REMARK Name = BDB042649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.531 0.120 -2.252 0.00 0.00 +0.216 C ATOM 2 N LIG 1 1.672 -0.652 -2.224 0.00 0.00 -0.292 N ATOM 3 C LIG 1 2.069 -1.583 -1.172 0.00 0.00 +0.094 C ATOM 4 C LIG 1 2.667 -0.769 0.013 0.00 0.00 +0.129 C ATOM 5 N LIG 1 3.797 0.094 -0.436 0.00 0.00 -0.312 N ATOM 6 C LIG 1 3.596 0.786 -1.740 0.00 0.00 +0.129 C ATOM 7 C LIG 1 3.159 -2.405 -1.874 0.00 0.00 +0.026 C ATOM 8 C LIG 1 3.731 -1.455 -2.943 0.00 0.00 +0.026 C ATOM 9 C LIG 1 2.924 -0.160 -2.779 0.00 0.00 +0.094 C ATOM 10 O LIG 1 0.472 1.166 -2.896 0.00 0.00 -0.276 OA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.347 0.869 0.596 0.00 0.00 +0.121 A ATOM 12 N LIG 1 3.832 0.758 1.844 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 4.381 1.494 2.842 0.00 0.00 +0.151 A ATOM 14 C LIG 1 5.450 2.346 2.664 0.00 0.00 +0.142 A ATOM 15 F LIG 1 5.951 3.045 3.688 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.999 2.454 1.403 0.00 0.00 +0.043 A ATOM 17 C LIG 1 5.446 1.704 0.362 0.00 0.00 +0.046 A ENDBRANCH 5 11 BRANCH 1 18 ATOM 18 C LIG 1 -0.651 -0.416 -1.467 0.00 0.00 +0.102 C BRANCH 18 19 ATOM 19 C LIG 1 -1.896 0.450 -1.665 0.00 0.00 +0.062 C BRANCH 19 27 ATOM 20 C LIG 1 -4.548 1.860 2.749 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -5.157 0.614 2.166 0.00 0.00 -0.040 A ATOM 22 C LIG 1 -4.662 0.009 0.991 0.00 0.00 -0.008 A ATOM 23 C LIG 1 -5.288 -1.158 0.505 0.00 0.00 +0.049 A ATOM 24 C LIG 1 -4.774 -1.800 -0.730 0.00 0.00 +0.257 A ATOM 25 N LIG 1 -3.691 -1.197 -1.328 0.00 0.00 -0.326 N ATOM 26 H LIG 1 -3.372 -1.644 -2.180 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 -3.066 -0.065 -0.864 0.00 0.00 +0.020 A ATOM 28 O LIG 1 -5.283 -2.813 -1.194 0.00 0.00 -0.267 OA ATOM 29 C LIG 1 -6.384 -1.723 1.162 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -6.857 -1.118 2.313 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -7.906 -1.647 2.955 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -3.512 0.546 0.246 0.00 0.00 +0.030 A ATOM 33 C LIG 1 -6.261 0.035 2.817 0.00 0.00 +0.042 A ENDBRANCH 19 27 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 4