REMARK Name = BDB052169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.911 -1.824 -1.595 0.00 0.00 +0.093 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.179 -1.069 -2.024 0.00 0.00 +0.221 C ATOM 3 N LIG 1 -4.041 -0.459 -1.114 0.00 0.00 -0.294 N ATOM 4 O LIG 1 -3.466 -1.084 -3.231 0.00 0.00 -0.275 OA BRANCH 3 5 ATOM 5 C LIG 1 -5.354 -0.058 -1.600 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -6.622 -0.362 -0.839 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -6.330 -1.090 -2.112 0.00 0.00 +0.024 C ENDBRANCH 3 5 BRANCH 3 8 ATOM 8 C LIG 1 -3.686 0.040 0.224 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 C LIG 1 -2.881 1.330 0.271 0.00 0.00 -0.010 A ATOM 10 C LIG 1 -2.217 1.716 1.460 0.00 0.00 +0.064 A ATOM 11 CL LIG 1 -2.360 0.730 2.885 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -1.440 2.888 1.493 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -0.577 3.394 2.905 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -1.335 3.693 0.359 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -2.007 3.341 -0.807 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.776 2.176 -0.849 0.00 0.00 +0.007 A ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -2.242 -3.229 -1.061 0.00 0.00 +0.090 C BRANCH 17 18 ATOM 18 N LIG 1 -2.782 -3.332 0.291 0.00 0.00 -0.329 NA ATOM 19 H LIG 1 -2.162 -2.899 0.971 0.00 0.00 +0.118 HD ATOM 20 H LIG 1 -3.691 -2.877 0.348 0.00 0.00 +0.118 HD ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 1 21 ATOM 21 C LIG 1 -0.894 -1.022 -0.785 0.00 0.00 +0.049 C BRANCH 21 22 ATOM 22 C LIG 1 0.537 -1.480 -0.925 0.00 0.00 -0.047 A ATOM 23 C LIG 1 1.284 -1.111 -2.050 0.00 0.00 +0.004 A ATOM 24 C LIG 1 2.648 -1.392 -2.116 0.00 0.00 +0.004 A ATOM 25 C LIG 1 3.288 -2.052 -1.061 0.00 0.00 -0.047 A ATOM 26 C LIG 1 2.524 -2.491 0.027 0.00 0.00 +0.004 A ATOM 27 C LIG 1 1.160 -2.203 0.097 0.00 0.00 +0.004 A BRANCH 25 28 ATOM 28 C LIG 1 4.782 -2.247 -1.086 0.00 0.00 +0.038 C BRANCH 28 29 ATOM 29 C LIG 1 5.546 -1.571 0.064 0.00 0.00 +0.046 C BRANCH 29 30 ATOM 30 C LIG 1 5.373 -0.050 0.138 0.00 0.00 +0.229 C BRANCH 30 31 ATOM 31 O LIG 1 4.135 0.255 0.791 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 4.087 1.529 1.295 0.00 0.00 +0.177 A ATOM 33 C LIG 1 3.151 2.442 0.800 0.00 0.00 +0.120 A ATOM 34 CL LIG 1 2.109 2.045 -0.516 0.00 0.00 -0.077 Cl ATOM 35 C LIG 1 3.060 3.714 1.373 0.00 0.00 +0.145 A ATOM 36 F LIG 1 2.180 4.612 0.905 0.00 0.00 -0.204 F ATOM 37 C LIG 1 3.875 4.083 2.442 0.00 0.00 +0.043 A ATOM 38 C LIG 1 4.792 3.167 2.951 0.00 0.00 +0.045 A ATOM 39 C LIG 1 4.884 1.898 2.384 0.00 0.00 +0.166 A ATOM 40 F LIG 1 5.751 1.024 2.916 0.00 0.00 -0.202 F ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 13