REMARK Name = BDB040210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.573 -0.527 -0.428 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.515 -0.664 -1.297 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.605 -1.171 -2.400 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.670 -0.037 -0.642 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.969 0.073 -1.103 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.902 0.722 -0.283 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.493 1.230 0.975 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.165 1.111 1.427 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.263 0.464 0.589 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.191 0.180 0.787 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.244 -1.216 0.141 0.00 0.00 -0.039 A ATOM 12 C LIG 1 2.913 -0.757 0.295 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.893 -1.013 -0.642 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.229 -1.756 -1.775 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.528 -2.228 -1.963 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.516 -1.962 -1.018 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.398 -0.876 1.219 0.00 0.00 +0.013 C ATOM 18 C LIG 1 4.955 -0.950 2.723 0.00 0.00 +0.087 C ATOM 19 C LIG 1 6.303 -1.618 3.057 0.00 0.00 +0.251 C ATOM 20 F LIG 1 7.265 -0.773 3.492 0.00 0.00 -0.206 F ATOM 21 F LIG 1 6.242 -2.629 3.952 0.00 0.00 -0.206 F ATOM 22 C LIG 1 6.395 -2.035 1.578 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 6.053 0.486 0.876 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 5.181 1.956 -1.747 0.00 0.00 +0.151 C ATOM 25 N LIG 1 6.342 1.125 -1.575 0.00 0.00 -0.320 N ATOM 26 C LIG 1 6.757 0.478 -0.439 0.00 0.00 +0.134 A ATOM 27 N LIG 1 7.876 -0.163 -0.712 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 8.184 0.049 -2.033 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 7.255 0.825 -2.538 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -1.733 1.644 2.767 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -0.669 2.489 2.660 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.699 2.336 3.426 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -1.331 0.652 3.608 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -5.347 0.858 -0.721 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 -6.188 -0.041 0.063 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 -5.802 -0.984 -0.006 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -7.648 0.001 -0.140 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -8.222 1.430 -0.090 0.00 0.00 +0.059 C ATOM 39 C LIG 1 -8.339 1.423 -1.631 0.00 0.00 +0.170 C ATOM 40 F LIG 1 -9.544 1.783 -2.127 0.00 0.00 -0.245 F ATOM 41 C LIG 1 -8.048 -0.095 -1.624 0.00 0.00 +0.059 C ATOM 42 C LIG 1 -8.335 -0.994 0.784 0.00 0.00 +0.028 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8