REMARK Name = BDB026759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.190 1.130 0.100 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -0.944 0.198 -0.098 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -0.581 -0.893 -1.150 0.00 0.00 +0.174 C ATOM 4 O LIG 1 0.559 -1.629 -0.690 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 1.702 -0.790 -0.530 0.00 0.00 +0.209 C ATOM 6 C LIG 1 1.484 0.727 -0.236 0.00 0.00 +0.246 C ATOM 7 O LIG 1 2.413 1.534 -0.296 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.453 -0.361 1.232 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.586 -0.809 2.242 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.088 -1.323 3.441 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.463 -1.398 3.642 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -3.079 -2.032 5.118 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.341 -0.962 2.655 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.839 -0.447 1.458 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -1.728 -1.829 -1.488 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -2.716 -1.413 -2.397 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -3.797 -2.244 -2.702 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.900 -3.495 -2.100 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.235 -4.515 -2.472 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.931 -3.925 -1.198 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.849 -3.095 -0.893 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -0.064 2.588 0.237 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -0.338 3.152 -1.164 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -0.866 2.559 -2.096 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 0.051 4.434 -1.310 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 -0.147 4.650 -2.245 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -1.200 2.926 1.216 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 -2.298 4.671 2.666 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -1.235 4.405 1.610 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 2.600 -0.957 -1.774 0.00 0.00 +0.079 C BRANCH 30 31 ATOM 31 C LIG 1 4.054 -1.177 -1.431 0.00 0.00 -0.009 A ATOM 32 C LIG 1 4.508 -2.444 -1.053 0.00 0.00 +0.127 A ATOM 33 F LIG 1 3.648 -3.471 -0.999 0.00 0.00 -0.205 F ATOM 34 C LIG 1 5.841 -2.668 -0.722 0.00 0.00 +0.038 A ATOM 35 C LIG 1 6.747 -1.611 -0.761 0.00 0.00 +0.003 A ATOM 36 C LIG 1 6.312 -0.337 -1.128 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.972 -0.119 -1.461 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9