REMARK Name = BDB064314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.374 0.547 1.027 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.428 0.583 -0.299 0.00 0.00 +0.060 C ATOM 3 C LIG 1 -1.909 0.902 0.132 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.899 0.045 1.478 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.610 0.364 2.121 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.671 1.216 2.675 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.916 0.376 -0.929 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -3.130 1.046 -2.147 0.00 0.00 +0.127 A ATOM 9 F LIG 1 -2.463 2.167 -2.443 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.022 0.583 -3.119 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.739 -0.588 -2.907 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -4.545 -1.286 -1.724 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -5.419 -2.742 -1.443 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.648 -0.818 -0.753 0.00 0.00 +0.027 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 0.260 1.335 -1.435 0.00 0.00 -0.023 A ATOM 16 C LIG 1 0.404 0.786 -2.728 0.00 0.00 +0.044 A ATOM 17 CL LIG 1 -0.210 -0.774 -3.162 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 1.081 1.482 -3.739 0.00 0.00 +0.020 A ATOM 19 C LIG 1 1.631 2.735 -3.487 0.00 0.00 +0.001 A ATOM 20 C LIG 1 1.509 3.293 -2.222 0.00 0.00 +0.000 A ATOM 21 C LIG 1 0.837 2.600 -1.211 0.00 0.00 +0.005 A ENDBRANCH 2 15 BRANCH 1 24 ATOM 22 N LIG 1 2.512 -0.323 0.245 0.00 0.00 -0.281 N ATOM 23 H LIG 1 2.557 0.586 -0.208 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 1.395 -0.624 1.007 0.00 0.00 +0.235 C ATOM 25 O LIG 1 1.196 -1.690 1.583 0.00 0.00 -0.274 OA BRANCH 22 27 ATOM 26 C LIG 1 4.597 -0.598 -0.917 0.00 0.00 +0.142 A ATOM 27 C LIG 1 3.620 -1.145 -0.056 0.00 0.00 +0.076 A ATOM 28 C LIG 1 3.783 -2.439 0.441 0.00 0.00 +0.028 A ATOM 29 C LIG 1 4.908 -3.189 0.088 0.00 0.00 +0.017 A ATOM 30 C LIG 1 5.878 -2.650 -0.763 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.722 -1.351 -1.265 0.00 0.00 +0.062 A BRANCH 26 33 ATOM 32 C LIG 1 5.224 1.224 -2.328 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.345 0.685 -1.348 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 C LIG 1 7.054 -3.488 -1.104 0.00 0.00 +0.337 C ATOM 35 O LIG 1 7.268 -4.617 -0.706 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 7.913 -2.869 -1.935 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 8.622 -3.534 -2.067 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 22 27 ENDBRANCH 1 24 BRANCH 3 38 ATOM 38 C LIG 1 -2.241 2.390 0.552 0.00 0.00 +0.091 C BRANCH 38 39 ATOM 39 N LIG 1 -1.878 3.504 -0.314 0.00 0.00 -0.329 NA ATOM 40 H LIG 1 -2.422 4.330 -0.066 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -2.119 3.290 -1.284 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 3 38 BRANCH 4 42 ATOM 42 C LIG 1 -3.089 0.276 2.442 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -3.312 -0.762 3.585 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -2.103 -0.873 4.527 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.524 -0.290 4.417 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.635 -2.155 3.019 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 4 42 TORSDOF 11