REMARK Name = BDB058989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.762 -0.809 -0.793 0.00 0.00 -0.017 A ATOM 2 C LIG 1 0.496 -0.198 -0.901 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.855 0.852 -0.047 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.062 1.317 0.905 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.328 0.727 1.028 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.662 -0.337 0.176 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 0.285 -3.589 -0.417 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.653 -3.222 -1.536 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -1.143 -1.905 -1.696 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -2.028 -1.632 -2.758 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -2.411 -2.632 -3.652 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -1.910 -3.914 -3.490 0.00 0.00 +0.124 A ATOM 13 F LIG 1 -2.270 -4.877 -4.349 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -1.040 -4.217 -2.450 0.00 0.00 +0.042 A ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 2.182 1.525 -0.133 0.00 0.00 +0.244 C ATOM 16 N LIG 1 3.221 0.774 -0.639 0.00 0.00 -0.307 N ATOM 17 H LIG 1 3.103 -0.223 -0.744 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 2.311 2.676 0.270 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 4.575 1.280 -0.653 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 C LIG 1 5.335 0.806 0.560 0.00 0.00 -0.029 A ATOM 21 C LIG 1 6.112 -0.361 0.509 0.00 0.00 +0.026 A ATOM 22 C LIG 1 6.793 -0.813 1.646 0.00 0.00 +0.060 A ATOM 23 CL LIG 1 7.727 -2.259 1.497 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 6.697 -0.102 2.847 0.00 0.00 +0.059 A ATOM 25 CL LIG 1 7.507 -0.603 4.288 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 5.918 1.056 2.906 0.00 0.00 +0.022 A ATOM 27 C LIG 1 5.239 1.505 1.771 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 28 ATOM 28 C LIG 1 -2.320 1.242 2.049 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LIG 1 -3.452 1.879 1.410 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -4.704 1.292 1.187 0.00 0.00 +0.204 A ATOM 31 N LIG 1 -5.143 0.130 1.516 0.00 0.00 -0.268 NA ATOM 32 H LIG 1 -4.426 -0.383 2.024 0.00 0.00 +0.190 HD ATOM 33 N LIG 1 -5.419 2.268 0.487 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -6.738 2.046 -0.048 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -4.616 3.373 0.259 0.00 0.00 +0.106 A ATOM 36 C LIG 1 -3.424 3.142 0.824 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 6