REMARK Name = BDB064982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.185 0.142 1.014 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.904 0.520 0.590 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.812 -0.301 0.841 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.959 -1.442 1.540 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.175 -1.819 1.996 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.302 -1.044 1.742 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.535 0.035 0.345 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.618 -0.724 0.539 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.821 -1.760 1.145 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.699 -0.028 -0.171 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.032 -0.384 -0.268 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.880 0.446 -1.013 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.355 1.611 -1.624 0.00 0.00 +0.017 A ATOM 14 C LIG 1 1.996 1.964 -1.511 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.177 1.112 -0.774 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.286 1.204 -0.481 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 1.448 3.196 -2.180 0.00 0.00 +0.418 C ATOM 18 F LIG 1 0.609 3.898 -1.370 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.409 4.076 -2.573 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.730 2.898 -3.296 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.352 0.121 -1.143 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.137 1.030 -0.312 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 5.899 0.877 0.667 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 7.587 0.890 -0.516 0.00 0.00 +0.121 C BRANCH 24 25 ATOM 25 C LIG 1 8.184 -0.421 0.008 0.00 0.00 +0.124 C ATOM 26 C LIG 1 9.731 -0.394 0.193 0.00 0.00 +0.042 C ATOM 27 C LIG 1 9.522 -1.242 1.462 0.00 0.00 +0.006 C ATOM 28 C LIG 1 8.103 -0.648 1.546 0.00 0.00 +0.042 C ATOM 29 F LIG 1 7.744 -1.464 -0.743 0.00 0.00 -0.241 F ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 30 C LIG 1 -5.695 1.331 -0.651 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -5.374 0.954 0.678 0.00 0.00 -0.007 A ATOM 32 C LIG 1 -6.223 1.393 1.713 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -7.345 2.186 1.448 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -7.641 2.565 0.138 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -6.815 2.142 -0.905 0.00 0.00 +0.031 A BRANCH 30 38 ATOM 36 C LIG 1 -5.441 -1.532 -1.910 0.00 0.00 +0.152 C ATOM 37 N LIG 1 -4.753 -0.334 -2.311 0.00 0.00 -0.317 N ATOM 38 C LIG 1 -4.874 0.932 -1.793 0.00 0.00 +0.164 A ATOM 39 N LIG 1 -4.082 1.735 -2.481 0.00 0.00 -0.129 NA ATOM 40 N LIG 1 -3.418 0.988 -3.424 0.00 0.00 -0.138 NA ATOM 41 C LIG 1 -3.834 -0.251 -3.312 0.00 0.00 +0.225 A ENDBRANCH 30 38 BRANCH 34 42 ATOM 42 C LIG 1 -8.786 3.384 -0.133 0.00 0.00 +0.099 C ATOM 43 N LIG 1 -9.721 4.036 -0.348 0.00 0.00 -0.191 NA ENDBRANCH 34 42 ENDBRANCH 1 31 BRANCH 5 44 ATOM 44 C LIG 1 -3.285 -3.103 2.784 0.00 0.00 +0.038 C ATOM 45 C LIG 1 -3.998 -4.298 2.190 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.507 -4.324 2.348 0.00 0.00 +0.010 C ENDBRANCH 5 44 TORSDOF 10