REMARK Name = BDB054543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.081 -1.185 -0.563 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.977 -0.038 0.023 0.00 0.00 +0.082 C ATOM 3 C LIG 1 -4.259 0.039 -0.877 0.00 0.00 +0.036 C ATOM 4 C LIG 1 -4.971 -1.311 -0.994 0.00 0.00 +0.082 C ATOM 5 N LIG 1 -4.079 -2.311 -1.572 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -4.573 -3.203 -1.635 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.872 -2.498 -0.758 0.00 0.00 +0.092 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.188 1.307 0.004 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -1.456 1.732 1.135 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -0.729 2.922 1.117 0.00 0.00 +0.159 A ATOM 11 F LIG 1 -0.050 3.294 2.211 0.00 0.00 -0.202 F ATOM 12 C LIG 1 -0.705 3.712 -0.019 0.00 0.00 +0.158 A ATOM 13 F LIG 1 -0.004 4.854 -0.035 0.00 0.00 -0.202 F ATOM 14 C LIG 1 -1.390 3.313 -1.157 0.00 0.00 +0.041 A ATOM 15 C LIG 1 -2.115 2.115 -1.149 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 1 19 ATOM 16 C LIG 1 1.352 -1.955 0.581 0.00 0.00 +0.182 A ATOM 17 C LIG 1 0.469 -1.851 -0.461 0.00 0.00 +0.088 A ATOM 18 BR LIG 1 0.771 -2.217 -2.272 0.00 0.00 -0.044 Br ATOM 19 C LIG 1 -0.760 -1.449 0.121 0.00 0.00 +0.104 A ATOM 20 N LIG 1 -0.624 -1.346 1.450 0.00 0.00 -0.081 NA ATOM 21 O LIG 1 0.691 -1.655 1.734 0.00 0.00 -0.353 OA BRANCH 16 23 ATOM 22 C LIG 1 3.815 -1.520 0.295 0.00 0.00 -0.035 A ATOM 23 C LIG 1 2.747 -2.318 0.755 0.00 0.00 +0.024 A ATOM 24 C LIG 1 3.027 -3.518 1.434 0.00 0.00 +0.012 A ATOM 25 C LIG 1 4.340 -3.936 1.647 0.00 0.00 +0.001 A ATOM 26 C LIG 1 5.394 -3.156 1.188 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.135 -1.959 0.520 0.00 0.00 +0.004 A BRANCH 22 28 ATOM 28 C LIG 1 3.621 -0.198 -0.421 0.00 0.00 +0.054 C BRANCH 28 29 ATOM 29 C LIG 1 3.089 0.919 0.485 0.00 0.00 +0.109 C BRANCH 29 32 ATOM 30 C LIG 1 2.649 4.011 -1.661 0.00 0.00 +0.109 C ATOM 31 C LIG 1 2.439 2.587 -1.223 0.00 0.00 +0.210 C ATOM 32 N LIG 1 3.196 2.232 -0.128 0.00 0.00 -0.315 N ATOM 33 H LIG 1 3.635 2.968 0.410 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 1.693 1.820 -1.819 0.00 0.00 -0.276 OA ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 16 23 ENDBRANCH 1 19 BRANCH 2 35 ATOM 35 C LIG 1 -3.545 -0.354 1.441 0.00 0.00 +0.222 C ATOM 36 O LIG 1 -3.498 -1.444 2.000 0.00 0.00 -0.275 OA ATOM 37 N LIG 1 -4.263 0.648 2.045 0.00 0.00 -0.329 N ATOM 38 H LIG 1 -4.144 1.616 1.778 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -4.558 0.461 2.995 0.00 0.00 +0.145 HD ENDBRANCH 2 35 TORSDOF 7