REMARK Name = BDB050396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.568 -0.193 -0.567 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -2.815 -0.730 -0.269 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -3.000 -1.901 -1.076 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -1.858 -2.041 -1.863 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.683 -3.084 -2.782 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.723 -4.007 -2.914 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.892 -3.886 -2.173 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -2.556 -5.307 -4.031 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -4.046 -2.833 -1.262 0.00 0.00 +0.012 A ATOM 10 N LIG 1 -1.029 -0.996 -1.552 0.00 0.00 -0.348 N ATOM 11 H LIG 1 -0.113 -0.846 -1.955 0.00 0.00 +0.166 HD ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -3.830 -0.180 0.797 0.00 0.00 +0.080 A ATOM 13 N LIG 1 -4.220 1.131 0.986 0.00 0.00 -0.325 N ATOM 14 C LIG 1 -5.124 1.153 2.015 0.00 0.00 +0.200 A ATOM 15 N LIG 1 -5.381 -0.050 2.463 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -4.577 -0.892 1.728 0.00 0.00 +0.097 A BRANCH 16 17 ATOM 17 C LIG 1 -4.523 -2.310 2.042 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -3.304 -2.991 2.174 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.287 -4.353 2.482 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -4.486 -5.028 2.676 0.00 0.00 +0.123 A ATOM 21 F LIG 1 -4.467 -6.334 2.972 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.704 -4.367 2.575 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -5.722 -3.006 2.265 0.00 0.00 +0.013 A ENDBRANCH 16 17 BRANCH 13 24 ATOM 24 C LIG 1 -3.934 2.288 0.151 0.00 0.00 +0.158 C BRANCH 24 25 ATOM 25 C LIG 1 -5.170 2.808 -0.551 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -5.822 2.026 -1.519 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -6.959 2.509 -2.171 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -7.449 3.776 -1.863 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -8.848 4.371 -2.667 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -6.810 4.565 -0.909 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -5.673 4.083 -0.255 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 2 12 BRANCH 1 32 ATOM 32 C LIG 1 -0.824 0.899 0.020 0.00 0.00 +0.356 C ATOM 33 O LIG 1 -1.190 1.628 0.931 0.00 0.00 -0.243 OA BRANCH 32 34 ATOM 34 O LIG 1 0.383 1.007 -0.610 0.00 0.00 -0.460 OA BRANCH 34 35 ATOM 35 C LIG 1 1.223 2.053 -0.102 0.00 0.00 +0.232 C BRANCH 35 36 ATOM 36 C LIG 1 2.556 2.022 -0.845 0.00 0.00 +0.041 C BRANCH 36 37 ATOM 37 C LIG 1 3.330 0.724 -0.590 0.00 0.00 +0.003 C BRANCH 37 38 ATOM 38 C LIG 1 4.666 0.724 -1.336 0.00 0.00 +0.002 C BRANCH 38 39 ATOM 39 C LIG 1 5.433 -0.598 -1.214 0.00 0.00 +0.019 C BRANCH 39 40 ATOM 40 C LIG 1 5.886 -0.952 0.204 0.00 0.00 +0.104 C BRANCH 40 42 ATOM 41 C LIG 1 8.092 0.134 0.432 0.00 0.00 +0.214 C ATOM 42 N LIG 1 6.766 0.046 0.779 0.00 0.00 -0.315 N ATOM 43 H LIG 1 6.354 0.778 1.345 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 8.652 -0.633 -0.348 0.00 0.00 -0.276 OA BRANCH 41 45 ATOM 45 C LIG 1 8.813 1.298 1.077 0.00 0.00 +0.107 C BRANCH 45 46 ATOM 46 C LIG 1 10.285 1.315 0.687 0.00 0.00 +0.129 C BRANCH 46 48 ATOM 47 O LIG 1 10.836 2.997 -0.944 0.00 0.00 -0.251 OA ATOM 48 C LIG 1 10.473 1.854 -0.709 0.00 0.00 +0.305 C BRANCH 48 49 ATOM 49 O LIG 1 10.184 0.969 -1.686 0.00 0.00 -0.481 OA ATOM 50 H LIG 1 9.818 0.112 -1.353 0.00 0.00 +0.295 HD ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 17