REMARK Name = BDB037694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.363 0.948 1.730 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.330 0.362 0.898 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.068 -0.705 0.054 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.304 -1.068 -0.547 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.273 -0.265 -0.082 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.301 -1.290 -0.106 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.301 -0.140 0.173 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.662 0.651 0.705 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.977 0.553 1.517 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.887 0.805 2.318 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.532 -2.163 -1.523 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.828 -2.481 -1.913 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -5.068 -1.926 -1.457 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -6.179 -2.853 -1.879 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.539 -4.015 -2.596 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.921 -2.592 -0.420 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.076 -3.580 -2.860 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.586 -2.810 -1.979 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.911 -3.133 -4.259 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.816 -2.793 -5.366 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.485 1.808 1.043 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.843 3.175 0.760 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -3.418 4.247 1.676 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.810 4.023 1.855 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.101 2.874 2.651 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.146 1.706 2.417 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.709 -0.540 0.189 0.00 0.00 -0.303 N ATOM 28 H LIG 1 3.210 -0.346 1.051 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.408 -0.755 -0.974 0.00 0.00 +0.218 C ATOM 30 O LIG 1 2.865 -0.767 -2.075 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 4.900 -0.986 -0.777 0.00 0.00 +0.131 C BRANCH 31 32 ATOM 32 C LIG 1 5.688 0.099 -1.431 0.00 0.00 -0.032 C ATOM 33 C LIG 1 5.934 1.404 -0.808 0.00 0.00 -0.015 A ATOM 34 C LIG 1 6.714 2.183 -1.677 0.00 0.00 -0.036 A ATOM 35 C LIG 1 7.104 3.475 -1.354 0.00 0.00 +0.007 A ATOM 36 C LIG 1 6.698 3.991 -0.124 0.00 0.00 +0.038 A ATOM 37 C LIG 1 5.921 3.213 0.742 0.00 0.00 +0.124 A ATOM 38 F LIG 1 5.544 3.731 1.919 0.00 0.00 -0.205 F ATOM 39 C LIG 1 7.014 1.409 -2.922 0.00 0.00 +0.066 C ATOM 40 C LIG 1 5.531 1.915 0.414 0.00 0.00 +0.046 A ATOM 41 C LIG 1 6.308 0.102 -2.631 0.00 0.00 -0.064 C ATOM 42 C LIG 1 6.342 -0.979 -3.657 0.00 0.00 +0.039 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 43 ATOM 43 C LIG 1 0.628 -2.530 0.718 0.00 0.00 -0.001 C ATOM 44 C LIG 1 0.283 -2.667 2.183 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -0.408 -3.536 1.169 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 -0.871 0.726 4.142 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -0.621 1.667 2.972 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8