REMARK Name = BDB039563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.626 -0.910 -0.819 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 -1.729 -1.761 -1.632 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.393 -1.117 -2.046 0.00 0.00 +0.274 C ATOM 4 F LIG 1 0.358 -2.026 -2.717 0.00 0.00 -0.203 F ATOM 5 F LIG 1 -0.656 -0.117 -2.933 0.00 0.00 -0.203 F ATOM 6 C LIG 1 0.358 -0.567 -0.834 0.00 0.00 +0.098 C ATOM 7 C LIG 1 1.644 0.152 -1.120 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.934 1.134 -2.071 0.00 0.00 +0.009 A ATOM 9 C LIG 1 3.214 1.698 -2.094 0.00 0.00 +0.014 A ATOM 10 C LIG 1 4.138 1.259 -1.152 0.00 0.00 +0.045 A ATOM 11 C LIG 1 5.527 1.685 -0.951 0.00 0.00 +0.248 C ATOM 12 O LIG 1 6.119 2.491 -1.643 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 6.002 0.998 0.158 0.00 0.00 -0.281 N ATOM 14 C LIG 1 5.040 0.014 0.648 0.00 0.00 +0.148 C ATOM 15 C LIG 1 3.853 0.284 -0.201 0.00 0.00 +0.024 A ATOM 16 C LIG 1 2.604 -0.270 -0.202 0.00 0.00 +0.130 A ATOM 17 O LIG 1 2.162 -1.231 0.663 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 0.952 -1.710 0.023 0.00 0.00 +0.246 C ATOM 19 C LIG 1 -0.580 0.342 -0.009 0.00 0.00 +0.036 C ATOM 20 C LIG 1 -1.912 -0.341 0.335 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 7.418 0.976 0.504 0.00 0.00 +0.163 C ATOM 22 C LIG 1 8.145 -0.240 -0.095 0.00 0.00 +0.240 C ATOM 23 O LIG 1 7.670 -0.984 -0.950 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 9.408 -0.471 0.401 0.00 0.00 -0.255 N ATOM 25 H LIG 1 9.873 -1.282 0.014 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 9.876 -0.073 1.627 0.00 0.00 +0.219 C ATOM 27 O LIG 1 10.851 -0.614 2.139 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 9.144 1.070 2.291 0.00 0.00 +0.098 C ATOM 29 C LIG 1 7.651 1.002 2.012 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 -3.286 0.118 -1.648 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 -4.454 0.786 -0.950 0.00 0.00 -0.033 A ATOM 32 C LIG 1 -5.514 0.016 -0.437 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -6.606 0.617 0.205 0.00 0.00 -0.015 A ATOM 34 C LIG 1 -6.628 2.013 0.326 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -5.586 2.789 -0.186 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.505 2.179 -0.822 0.00 0.00 +0.005 A BRANCH 33 37 ATOM 37 C LIG 1 -7.695 -0.179 0.746 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -8.102 -1.409 0.268 0.00 0.00 +0.116 A ATOM 39 N LIG 1 -9.155 -1.796 1.045 0.00 0.00 -0.274 N ATOM 40 C LIG 1 -9.918 -3.014 0.929 0.00 0.00 +0.172 C ATOM 41 N LIG 1 -9.472 -0.905 2.001 0.00 0.00 -0.179 NA ATOM 42 C LIG 1 -8.585 0.077 1.816 0.00 0.00 +0.142 A ENDBRANCH 33 37 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 4