REMARK Name = BDB023537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.904 0.686 0.176 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.920 1.379 0.907 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.588 1.169 0.585 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.609 1.731 1.222 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.702 1.188 0.577 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.325 0.270 -0.492 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.575 2.492 2.169 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.176 0.303 -0.422 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.121 -0.377 -1.151 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.760 -1.234 -2.114 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.474 -0.188 -0.861 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.860 0.706 -1.866 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.383 1.873 -2.499 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.892 2.289 -3.732 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.893 1.548 -4.351 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.536 2.069 -5.858 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.378 0.388 -3.757 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.866 -0.029 -2.524 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.396 0.813 0.487 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.807 2.075 1.255 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 6.126 -3.715 1.903 0.00 0.00 +0.172 C ATOM 22 N LIG 1 5.479 -2.425 1.866 0.00 0.00 -0.274 N ATOM 23 N LIG 1 4.793 -1.998 2.938 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 4.338 -0.800 2.565 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.725 -0.447 1.247 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.472 -1.537 0.832 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 5.092 0.860 -0.766 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 6.040 0.825 -0.554 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.801 -1.051 -0.203 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.592 -1.564 1.111 0.00 0.00 +0.179 C BRANCH 30 31 ATOM 31 C LIG 1 -1.700 -3.082 1.128 0.00 0.00 +0.070 C ATOM 32 C LIG 1 -0.776 -3.863 0.199 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -2.244 -3.821 -0.093 0.00 0.00 +0.019 C BRANCH 31 34 ATOM 34 C LIG 1 -2.033 -3.669 2.464 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -3.193 -3.820 2.820 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 -0.966 -3.998 3.243 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -0.010 -3.925 2.924 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -1.154 -4.441 4.133 0.00 0.00 +0.145 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 39 ATOM 39 C LIG 1 -3.074 1.574 0.868 0.00 0.00 +0.166 C BRANCH 39 40 ATOM 40 C LIG 1 -3.612 2.683 -0.018 0.00 0.00 +0.059 A ATOM 41 N LIG 1 -2.814 3.760 -0.254 0.00 0.00 -0.255 NA ATOM 42 C LIG 1 -3.308 4.739 -1.047 0.00 0.00 +0.149 A ATOM 43 C LIG 1 -4.568 4.699 -1.614 0.00 0.00 +0.141 A ATOM 44 F LIG 1 -4.997 5.696 -2.396 0.00 0.00 -0.204 F ATOM 45 C LIG 1 -5.384 3.610 -1.355 0.00 0.00 +0.042 A ATOM 46 C LIG 1 -4.904 2.586 -0.541 0.00 0.00 +0.028 A ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 10