REMARK Name = BDB061949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 2.512 -1.650 -1.233 0.00 0.00 +0.054 C ATOM 2 C UNK A 1 1.439 -1.070 -0.686 0.00 0.00 +0.100 C ATOM 3 C UNK A 1 0.062 -1.649 -0.695 0.00 0.00 +0.269 C ATOM 4 O UNK A 1 -0.270 -2.714 -1.180 0.00 0.00 -0.268 OA ATOM 5 N UNK A 1 -0.711 -0.724 -0.040 0.00 0.00 -0.204 N ATOM 6 C UNK A 0 0.030 0.393 0.284 0.00 0.00 +0.314 C ATOM 7 O UNK A 0 -0.360 1.442 0.769 0.00 0.00 -0.252 OA ATOM 8 N UNK A 0 1.348 0.141 -0.066 0.00 0.00 -0.265 N ATOM 9 H UNK A 1 2.072 0.843 -0.020 0.00 0.00 +0.157 HD ENDROOT BRANCH 1 15 ATOM 10 C UNK A 1 6.292 0.380 2.211 0.00 0.00 +0.047 C ATOM 11 C UNK A 1 6.560 0.327 0.733 0.00 0.00 -0.008 A ATOM 12 C UNK A 1 5.633 -0.185 -0.201 0.00 0.00 +0.051 A ATOM 13 C UNK A 1 5.877 -0.240 -1.575 0.00 0.00 +0.001 A ATOM 14 C UNK A 1 4.732 -0.815 -2.191 0.00 0.00 +0.035 A ATOM 15 C UNK A 1 3.803 -1.072 -1.208 0.00 0.00 +0.042 A ATOM 16 C UNK A 1 7.104 0.235 -2.071 0.00 0.00 +0.011 A ATOM 17 C UNK A 1 8.045 0.751 -1.178 0.00 0.00 +0.021 A ATOM 18 N UNK A 1 4.375 -0.722 -0.009 0.00 0.00 -0.354 N ATOM 19 H UNK A 1 3.942 -0.846 0.895 0.00 0.00 +0.166 HD ATOM 20 C UNK A 1 7.778 0.795 0.191 0.00 0.00 +0.046 A ATOM 21 CL UNK A 1 9.012 1.452 1.215 0.00 0.00 -0.083 Cl ENDBRANCH 1 15 BRANCH 5 22 ATOM 22 C UNK A 1 -2.155 -0.827 0.055 0.00 0.00 +0.202 C BRANCH 22 23 ATOM 23 C UNK A 1 -2.664 -0.695 1.486 0.00 0.00 -0.015 A ATOM 24 C UNK A 1 -2.796 -1.852 2.275 0.00 0.00 +0.047 A ATOM 25 C UNK A 1 -3.243 -1.760 3.591 0.00 0.00 +0.159 A ATOM 26 F UNK A 1 -3.365 -2.878 4.320 0.00 0.00 -0.202 F ATOM 27 C UNK A 1 -3.557 -0.526 4.143 0.00 0.00 +0.158 A ATOM 28 F UNK A 1 -3.986 -0.442 5.410 0.00 0.00 -0.202 F ATOM 29 C UNK A 1 -3.422 0.632 3.388 0.00 0.00 +0.041 A ATOM 30 C UNK A 1 -2.974 0.549 2.066 0.00 0.00 +0.009 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C UNK A 1 -2.819 0.090 -1.002 0.00 0.00 +0.239 C ATOM 32 N SER A 2 -4.193 0.205 -0.903 0.00 0.00 -0.306 N ATOM 33 H SER A 2 -4.678 -0.528 -0.391 0.00 0.00 +0.149 HD ATOM 34 O UNK A 1 -2.187 0.626 -1.911 0.00 0.00 -0.273 OA BRANCH 32 35 ATOM 35 CA SER A 2 -5.006 0.794 -1.979 0.00 0.00 +0.124 C BRANCH 35 36 ATOM 36 C SER A 2 -6.494 0.563 -1.657 0.00 0.00 +0.180 C BRANCH 36 37 ATOM 37 O SER A 2 -6.710 -0.832 -1.415 0.00 0.00 -0.393 OA ATOM 38 H SER A 2 -7.669 -0.945 -1.284 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 CB SER A 2 -4.736 2.293 -2.188 0.00 0.00 +0.180 C BRANCH 39 40 ATOM 40 OG SER A 2 -5.000 3.026 -0.992 0.00 0.00 -0.393 OA ATOM 41 H SER A 2 -4.331 2.727 -0.350 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 32 35 ENDBRANCH 22 31 ENDBRANCH 5 22 TORSDOF 9