REMARK Name = BDB018049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.359 0.259 -0.243 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 -0.813 -1.148 -0.056 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -1.657 -1.746 -1.165 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.912 -2.089 -0.648 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -3.905 -2.663 -1.413 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.610 -2.902 -2.755 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.356 -2.571 -3.297 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.806 -3.612 -3.770 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.990 -1.761 0.697 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -3.793 -1.881 1.295 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.365 -1.988 -2.499 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.810 -1.186 1.155 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.610 -0.791 2.295 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.479 -1.952 0.291 0.00 0.00 +0.069 C ATOM 15 C LIG 1 1.536 -1.195 -0.517 0.00 0.00 +0.104 C ATOM 16 C LIG 1 2.896 -1.161 0.132 0.00 0.00 +0.221 C ATOM 17 O LIG 1 3.718 -2.061 0.073 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 3.029 0.036 0.806 0.00 0.00 -0.295 N ATOM 19 C LIG 1 1.856 0.867 0.707 0.00 0.00 +0.127 C ATOM 20 C LIG 1 1.082 0.264 -0.470 0.00 0.00 +0.088 C ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 0.433 -3.466 0.097 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -0.297 -4.252 1.006 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -0.907 -3.655 2.040 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -0.396 -5.637 0.866 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -1.318 -6.568 1.984 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 0.251 -6.279 -0.185 0.00 0.00 +0.023 A ATOM 27 C LIG 1 1.001 -5.527 -1.086 0.00 0.00 +0.002 A ATOM 28 C LIG 1 1.094 -4.137 -0.945 0.00 0.00 +0.007 A ENDBRANCH 14 21 BRANCH 1 29 ATOM 29 C LIG 1 -1.097 1.159 -1.125 0.00 0.00 +0.121 C BRANCH 29 32 ATOM 30 C LIG 1 -4.072 2.306 0.991 0.00 0.00 +0.121 A ATOM 31 C LIG 1 -2.769 2.004 0.581 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -2.510 1.467 -0.690 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -3.586 1.261 -1.562 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -4.887 1.565 -1.163 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -5.130 2.088 0.110 0.00 0.00 +0.045 A BRANCH 30 36 ATOM 36 O LIG 1 -4.164 2.827 2.251 0.00 0.00 -0.492 OA BRANCH 36 38 ATOM 37 C LIG 1 -6.066 4.274 2.634 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -5.448 2.906 2.866 0.00 0.00 +0.225 C ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 18 39 ATOM 39 C LIG 1 4.171 0.394 1.622 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 C LIG 1 5.042 1.417 0.935 0.00 0.00 -0.030 A ATOM 41 C LIG 1 5.024 2.760 1.337 0.00 0.00 +0.006 A ATOM 42 C LIG 1 5.821 3.704 0.682 0.00 0.00 +0.015 A ATOM 43 C LIG 1 6.643 3.316 -0.383 0.00 0.00 +0.059 A ATOM 44 C LIG 1 6.662 1.978 -0.790 0.00 0.00 +0.015 A ATOM 45 C LIG 1 5.865 1.036 -0.135 0.00 0.00 +0.006 A BRANCH 43 46 ATOM 46 C LIG 1 7.469 4.354 -1.046 0.00 0.00 +0.337 C ATOM 47 O LIG 1 7.502 5.535 -0.752 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 O LIG 1 8.218 3.864 -2.050 0.00 0.00 -0.477 OA ATOM 49 H LIG 1 8.704 4.647 -2.382 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 18 39 TORSDOF 9