REMARK Name = BDB054975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.438 -1.464 -0.261 0.00 0.00 +0.139 A ATOM 2 N LIG 1 -2.703 -0.938 0.062 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -3.273 0.047 -0.809 0.00 0.00 +0.060 A ATOM 4 C LIG 1 -2.615 0.401 -1.997 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.153 1.359 -2.871 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -4.357 1.987 -2.562 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -5.015 1.659 -1.381 0.00 0.00 +0.043 A ATOM 8 CL LIG 1 -6.498 2.438 -0.988 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -1.334 -0.248 -2.344 0.00 0.00 +0.194 A ATOM 10 O LIG 1 -0.823 -0.040 -3.440 0.00 0.00 -0.287 OA ATOM 11 C LIG 1 -4.482 0.704 -0.511 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -0.704 -1.163 -1.353 0.00 0.00 +0.035 A ENDROOT BRANCH 2 13 ATOM 13 C LIG 1 -3.389 -1.407 1.225 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -2.969 -1.026 2.508 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.643 -1.490 3.639 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.743 -2.334 3.498 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.171 -2.719 2.229 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -4.498 -2.258 1.096 0.00 0.00 +0.026 A ENDBRANCH 2 13 BRANCH 1 19 ATOM 19 C LIG 1 -0.833 -2.479 0.653 0.00 0.00 +0.356 C ATOM 20 O LIG 1 -0.043 -2.219 1.548 0.00 0.00 -0.243 OA BRANCH 19 22 ATOM 21 C LIG 1 -0.826 -4.756 1.151 0.00 0.00 +0.280 C ATOM 22 O LIG 1 -1.296 -3.707 0.306 0.00 0.00 -0.463 OA ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 12 23 ATOM 23 C LIG 1 0.650 -1.718 -1.732 0.00 0.00 +0.076 C BRANCH 23 24 ATOM 24 C LIG 1 1.791 -0.760 -1.453 0.00 0.00 -0.043 A ATOM 25 C LIG 1 2.223 0.139 -2.439 0.00 0.00 +0.005 A ATOM 26 C LIG 1 3.266 1.032 -2.182 0.00 0.00 +0.013 A ATOM 27 C LIG 1 3.887 1.048 -0.929 0.00 0.00 +0.037 A ATOM 28 C LIG 1 3.475 0.144 0.056 0.00 0.00 +0.013 A ATOM 29 C LIG 1 2.431 -0.750 -0.205 0.00 0.00 +0.005 A BRANCH 27 30 ATOM 30 C LIG 1 4.990 2.021 -0.696 0.00 0.00 +0.244 C ATOM 31 N LIG 1 5.163 2.450 0.604 0.00 0.00 -0.309 N ATOM 32 H LIG 1 4.452 2.238 1.291 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 5.666 2.427 -1.633 0.00 0.00 -0.270 OA BRANCH 31 34 ATOM 34 C LIG 1 6.159 3.450 0.936 0.00 0.00 +0.132 C BRANCH 34 35 ATOM 35 C LIG 1 5.754 4.866 0.522 0.00 0.00 +0.174 C BRANCH 35 36 ATOM 36 O LIG 1 6.621 5.832 1.110 0.00 0.00 -0.393 OA ATOM 37 H LIG 1 6.484 5.806 2.072 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 12 23 TORSDOF 9