REMARK Name = BDB012067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.168 -0.172 0.629 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.738 0.110 -0.582 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.117 0.240 0.098 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -3.305 0.101 -0.833 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.043 1.285 -0.819 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.180 1.464 -1.577 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.583 0.394 -2.375 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.861 -0.812 -2.397 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.995 0.549 -3.348 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.470 2.191 0.057 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.821 3.115 0.266 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.709 -0.967 -1.618 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.344 1.662 0.677 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.680 2.238 1.523 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.060 -0.857 1.188 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -0.636 -1.021 1.548 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.451 -0.740 2.510 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.351 1.219 -1.552 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.459 2.314 -1.220 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.963 2.425 0.017 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.774 3.299 -2.162 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.779 4.631 -1.731 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.283 3.212 -3.461 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.519 2.132 -3.818 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.829 1.147 -2.875 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.539 -0.039 0.125 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.393 0.939 0.374 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.455 -0.897 0.189 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.468 -2.088 -0.112 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.754 0.775 -0.326 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.857 -0.315 -0.294 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.298 -1.582 -0.680 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.622 -1.775 -1.088 0.00 0.00 +0.015 A ATOM 34 C LIG 1 6.516 -0.700 -1.103 0.00 0.00 +0.040 A ATOM 35 C LIG 1 6.076 0.578 -0.731 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 7.934 -0.856 -1.526 0.00 0.00 +0.242 C ATOM 37 O LIG 1 8.604 0.102 -1.889 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 8.482 -2.107 -1.458 0.00 0.00 -0.325 N ATOM 39 H LIG 1 9.478 -2.162 -1.631 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 8.066 -2.851 -0.917 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 5.053 3.130 -0.061 0.00 0.00 +0.277 C ATOM 42 O LIG 1 4.222 1.982 0.065 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -2.975 -0.628 2.412 0.00 0.00 +0.029 C BRANCH 43 44 ATOM 44 C LIG 1 -3.407 -1.881 3.234 0.00 0.00 -0.005 C ATOM 45 C LIG 1 -2.233 -2.812 3.568 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -4.027 -1.389 4.559 0.00 0.00 +0.013 C BRANCH 44 47 ATOM 47 C LIG 1 -4.492 -2.675 2.480 0.00 0.00 +0.219 C ATOM 48 F LIG 1 -4.013 -3.136 1.296 0.00 0.00 -0.249 F ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 8