042 -0.749 -2.334 0.00 0.00 +0.000 C ATOM 35 C LIG 1 7.256 0.546 -2.207 0.00 0.00 +0.000 C ATOM 36 C LIG 1 5.856 0.313 -1.634 0.00 0.00 +0.004 C ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 S LIG 1 5.196 2.170 1.310 0.00 0.00 -0.025 S ATOM 38 O LIG 1 6.579 2.045 0.902 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 4.242 2.931 0.524 0.00 0.00 -0.174 OA BRANCH 37 40 ATOM 40 C LIG 1 5.171 2.835 2.979 0.00 0.00 +0.125 C ATOM 41 C LIG 1 6.134 2.089 3.896 0.00 0.00 +0.031 C ATOM 42 C LIG 1 5.503 4.324 2.958 0.00 0.00 +0.031 C ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 -0.824 0.332 1.547 0.00 0.00 +0.087 C BRANCH 43 44 ATOM 44 C LIG 1 -1.800 -0.504 2.313 0.00 0.00 +0.051 A ATOM 45 N LIG 1 -3.135 -0.499 1.931 0.00 0.00 -0.252 NA ATOM 46 C LIG 1 -3.826 -1.272 2.748 0.00 0.00 +0.156 A ATOM 47 S LIG 1 -2.932 -2.066 3.975 0.00 0.00 -0.084 S ATOM 48 C LIG 1 -1.507 -1.313 3.397 0.00 0.00 +0.070 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17