REMARK Name = BDB052696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.016 0.306 -0.235 0.00 0.00 +0.044 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.301 0.605 -0.130 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -1.675 -0.643 -0.142 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.283 -0.744 -0.181 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.508 0.410 -0.204 0.00 0.00 -0.047 A ATOM 6 C LIG 1 -0.121 1.661 -0.199 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -1.517 1.758 -0.161 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 -3.666 0.558 -0.085 0.00 0.00 -0.489 OA BRANCH 8 9 ATOM 9 C LIG 1 -4.362 1.808 -0.082 0.00 0.00 +0.270 C BRANCH 9 10 ATOM 10 C LIG 1 -5.864 1.531 -0.022 0.00 0.00 +0.270 C BRANCH 10 11 ATOM 11 O LIG 1 -6.296 1.049 -1.307 0.00 0.00 -0.486 OA BRANCH 11 17 ATOM 12 C LIG 1 -11.924 0.245 -1.536 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -10.443 0.469 -1.444 0.00 0.00 -0.047 A ATOM 14 C LIG 1 -9.884 1.700 -1.811 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -8.500 1.895 -1.756 0.00 0.00 +0.084 A ATOM 16 CL LIG 1 -7.875 3.432 -2.241 0.00 0.00 -0.080 Cl ATOM 17 C LIG 1 -7.657 0.865 -1.325 0.00 0.00 +0.157 A ATOM 18 C LIG 1 -8.208 -0.380 -1.000 0.00 0.00 +0.084 A ATOM 19 CL LIG 1 -7.218 -1.716 -0.536 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 -9.593 -0.573 -1.054 0.00 0.00 +0.027 A ENDBRANCH 11 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 2.638 -0.230 1.077 0.00 0.00 +0.040 C BRANCH 21 22 ATOM 22 C LIG 1 4.112 -0.529 0.834 0.00 0.00 -0.008 A ATOM 23 C LIG 1 4.521 -1.846 0.599 0.00 0.00 +0.127 A ATOM 24 F LIG 1 3.619 -2.839 0.603 0.00 0.00 -0.205 F ATOM 25 C LIG 1 5.854 -2.166 0.347 0.00 0.00 +0.047 A ATOM 26 C LIG 1 6.829 -1.161 0.317 0.00 0.00 -0.014 A ATOM 27 C LIG 1 6.427 0.163 0.548 0.00 0.00 +0.009 A ATOM 28 C LIG 1 5.086 0.477 0.797 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 C LIG 1 8.240 -1.491 0.065 0.00 0.00 +0.001 A ATOM 30 C LIG 1 8.895 -1.197 -1.147 0.00 0.00 +0.049 A ATOM 31 CL LIG 1 8.077 -0.432 -2.467 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 10.242 -1.531 -1.333 0.00 0.00 +0.020 A ATOM 33 C LIG 1 10.956 -2.162 -0.316 0.00 0.00 +0.001 A ATOM 34 C LIG 1 10.326 -2.463 0.888 0.00 0.00 +0.001 A ATOM 35 C LIG 1 8.982 -2.131 1.075 0.00 0.00 +0.010 A ENDBRANCH 26 29 ENDBRANCH 21 22 BRANCH 21 36 ATOM 36 C LIG 1 2.376 0.734 2.263 0.00 0.00 +0.086 C BRANCH 36 37 ATOM 37 N LIG 1 2.964 0.271 3.523 0.00 0.00 -0.329 NA ATOM 38 H LIG 1 2.643 -0.677 3.720 0.00 0.00 +0.118 HD ATOM 39 H LIG 1 2.627 0.854 4.288 0.00 0.00 +0.118 HD ENDBRANCH 36 37 ENDBRANCH 21 36 ENDBRANCH 1 21 TORSDOF 11