REMARK Name = BDB022829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.026 0.778 -4.133 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.448 0.672 -2.659 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -0.994 2.002 -2.099 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -1.843 1.581 -0.893 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.557 0.305 -1.378 0.00 0.00 +0.119 C ATOM 6 C LIG 1 -1.686 -0.261 -2.528 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.836 -0.609 -0.274 0.00 0.00 -0.338 N ATOM 8 C LIG 1 -3.997 -0.581 0.491 0.00 0.00 +0.057 A ATOM 9 C LIG 1 -3.901 -1.601 1.447 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -4.960 -1.808 2.353 0.00 0.00 +0.128 A ATOM 11 N LIG 1 -6.044 -1.002 2.304 0.00 0.00 -0.240 NA ATOM 12 C LIG 1 -6.103 -0.024 1.375 0.00 0.00 +0.115 A ATOM 13 C LIG 1 -2.644 -2.204 1.240 0.00 0.00 +0.152 A ATOM 14 F LIG 1 -2.137 -3.214 1.956 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -5.120 0.246 0.437 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -1.998 -1.585 0.204 0.00 0.00 +0.125 A BRANCH 10 17 ATOM 17 N LIG 1 -4.955 -2.793 3.328 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -4.038 -3.100 3.622 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -5.633 -2.586 4.051 0.00 0.00 +0.144 HD ENDBRANCH 10 17 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 O LIG 1 -1.841 2.641 -3.060 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -2.506 3.143 -2.545 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 O LIG 1 -2.771 2.621 -0.574 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 -2.324 3.230 0.043 0.00 0.00 +0.210 HD ENDBRANCH 4 22 BRANCH 2 24 ATOM 24 C LIG 1 0.725 0.109 -1.806 0.00 0.00 +0.014 C BRANCH 24 25 ATOM 25 C LIG 1 2.030 0.916 -1.874 0.00 0.00 +0.036 C BRANCH 25 26 ATOM 26 C LIG 1 3.065 0.354 -0.930 0.00 0.00 -0.043 A ATOM 27 C LIG 1 3.136 0.804 0.400 0.00 0.00 +0.032 A ATOM 28 C LIG 1 4.060 0.299 1.308 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.950 -0.700 0.872 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.881 -1.203 1.791 0.00 0.00 +0.036 A ATOM 31 C LIG 1 5.897 -0.707 3.088 0.00 0.00 +0.081 A ATOM 32 C LIG 1 4.971 0.278 3.441 0.00 0.00 +0.135 A ATOM 33 CL LIG 1 7.037 -1.338 4.217 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 4.879 -1.155 -0.452 0.00 0.00 +0.133 A ATOM 35 F LIG 1 5.718 -2.110 -0.879 0.00 0.00 -0.205 F ATOM 36 N LIG 1 4.072 0.776 2.566 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 3.948 -0.641 -1.349 0.00 0.00 +0.042 A BRANCH 32 38 ATOM 38 N LIG 1 4.950 0.861 4.708 0.00 0.00 -0.342 N ATOM 39 H LIG 1 4.969 0.167 5.448 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 4.149 1.483 4.760 0.00 0.00 +0.144 HD ENDBRANCH 32 38 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8