REMARK Name = BDB056799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.049 -1.022 0.887 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.389 -0.346 0.956 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.051 -0.175 -0.437 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.396 0.420 -0.372 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.249 0.149 -1.450 0.00 0.00 +0.216 C ATOM 6 O LIG 1 2.937 -0.622 -2.358 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 2.540 1.623 0.445 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.887 1.480 1.813 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.443 1.012 1.681 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.600 0.853 -1.447 0.00 0.00 +0.097 C BRANCH 10 11 ATOM 11 C LIG 1 5.496 0.393 -2.599 0.00 0.00 +0.024 C BRANCH 11 12 ATOM 12 C LIG 1 6.793 1.196 -2.727 0.00 0.00 +0.081 C BRANCH 12 13 ATOM 13 N LIG 1 7.657 1.033 -1.557 0.00 0.00 -0.314 NA ATOM 14 H LIG 1 7.196 1.396 -0.725 0.00 0.00 +0.122 HD BRANCH 13 15 ATOM 15 C LIG 1 8.937 1.720 -1.748 0.00 0.00 +0.108 C BRANCH 15 16 ATOM 16 C LIG 1 9.863 1.532 -0.541 0.00 0.00 +0.171 C BRANCH 16 17 ATOM 17 O LIG 1 11.069 2.272 -0.713 0.00 0.00 -0.394 OA ATOM 18 H LIG 1 10.832 3.214 -0.755 0.00 0.00 +0.209 HD ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 19 C LIG 1 -2.719 -2.550 2.221 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -1.531 -1.749 2.172 0.00 0.00 -0.005 A ATOM 21 C LIG 1 -0.779 -1.650 3.369 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -1.173 -2.264 4.564 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -2.335 -3.011 4.604 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -3.087 -3.151 3.446 0.00 0.00 +0.131 A ATOM 25 F LIG 1 -4.204 -3.894 3.520 0.00 0.00 -0.205 F BRANCH 19 28 ATOM 26 C LIG 1 -5.686 -2.413 -0.151 0.00 0.00 -0.047 A ATOM 27 C LIG 1 -4.837 -2.162 0.937 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -3.600 -2.819 1.068 0.00 0.00 -0.015 A ATOM 29 C LIG 1 -3.261 -3.787 0.111 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -4.102 -4.052 -0.970 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -5.307 -3.365 -1.104 0.00 0.00 +0.003 A BRANCH 26 33 ATOM 32 C LIG 1 -8.116 -2.415 0.471 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -7.004 -1.692 -0.273 0.00 0.00 +0.032 C ENDBRANCH 26 33 ENDBRANCH 19 28 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -0.852 -2.100 -0.049 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -1.410 -1.948 -0.832 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -2.114 -0.034 0.308 0.00 0.00 +0.041 C BRANCH 36 37 ATOM 37 C LIG 1 -2.842 0.873 1.315 0.00 0.00 +0.022 C BRANCH 37 38 ATOM 38 C LIG 1 -3.853 1.801 0.637 0.00 0.00 +0.107 C BRANCH 38 39 ATOM 39 N LIG 1 -3.212 2.861 -0.106 0.00 0.00 -0.281 N ATOM 40 H LIG 1 -2.879 3.689 0.366 0.00 0.00 +0.152 HD ATOM 41 C LIG 1 -3.022 2.826 -1.453 0.00 0.00 +0.400 C ATOM 42 O LIG 1 -3.355 1.915 -2.195 0.00 0.00 -0.226 OA BRANCH 41 43 ATOM 43 O LIG 1 -2.388 3.960 -1.836 0.00 0.00 -0.454 OA ATOM 44 C LIG 1 -2.127 4.028 -3.239 0.00 0.00 +0.282 C ENDBRANCH 41 43 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 17