REMARK Name = BDB037937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.989 -1.280 -3.048 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -3.747 -0.220 -2.083 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -2.626 0.689 -2.584 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.308 -0.076 -2.825 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.562 -1.561 -3.146 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.893 -1.785 -3.863 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -7.212 -2.356 -1.919 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -7.517 -3.365 -2.822 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -8.991 -4.249 -2.790 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -6.569 -3.623 -3.780 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -5.401 -2.958 -3.872 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -5.164 -1.993 -2.970 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -6.043 -1.686 -2.001 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -8.134 -2.058 -0.881 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -9.082 -2.089 -1.242 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 -6.452 1.595 4.297 0.00 0.00 +0.152 C ATOM 17 N LIG 1 -7.738 1.272 3.704 0.00 0.00 -0.311 N ATOM 18 C LIG 1 -7.800 0.434 2.548 0.00 0.00 +0.052 A ATOM 19 C LIG 1 -9.049 0.131 1.986 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.137 -0.689 0.848 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -7.989 -1.207 0.232 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -6.754 -0.922 0.819 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -10.265 0.667 2.590 0.00 0.00 +0.015 A ATOM 24 C LIG 1 -10.184 1.447 3.671 0.00 0.00 +0.071 A ATOM 25 C LIG 1 -6.655 -0.107 1.954 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -8.884 1.796 4.293 0.00 0.00 +0.252 A ATOM 27 O LIG 1 -8.893 2.520 5.285 0.00 0.00 -0.268 OA ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 28 ATOM 28 C LIG 1 -0.360 0.083 -1.613 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 N LIG 1 0.915 -0.639 -1.761 0.00 0.00 -0.299 NA ATOM 30 C LIG 1 1.834 -0.009 -2.742 0.00 0.00 +0.103 C ATOM 31 C LIG 1 2.506 1.307 -2.275 0.00 0.00 +0.120 C ATOM 32 N LIG 1 3.164 1.151 -0.961 0.00 0.00 -0.327 N ATOM 33 C LIG 1 2.259 0.567 0.057 0.00 0.00 +0.120 C ATOM 34 C LIG 1 1.624 -0.748 -0.461 0.00 0.00 +0.103 C BRANCH 32 35 ATOM 35 C LIG 1 4.517 0.815 -0.867 0.00 0.00 +0.031 A ATOM 36 C LIG 1 5.192 1.002 0.355 0.00 0.00 +0.037 A ATOM 37 C LIG 1 6.534 0.677 0.439 0.00 0.00 +0.051 A ATOM 38 C LIG 1 7.461 0.769 1.564 0.00 0.00 +0.255 C ATOM 39 N LIG 1 8.665 0.293 1.121 0.00 0.00 -0.222 N ATOM 40 C LIG 1 8.614 -0.031 -0.209 0.00 0.00 +0.254 C ATOM 41 O LIG 1 9.504 -0.439 -0.930 0.00 0.00 -0.270 OA ATOM 42 O LIG 1 7.165 1.205 2.661 0.00 0.00 -0.270 OA ATOM 43 C LIG 1 7.237 0.194 -0.641 0.00 0.00 +0.050 A ATOM 44 C LIG 1 6.637 0.010 -1.865 0.00 0.00 +0.015 A ATOM 45 C LIG 1 5.273 0.329 -1.966 0.00 0.00 +0.024 A BRANCH 39 46 ATOM 46 C LIG 1 9.906 0.322 1.878 0.00 0.00 +0.171 C ATOM 47 C LIG 1 10.423 1.762 1.955 0.00 0.00 +0.240 C ATOM 48 O LIG 1 10.117 2.644 1.155 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 11.332 2.015 2.959 0.00 0.00 -0.255 N ATOM 50 H LIG 1 11.685 2.962 3.005 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 11.704 1.187 3.988 0.00 0.00 +0.219 C ATOM 52 O LIG 1 12.481 1.568 4.859 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 11.161 -0.224 3.952 0.00 0.00 +0.098 C ATOM 54 C LIG 1 9.797 -0.274 3.279 0.00 0.00 +0.041 C ENDBRANCH 39 46 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 7