REMARK Name = BDB038618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.766 -0.712 -0.630 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.495 -0.263 -1.015 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.358 -0.968 -0.632 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.462 -2.082 0.112 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -2.676 -2.558 0.480 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.839 -1.889 0.118 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.072 -0.523 -1.009 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.120 -1.172 -0.683 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.353 -2.183 -0.050 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.203 -0.374 -1.276 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.567 -0.595 -1.228 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.408 0.331 -1.862 0.00 0.00 -0.021 A ATOM 13 C LIG 1 3.843 1.442 -2.534 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.451 1.652 -2.576 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.645 0.718 -1.931 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.157 0.670 -1.798 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 1.847 2.843 -3.269 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.190 3.657 -2.398 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.752 3.626 -3.912 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.924 2.482 -4.202 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.907 0.134 -1.843 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 6.401 -0.105 -0.525 0.00 0.00 -0.372 OA BRANCH 22 23 ATOM 23 C LIG 1 6.414 1.077 0.288 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 C LIG 1 7.199 0.760 1.563 0.00 0.00 +0.089 C ATOM 25 C LIG 1 7.160 1.877 2.640 0.00 0.00 +0.037 C ATOM 26 C LIG 1 6.989 0.773 3.700 0.00 0.00 +0.006 C ATOM 27 C LIG 1 6.451 -0.143 2.586 0.00 0.00 +0.037 C BRANCH 24 28 ATOM 28 O LIG 1 8.528 0.305 1.207 0.00 0.00 -0.386 OA ATOM 29 H LIG 1 8.355 -0.453 0.615 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 30 C LIG 1 -5.924 0.520 -0.072 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -4.981 0.036 -1.012 0.00 0.00 -0.007 A ATOM 32 C LIG 1 -5.234 0.262 -2.380 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -6.380 0.937 -2.811 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -7.310 1.397 -1.880 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -7.083 1.185 -0.519 0.00 0.00 +0.031 A BRANCH 30 38 ATOM 36 C LIG 1 -3.723 1.731 1.844 0.00 0.00 +0.152 C ATOM 37 N LIG 1 -4.805 0.848 2.186 0.00 0.00 -0.317 N ATOM 38 C LIG 1 -5.784 0.330 1.373 0.00 0.00 +0.164 A ATOM 39 N LIG 1 -6.619 -0.360 2.129 0.00 0.00 -0.129 NA ATOM 40 N LIG 1 -6.165 -0.329 3.425 0.00 0.00 -0.138 NA ATOM 41 C LIG 1 -5.074 0.397 3.444 0.00 0.00 +0.225 A ENDBRANCH 30 38 BRANCH 34 42 ATOM 42 C LIG 1 -8.491 2.082 -2.319 0.00 0.00 +0.099 C ATOM 43 N LIG 1 -9.436 2.645 -2.686 0.00 0.00 -0.191 NA ENDBRANCH 34 42 ENDBRANCH 1 31 BRANCH 5 44 ATOM 44 C LIG 1 -2.736 -3.817 1.311 0.00 0.00 +0.038 C ATOM 45 C LIG 1 -3.286 -5.094 0.717 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -1.816 -4.974 0.987 0.00 0.00 +0.010 C ENDBRANCH 5 44 TORSDOF 11