REMARK Name = BDB011201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.080 -0.486 0.466 0.00 0.00 +0.054 A ATOM 2 N LIG 1 1.088 0.240 -0.198 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.053 -0.507 -0.143 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.457 -0.378 -0.611 0.00 0.00 +0.160 C ATOM 5 N LIG 1 -1.991 -1.695 -0.151 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.006 -2.486 0.498 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.088 -3.607 0.972 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.192 -1.694 0.476 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.526 -1.704 0.871 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.329 -2.126 -0.412 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.119 -1.553 -1.424 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.599 -0.634 -2.254 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.437 -1.967 -1.642 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.381 -1.250 -2.893 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -5.999 -2.971 -0.860 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.232 -3.564 0.137 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -3.913 -3.147 0.355 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.185 0.848 -0.056 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.443 1.102 1.314 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.030 0.177 2.428 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.113 2.289 1.681 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.523 3.212 0.722 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.335 4.648 1.206 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.275 2.977 -0.621 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.612 1.810 -1.002 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.511 -0.420 -0.177 0.00 0.00 +0.129 A ATOM 27 C LIG 1 3.461 -0.048 0.692 0.00 0.00 +0.043 A ATOM 28 C LIG 1 3.744 0.696 1.845 0.00 0.00 +0.052 A ATOM 29 C LIG 1 5.048 1.093 2.107 0.00 0.00 +0.124 A ATOM 30 F LIG 1 5.311 1.814 3.205 0.00 0.00 -0.205 F ATOM 31 C LIG 1 6.085 0.753 1.249 0.00 0.00 +0.042 A ATOM 32 C LIG 1 5.818 -0.005 0.107 0.00 0.00 +0.049 A BRANCH 26 34 ATOM 33 C LIG 1 5.204 -1.696 -2.074 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.157 -1.160 -1.277 0.00 0.00 -0.494 OA ENDBRANCH 26 34 ENDBRANCH 1 27 BRANCH 2 35 ATOM 35 C LIG 1 1.181 1.551 -0.841 0.00 0.00 +0.081 C ATOM 36 C LIG 1 2.291 1.665 -1.887 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.231 2.695 0.169 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 5