REMARK Name = BDB042902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.064 0.165 0.841 0.00 0.00 -0.310 N ATOM 2 C LIG 1 0.791 0.881 0.554 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.043 0.760 1.831 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -1.243 -0.212 1.741 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -2.102 0.959 1.379 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 -1.130 1.825 2.097 0.00 0.00 +0.094 C ATOM 7 C LIG 1 0.964 0.518 2.941 0.00 0.00 +0.030 C ATOM 8 C LIG 1 2.030 -0.310 2.237 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 3.893 0.927 -0.608 0.00 0.00 +0.280 A ATOM 10 C LIG 1 3.160 1.026 0.584 0.00 0.00 +0.187 A ATOM 11 N LIG 1 3.445 1.992 1.488 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.424 2.842 1.140 0.00 0.00 +0.247 A ATOM 13 N LIG 1 5.129 2.806 -0.006 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 4.852 1.832 -0.904 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 3.629 -0.020 -1.575 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 5.458 -1.645 -1.499 0.00 0.00 +0.082 A ATOM 17 C LIG 1 4.117 -1.279 -1.298 0.00 0.00 +0.143 A ATOM 18 C LIG 1 3.186 -2.252 -0.912 0.00 0.00 +0.050 A ATOM 19 C LIG 1 3.596 -3.565 -0.677 0.00 0.00 +0.042 A ATOM 20 C LIG 1 4.927 -3.912 -0.875 0.00 0.00 +0.124 A ATOM 21 F LIG 1 5.317 -5.177 -0.667 0.00 0.00 -0.205 F ATOM 22 C LIG 1 5.856 -2.975 -1.308 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 7.543 -0.285 -1.342 0.00 0.00 -0.295 N ATOM 24 C LIG 1 6.429 -0.706 -2.088 0.00 0.00 +0.250 C ATOM 25 O LIG 1 6.212 -0.369 -3.251 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 8.474 0.652 -2.009 0.00 0.00 +0.070 C ATOM 27 C LIG 1 8.796 1.886 -1.163 0.00 0.00 +0.028 C ATOM 28 C LIG 1 9.752 -0.066 -2.453 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 7.064 -0.085 1.109 0.00 0.00 +0.024 C ATOM 30 C LIG 1 7.874 -0.753 0.012 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 -3.423 0.878 2.057 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 -4.308 2.164 1.849 0.00 0.00 -0.000 C ATOM 33 C LIG 1 -3.704 3.446 2.438 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -5.710 2.003 2.464 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -4.171 -0.403 1.560 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 -4.504 -0.414 0.059 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 -5.143 -1.728 -0.414 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 -6.428 -2.063 0.200 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 -6.335 -2.047 1.213 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 -7.558 -1.207 -0.196 0.00 0.00 +0.115 C BRANCH 40 41 ATOM 41 C LIG 1 -8.091 -1.328 -1.664 0.00 0.00 +0.076 C ATOM 42 C LIG 1 -8.269 -2.807 -2.049 0.00 0.00 +0.042 C ATOM 43 C LIG 1 -9.469 -0.644 -1.764 0.00 0.00 +0.042 C BRANCH 41 44 ATOM 44 O LIG 1 -7.179 -0.786 -2.637 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 -7.050 0.625 -2.696 0.00 0.00 +0.194 C ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15