REMARK Name = BDB056004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.813 -0.767 0.267 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.168 -1.870 1.188 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.782 -2.736 0.802 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.666 -1.739 2.067 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.622 -0.997 -0.304 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -0.733 -2.316 -0.852 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.083 -2.401 -1.570 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.712 -0.812 0.770 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.146 -1.005 0.209 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.079 0.048 0.815 0.00 0.00 +0.217 C ATOM 11 N LIG 1 -5.114 0.429 -0.015 0.00 0.00 -0.312 N ATOM 12 H LIG 1 -5.278 -0.112 -0.854 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -3.934 0.501 1.947 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.184 1.298 0.456 0.00 0.00 +0.077 C ATOM 15 C LIG 1 -6.858 2.008 -0.718 0.00 0.00 +0.050 C ATOM 16 C LIG 1 -8.046 2.822 -0.227 0.00 0.00 +0.161 C ATOM 17 O LIG 1 -8.967 1.989 0.474 0.00 0.00 -0.380 OA ATOM 18 C LIG 1 -8.386 1.407 1.642 0.00 0.00 +0.161 C ATOM 19 C LIG 1 -7.216 0.510 1.267 0.00 0.00 +0.050 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 21 ATOM 20 C LIG 1 -4.068 -2.757 1.879 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -3.683 -2.450 0.426 0.00 0.00 -0.005 C ATOM 22 C LIG 1 -4.864 -2.780 -0.493 0.00 0.00 +0.008 C ENDBRANCH 9 21 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 1.860 -0.679 -0.894 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 N LIG 1 3.089 0.102 -0.609 0.00 0.00 -0.286 NA ATOM 25 C LIG 1 4.002 0.263 -1.772 0.00 0.00 +0.033 C ATOM 26 C LIG 1 4.590 -1.064 -2.303 0.00 0.00 +0.029 C ATOM 27 C LIG 1 3.287 0.974 -2.946 0.00 0.00 +0.029 C ATOM 28 C LIG 1 5.152 1.206 -1.327 0.00 0.00 +0.135 C ATOM 29 N LIG 1 5.886 0.711 -0.173 0.00 0.00 -0.267 N ATOM 30 C LIG 1 5.145 0.226 0.910 0.00 0.00 +0.234 C ATOM 31 O LIG 1 5.551 0.248 2.075 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 3.797 -0.433 0.584 0.00 0.00 +0.181 C BRANCH 29 33 ATOM 33 C LIG 1 7.232 1.152 0.038 0.00 0.00 +0.055 A ATOM 34 C LIG 1 8.214 0.303 0.589 0.00 0.00 +0.062 A ATOM 35 CL LIG 1 7.938 -1.385 0.873 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 9.517 0.771 0.806 0.00 0.00 +0.022 A ATOM 37 C LIG 1 9.863 2.077 0.463 0.00 0.00 +0.002 A ATOM 38 C LIG 1 8.912 2.914 -0.112 0.00 0.00 +0.002 A ATOM 39 C LIG 1 7.610 2.455 -0.330 0.00 0.00 +0.025 A ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11