REMARK Name = BDB052165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.783 1.170 0.454 0.00 0.00 +0.093 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.894 0.638 -0.460 0.00 0.00 +0.221 C ATOM 3 N LIG 1 -3.944 1.443 -0.902 0.00 0.00 -0.294 N ATOM 4 O LIG 1 -2.816 -0.549 -0.811 0.00 0.00 -0.275 OA BRANCH 3 5 ATOM 5 C LIG 1 -4.171 2.817 -0.521 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -4.696 3.849 -1.495 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -3.298 3.953 -0.993 0.00 0.00 +0.024 C ENDBRANCH 3 5 BRANCH 3 8 ATOM 8 C LIG 1 -5.061 0.768 -1.596 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 C LIG 1 -6.176 0.361 -0.651 0.00 0.00 -0.012 A ATOM 10 C LIG 1 -7.412 1.019 -0.585 0.00 0.00 +0.046 A ATOM 11 CL LIG 1 -7.811 2.358 -1.601 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 -8.394 0.599 0.320 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -8.164 -0.488 1.163 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -6.950 -1.175 1.105 0.00 0.00 -0.047 A ATOM 15 C LIG 1 -5.967 -0.739 0.205 0.00 0.00 +0.010 A BRANCH 14 16 ATOM 16 C LIG 1 -6.699 -2.371 1.988 0.00 0.00 +0.036 C BRANCH 16 17 ATOM 17 C LIG 1 -6.577 -3.705 1.237 0.00 0.00 +0.019 C BRANCH 17 18 ATOM 18 C LIG 1 -7.888 -4.206 0.627 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 C LIG 1 -8.204 -3.574 -0.661 0.00 0.00 +0.063 C ATOM 20 N LIG 1 -8.472 -3.099 -1.686 0.00 0.00 -0.197 NA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -0.793 2.052 -0.320 0.00 0.00 +0.049 C BRANCH 21 25 ATOM 22 C LIG 1 3.300 0.683 0.048 0.00 0.00 -0.047 A ATOM 23 C LIG 1 2.835 1.749 0.829 0.00 0.00 +0.004 A ATOM 24 C LIG 1 1.516 2.191 0.711 0.00 0.00 +0.004 A ATOM 25 C LIG 1 0.640 1.581 -0.194 0.00 0.00 -0.047 A ATOM 26 C LIG 1 1.104 0.513 -0.973 0.00 0.00 +0.004 A ATOM 27 C LIG 1 2.423 0.071 -0.856 0.00 0.00 +0.004 A BRANCH 22 28 ATOM 28 C LIG 1 4.732 0.221 0.157 0.00 0.00 +0.038 C BRANCH 28 29 ATOM 29 C LIG 1 5.624 0.913 -0.877 0.00 0.00 +0.046 C BRANCH 29 30 ATOM 30 C LIG 1 7.089 0.517 -0.723 0.00 0.00 +0.229 C BRANCH 30 31 ATOM 31 O LIG 1 7.216 -0.891 -0.960 0.00 0.00 -0.489 OA BRANCH 31 37 ATOM 32 C LIG 1 12.518 -2.758 -0.080 0.00 0.00 +0.044 C ATOM 33 C LIG 1 11.130 -2.234 -0.304 0.00 0.00 -0.047 A ATOM 34 C LIG 1 10.728 -1.809 -1.577 0.00 0.00 +0.027 A ATOM 35 C LIG 1 9.424 -1.353 -1.795 0.00 0.00 +0.084 A ATOM 36 CL LIG 1 8.989 -0.866 -3.394 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 8.506 -1.306 -0.739 0.00 0.00 +0.157 A ATOM 38 C LIG 1 8.892 -1.772 0.523 0.00 0.00 +0.084 A ATOM 39 CL LIG 1 7.784 -1.814 1.849 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 10.196 -2.228 0.740 0.00 0.00 +0.027 A ENDBRANCH 31 37 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 1 41 ATOM 41 C LIG 1 -2.307 1.781 1.761 0.00 0.00 +0.090 C BRANCH 41 42 ATOM 42 N LIG 1 -1.263 1.937 2.776 0.00 0.00 -0.329 NA ATOM 43 H LIG 1 -0.784 1.047 2.921 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 -1.688 2.184 3.669 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17