REMARK Name = BDB013102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.114 0.479 0.102 0.00 0.00 +0.046 A ATOM 2 C LIG 1 -0.449 -0.743 0.565 0.00 0.00 +0.173 A ATOM 3 N LIG 1 -1.778 -0.966 0.299 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -2.051 -2.198 0.817 0.00 0.00 +0.232 A ATOM 5 N LIG 1 -0.977 -2.689 1.392 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -2.595 -0.049 -0.376 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.075 1.075 -0.790 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.037 -1.771 1.231 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 -0.739 1.312 -0.535 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.166 1.589 0.794 0.00 0.00 +0.043 A ATOM 11 N LIG 1 3.449 1.017 1.790 0.00 0.00 -0.259 NA ATOM 12 C LIG 1 2.166 0.665 1.523 0.00 0.00 +0.119 A ATOM 13 C LIG 1 1.522 0.887 0.308 0.00 0.00 +0.005 A ATOM 14 C LIG 1 2.286 1.486 -0.699 0.00 0.00 +0.012 A ATOM 15 C LIG 1 3.612 1.847 -0.456 0.00 0.00 +0.024 A BRANCH 10 16 ATOM 16 C LIG 1 5.588 1.969 1.127 0.00 0.00 +0.071 C BRANCH 16 17 ATOM 17 C LIG 1 6.662 1.511 0.122 0.00 0.00 +0.091 C BRANCH 17 21 ATOM 18 F LIG 1 9.376 -1.772 -0.388 0.00 0.00 -0.204 F ATOM 19 C LIG 1 8.090 -1.733 -0.820 0.00 0.00 +0.262 C ATOM 20 C LIG 1 7.701 -0.297 -1.173 0.00 0.00 +0.160 C ATOM 21 N LIG 1 6.653 0.082 -0.200 0.00 0.00 -0.296 NA ATOM 22 C LIG 1 6.849 -0.801 0.955 0.00 0.00 +0.090 C ATOM 23 C LIG 1 7.161 -2.136 0.300 0.00 0.00 +0.092 C ATOM 24 F LIG 1 7.993 -2.569 -1.873 0.00 0.00 -0.204 F ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 6 25 ATOM 25 N LIG 1 -3.922 -0.356 -0.581 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -4.360 -1.078 -0.022 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -4.849 0.614 -1.131 0.00 0.00 +0.140 C BRANCH 27 28 ATOM 28 C LIG 1 -6.223 0.002 -1.186 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -7.145 0.156 -0.155 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -7.064 0.956 1.091 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -8.288 0.404 1.823 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -9.198 -0.167 0.858 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -8.400 -0.431 -0.225 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -8.796 -1.195 -1.303 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -7.881 -1.384 -2.338 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -6.606 -0.796 -2.279 0.00 0.00 +0.005 A ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 7