REMARK Name = BDB017929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.831 0.848 1.272 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.765 1.570 0.701 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.499 1.004 0.718 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.733 1.512 0.125 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.725 0.564 0.326 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.228 -0.588 1.101 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.802 2.564 -0.482 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.229 -0.241 1.261 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.253 -0.948 1.852 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.030 -2.148 2.404 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.542 -0.416 1.855 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.455 -1.944 0.425 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.708 -2.328 -0.713 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.951 -3.542 -1.363 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.950 -4.390 -0.889 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.274 -5.866 -1.707 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.683 -4.049 0.244 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.435 -2.837 0.896 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.279 1.347 1.215 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.841 0.674 -0.022 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.826 -0.294 0.118 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 6.111 -0.692 -1.102 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.375 -0.013 -2.026 0.00 0.00 -0.339 N ATOM 24 C LIG 1 5.453 -0.185 -3.455 0.00 0.00 +0.150 C ATOM 25 C LIG 1 4.562 0.863 -1.361 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 5.895 3.347 1.239 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.441 2.882 1.181 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.954 0.876 2.392 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.656 0.291 2.038 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.672 -0.603 2.465 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.855 0.051 2.861 0.00 0.00 +0.149 C ATOM 32 C LIG 1 -2.676 1.512 3.244 0.00 0.00 +0.191 C ATOM 33 O LIG 1 -3.729 1.824 4.177 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -4.257 0.581 4.675 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -3.317 -0.504 4.197 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -2.980 0.554 -0.456 0.00 0.00 +0.135 C BRANCH 36 37 ATOM 37 C LIG 1 -2.844 -0.061 -1.856 0.00 0.00 -0.025 A ATOM 38 C LIG 1 -3.754 -1.056 -2.256 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -3.672 -1.640 -3.525 0.00 0.00 +0.019 A ATOM 40 C LIG 1 -2.678 -1.236 -4.420 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -1.778 -0.236 -4.044 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -1.863 0.349 -2.775 0.00 0.00 +0.007 A BRANCH 40 43 ATOM 43 C LIG 1 -2.586 -1.838 -5.715 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -2.511 -2.321 -6.765 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 BRANCH 36 45 ATOM 45 C LIG 1 -3.662 1.946 -0.559 0.00 0.00 +0.183 C BRANCH 45 46 ATOM 46 O LIG 1 -5.088 1.795 -0.648 0.00 0.00 -0.393 OA ATOM 47 H LIG 1 -5.450 2.685 -0.790 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 36 45 ENDBRANCH 5 36 TORSDOF 12