REMARK Name = BDB051926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.069 -2.316 1.367 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -3.365 -3.090 1.417 0.00 0.00 +0.121 C ATOM 3 N LIG 1 -4.267 -2.819 0.292 0.00 0.00 -0.312 NA ATOM 4 H LIG 1 -4.613 -1.862 0.379 0.00 0.00 +0.122 HD ATOM 5 C LIG 1 -3.522 -2.943 -0.963 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -2.399 -1.902 -1.048 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -1.588 -1.766 0.235 0.00 0.00 -0.030 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 -0.304 -1.035 0.088 0.00 0.00 -0.021 A ATOM 9 C LIG 1 0.896 -1.534 0.607 0.00 0.00 +0.008 A ATOM 10 C LIG 1 2.106 -0.856 0.408 0.00 0.00 +0.004 A ATOM 11 C LIG 1 2.147 0.334 -0.326 0.00 0.00 -0.047 A ATOM 12 C LIG 1 0.956 0.833 -0.856 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -0.249 0.154 -0.656 0.00 0.00 +0.008 A BRANCH 11 14 ATOM 14 C LIG 1 3.457 1.039 -0.573 0.00 0.00 +0.038 C BRANCH 14 15 ATOM 15 C LIG 1 4.310 0.350 -1.644 0.00 0.00 +0.046 C BRANCH 15 16 ATOM 16 C LIG 1 3.777 0.554 -3.062 0.00 0.00 +0.229 C BRANCH 16 17 ATOM 17 O LIG 1 3.958 1.930 -3.430 0.00 0.00 -0.488 OA BRANCH 17 18 ATOM 18 C LIG 1 3.422 2.168 -4.670 0.00 0.00 +0.177 A ATOM 19 C LIG 1 4.185 2.050 -5.833 0.00 0.00 +0.120 A ATOM 20 CL LIG 1 5.840 1.564 -5.777 0.00 0.00 -0.077 Cl ATOM 21 C LIG 1 3.599 2.356 -7.064 0.00 0.00 +0.145 A ATOM 22 F LIG 1 4.309 2.251 -8.200 0.00 0.00 -0.204 F ATOM 23 C LIG 1 2.277 2.793 -7.148 0.00 0.00 +0.043 A ATOM 24 C LIG 1 1.530 2.940 -5.984 0.00 0.00 +0.045 A ATOM 25 C LIG 1 2.106 2.632 -4.754 0.00 0.00 +0.166 A ATOM 26 F LIG 1 1.385 2.801 -3.635 0.00 0.00 -0.202 F ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 8 BRANCH 1 28 ATOM 27 O LIG 1 -0.598 -3.215 2.943 0.00 0.00 -0.270 OA ATOM 28 C LIG 1 -1.383 -2.302 2.693 0.00 0.00 +0.245 C ATOM 29 N LIG 1 -1.767 -1.321 3.606 0.00 0.00 -0.290 N BRANCH 29 30 ATOM 30 C LIG 1 -1.381 -1.431 5.000 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -1.322 -2.734 5.758 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -2.426 -1.756 6.044 0.00 0.00 +0.024 C ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 -2.606 -0.159 3.261 0.00 0.00 +0.145 C BRANCH 33 34 ATOM 34 C LIG 1 -1.870 0.998 2.604 0.00 0.00 -0.010 A ATOM 35 C LIG 1 -2.481 1.821 1.634 0.00 0.00 +0.064 A ATOM 36 CL LIG 1 -4.082 1.466 1.073 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -1.793 2.927 1.105 0.00 0.00 +0.060 A ATOM 38 CL LIG 1 -2.477 3.963 -0.099 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -0.502 3.229 1.538 0.00 0.00 +0.021 A ATOM 40 C LIG 1 0.111 2.429 2.491 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -0.568 1.330 3.017 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 1 28 TORSDOF 10