REMARK Name = BDB062678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.163 0.025 0.156 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.322 0.455 0.066 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.115 -0.859 -0.380 0.00 0.00 +0.038 C ATOM 4 C LIG 1 0.024 -1.977 -0.355 0.00 0.00 +0.068 C ATOM 5 N LIG 1 1.254 -1.224 -0.626 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 2.086 -1.758 -0.416 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.754 1.272 1.286 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -0.614 0.842 2.611 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -0.076 -0.358 2.864 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -1.030 1.635 3.685 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -0.865 1.067 5.302 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -1.586 2.891 3.458 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -1.720 3.352 2.152 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -1.305 2.553 1.082 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -1.563 -0.842 -1.893 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -2.651 -1.599 -2.372 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -3.348 -2.406 -1.564 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -3.042 -1.588 -3.712 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -2.330 -0.832 -4.629 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -2.798 -0.822 -6.284 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -1.222 -0.106 -4.217 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.839 -0.121 -2.870 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.445 0.625 -0.443 0.00 0.00 -0.281 N ATOM 24 H LIG 1 3.609 -0.332 -0.153 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.138 1.082 -0.419 0.00 0.00 +0.235 C ATOM 26 O LIG 1 1.771 2.202 -0.764 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.814 0.558 -0.837 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.606 1.289 -0.887 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.613 2.601 -1.364 0.00 0.00 +0.028 A ATOM 30 C LIG 1 5.807 3.188 -1.790 0.00 0.00 +0.017 A ATOM 31 C LIG 1 7.004 2.467 -1.743 0.00 0.00 +0.062 A ATOM 32 C LIG 1 7.008 1.149 -1.265 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 6.893 -1.503 -0.289 0.00 0.00 +0.277 C ATOM 34 O LIG 1 5.702 -0.727 -0.352 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 8.243 3.136 -2.209 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.323 4.268 -2.646 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 9.332 2.352 -2.107 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 10.056 2.920 -2.447 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.283 -1.207 0.598 0.00 0.00 +0.118 C BRANCH 39 40 ATOM 40 N LIG 1 -3.429 -0.321 0.805 0.00 0.00 -0.310 N ATOM 41 H LIG 1 -4.074 -0.646 1.512 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -3.860 0.728 0.029 0.00 0.00 +0.244 C ATOM 43 O LIG 1 -3.315 1.153 -0.978 0.00 0.00 -0.270 OA BRANCH 42 44 ATOM 44 C LIG 1 -5.110 1.394 0.491 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -5.982 1.917 -0.472 0.00 0.00 +0.014 A ATOM 46 C LIG 1 -7.157 2.564 -0.078 0.00 0.00 +0.016 A ATOM 47 C LIG 1 -7.461 2.703 1.282 0.00 0.00 +0.059 A ATOM 48 C LIG 1 -6.579 2.195 2.246 0.00 0.00 +0.016 A ATOM 49 C LIG 1 -5.404 1.546 1.853 0.00 0.00 +0.014 A BRANCH 47 50 ATOM 50 C LIG 1 -8.715 3.402 1.655 0.00 0.00 +0.337 C ATOM 51 O LIG 1 -9.528 3.870 0.879 0.00 0.00 -0.245 OA BRANCH 50 52 ATOM 52 O LIG 1 -8.891 3.482 2.986 0.00 0.00 -0.477 OA ATOM 53 H LIG 1 -9.739 3.964 3.081 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 47 50 ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 54 ATOM 54 C LIG 1 0.107 -2.882 0.903 0.00 0.00 +0.025 C BRANCH 54 55 ATOM 55 C LIG 1 1.160 -4.037 0.961 0.00 0.00 -0.036 C ATOM 56 C LIG 1 0.673 -5.050 2.026 0.00 0.00 +0.010 C ATOM 57 C LIG 1 2.547 -3.545 1.417 0.00 0.00 +0.010 C ATOM 58 C LIG 1 1.290 -4.777 -0.378 0.00 0.00 +0.010 C ENDBRANCH 54 55 ENDBRANCH 4 54 TORSDOF 14