REMARK Name = BDB064326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.296 -0.749 1.000 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.424 0.544 0.553 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.925 0.153 0.570 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.833 0.981 -0.295 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -4.008 1.263 0.405 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -5.059 1.931 -0.198 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.899 2.358 -1.515 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.716 2.097 -2.220 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.177 3.210 -2.294 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.045 0.721 1.715 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -4.679 -0.078 1.719 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -2.674 1.393 -1.611 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.638 0.309 1.945 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -1.824 -1.324 0.092 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -0.708 -1.845 0.899 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.261 -2.620 0.392 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 0.006 1.819 1.255 0.00 0.00 -0.006 A ATOM 18 C LIG 1 0.143 3.000 0.509 0.00 0.00 +0.127 A ATOM 19 F LIG 1 -0.096 2.988 -0.810 0.00 0.00 -0.205 F ATOM 20 C LIG 1 0.552 4.196 1.092 0.00 0.00 +0.038 A ATOM 21 C LIG 1 0.837 4.237 2.453 0.00 0.00 +0.003 A ATOM 22 C LIG 1 0.711 3.080 3.219 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.300 1.881 2.627 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 26 ATOM 24 N LIG 1 2.516 -0.118 0.201 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.389 0.654 0.852 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 1.513 -1.060 0.094 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.535 -2.064 -0.615 0.00 0.00 -0.274 OA BRANCH 24 29 ATOM 28 C LIG 1 4.581 1.042 -0.192 0.00 0.00 +0.142 A ATOM 29 C LIG 1 3.742 -0.054 -0.494 0.00 0.00 +0.076 A ATOM 30 C LIG 1 4.139 -0.988 -1.453 0.00 0.00 +0.028 A ATOM 31 C LIG 1 5.370 -0.851 -2.100 0.00 0.00 +0.017 A ATOM 32 C LIG 1 6.213 0.217 -1.776 0.00 0.00 +0.062 A ATOM 33 C LIG 1 5.814 1.173 -0.834 0.00 0.00 +0.062 A BRANCH 28 35 ATOM 34 C LIG 1 4.799 3.132 0.940 0.00 0.00 +0.277 C ATOM 35 O LIG 1 4.091 1.911 0.756 0.00 0.00 -0.493 OA ENDBRANCH 28 35 BRANCH 32 36 ATOM 36 C LIG 1 7.526 0.395 -2.437 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.969 1.488 -2.740 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.195 -0.762 -2.616 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.802 -1.540 -2.179 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 24 29 ENDBRANCH 1 26 BRANCH 14 40 ATOM 40 C LIG 1 -3.108 -2.173 0.218 0.00 0.00 +0.025 C BRANCH 40 41 ATOM 41 C LIG 1 -3.104 -3.622 -0.360 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -2.321 -4.601 0.531 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.570 -4.107 -0.405 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.538 -3.666 -1.788 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 14 40 TORSDOF 8