REMARK Name = BDB005688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.184 -1.270 0.329 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.544 -0.064 0.538 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.461 0.947 0.298 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.579 0.263 -0.182 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.711 0.955 -0.607 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.632 2.329 -0.509 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.566 3.017 -0.023 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.467 2.343 0.409 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.388 -1.091 -0.153 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 -1.720 -5.291 -1.778 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -1.675 -4.430 -0.523 0.00 0.00 +0.133 C ATOM 12 O LIG 1 -1.484 -5.314 0.598 0.00 0.00 -0.373 OA ATOM 13 C LIG 1 -0.827 -4.681 1.706 0.00 0.00 +0.182 C ATOM 14 C LIG 1 -1.093 -3.161 1.796 0.00 0.00 +0.099 C ATOM 15 C LIG 1 -0.425 -2.596 3.049 0.00 0.00 +0.030 C ATOM 16 N LIG 1 -0.569 -2.462 0.574 0.00 0.00 -0.294 N ATOM 17 C LIG 1 -0.564 -3.366 -0.616 0.00 0.00 +0.139 C ENDBRANCH 1 16 BRANCH 6 18 ATOM 18 C LIG 1 -4.768 3.162 -0.938 0.00 0.00 +0.201 A ATOM 19 N LIG 1 -4.684 4.493 -0.816 0.00 0.00 -0.270 N ATOM 20 H LIG 1 -3.910 5.019 -0.447 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -5.838 4.997 -1.273 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -6.137 6.179 -1.321 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -6.634 3.954 -1.682 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -5.885 2.755 -1.442 0.00 0.00 -0.053 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 -0.410 3.164 0.973 0.00 0.00 +0.022 A ATOM 26 C LIG 1 0.330 4.051 0.178 0.00 0.00 +0.033 A ATOM 27 C LIG 1 1.328 4.831 0.755 0.00 0.00 +0.060 A ATOM 28 CL LIG 1 2.262 5.901 -0.207 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 1.554 4.715 2.117 0.00 0.00 +0.130 A ATOM 30 N LIG 1 0.852 3.887 2.925 0.00 0.00 -0.261 NA ATOM 31 C LIG 1 -0.121 3.150 2.337 0.00 0.00 +0.120 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 0.852 0.075 0.915 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.778 0.585 -0.209 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.963 -0.433 -1.353 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.175 -1.332 -1.137 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.487 -0.526 -1.075 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.214 -0.536 -2.420 0.00 0.00 +0.007 C ATOM 38 C LIG 1 4.265 0.923 -0.604 0.00 0.00 +0.003 C ATOM 39 C LIG 1 3.129 1.006 0.407 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5