REMARK Name = BDB051476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.740 -0.604 0.510 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.298 0.522 -0.476 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.671 1.890 0.081 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.535 2.533 -0.807 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.043 3.796 -0.582 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.659 4.434 0.599 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -1.794 3.799 1.506 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -1.431 4.414 2.641 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -3.261 6.013 0.932 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.771 1.726 -1.905 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.337 1.965 -2.707 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.294 2.520 1.258 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.065 0.531 -1.828 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.055 -0.318 -2.703 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.215 0.253 -0.748 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.611 -0.666 0.414 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.596 -1.515 0.548 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.535 -2.049 1.415 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.058 1.497 -1.002 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.962 2.128 -2.257 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.701 3.278 -2.538 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 1.550 4.035 -4.075 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.557 3.815 -1.584 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.675 3.195 -0.341 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.931 2.047 -0.051 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.836 -1.593 0.245 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.736 -1.282 -0.747 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.729 -0.353 -1.146 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.019 -2.546 1.008 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.000 -1.994 -0.858 0.00 0.00 +0.137 C BRANCH 30 31 ATOM 31 C LIG 1 5.018 -1.492 0.179 0.00 0.00 +0.157 C BRANCH 31 32 ATOM 32 O LIG 1 5.330 -0.115 -0.106 0.00 0.00 -0.388 OA ATOM 33 H LIG 1 5.962 -0.152 -0.853 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 6.315 -2.304 0.136 0.00 0.00 +0.188 C BRANCH 34 35 ATOM 35 O LIG 1 6.947 -2.113 -1.133 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 7.768 -2.637 -1.117 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 37 ATOM 37 C LIG 1 -3.070 -1.306 0.167 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -5.113 -2.644 0.709 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.695 -2.284 1.207 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -2.901 -3.595 1.333 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.824 -1.632 2.593 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 9