REMARK Name = BDB011222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.696 -0.365 -0.896 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.813 0.121 0.073 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.448 -0.164 -0.364 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.835 0.036 0.129 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.592 -0.579 -1.006 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.728 -1.197 -1.949 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.017 -1.911 -2.896 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.397 -0.849 -1.539 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.941 -0.988 -1.895 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.846 -1.180 -0.720 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.043 -0.454 -0.854 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.094 0.954 -1.377 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.253 -1.070 -0.489 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.278 -2.390 -0.038 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.091 -3.109 0.052 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.118 -4.737 0.607 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.878 -2.514 -0.287 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.204 1.486 0.372 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -1.959 2.484 -0.588 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.302 3.815 -0.338 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.896 4.160 0.872 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.319 5.799 1.181 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.153 3.187 1.834 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.811 1.855 1.585 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.852 -0.030 -0.884 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.338 -1.137 -0.329 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 3.992 -1.232 -0.341 0.00 0.00 +0.230 A ATOM 28 C LIG 1 3.151 -0.258 -0.859 0.00 0.00 +0.078 A ATOM 29 C LIG 1 3.805 0.820 -1.418 0.00 0.00 +0.131 A ATOM 30 N LIG 1 5.145 0.967 -1.433 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.940 -0.942 -0.373 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.216 0.156 -0.910 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.399 -2.350 0.220 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.331 -3.336 0.651 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.111 0.805 1.333 0.00 0.00 +0.081 C ATOM 36 C LIG 1 1.980 -0.010 2.288 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.658 2.216 1.124 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6