REMARK Name = BDB006977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.408 -0.345 -1.681 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.944 -0.639 -1.703 0.00 0.00 -0.269 N ATOM 3 C LIG 1 1.990 -0.302 -0.824 0.00 0.00 +0.047 A ATOM 4 C LIG 1 3.176 -0.891 -1.266 0.00 0.00 -0.001 A ATOM 5 C LIG 1 4.342 -0.669 -0.565 0.00 0.00 +0.120 A ATOM 6 N LIG 1 4.387 0.117 0.531 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 3.223 0.687 0.930 0.00 0.00 +0.222 A ATOM 8 C LIG 1 2.955 -1.741 -2.491 0.00 0.00 +0.009 C ATOM 9 C LIG 1 2.982 -3.227 -2.111 0.00 0.00 +0.017 C ATOM 10 C LIG 1 3.957 -1.454 -3.612 0.00 0.00 +0.017 C ATOM 11 C LIG 1 2.002 0.517 0.285 0.00 0.00 +0.091 A ATOM 12 C LIG 1 1.528 -1.293 -2.885 0.00 0.00 +0.124 C ATOM 13 O LIG 1 -1.076 -0.423 -2.717 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -1.047 0.044 -0.339 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -1.140 -3.382 0.801 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -2.355 -2.483 1.018 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -2.076 -1.581 2.157 0.00 0.00 -0.310 NA ATOM 18 H LIG 1 -2.108 -2.116 3.024 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.103 -0.526 2.194 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -3.139 0.360 0.903 0.00 0.00 +0.158 C ATOM 21 N LIG 1 -2.499 -0.266 -0.299 0.00 0.00 -0.280 NA ATOM 22 C LIG 1 -2.750 -1.726 -0.292 0.00 0.00 +0.104 C BRANCH 20 23 ATOM 23 C LIG 1 -4.607 0.770 0.578 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -4.852 1.595 -0.514 0.00 0.00 -0.296 N ATOM 25 C LIG 1 -6.236 1.929 -0.852 0.00 0.00 +0.136 C ATOM 26 C LIG 1 -6.380 2.317 -2.327 0.00 0.00 +0.179 C ATOM 27 O LIG 1 -5.564 3.433 -2.702 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -4.304 3.487 -2.020 0.00 0.00 +0.179 C ATOM 29 C LIG 1 -3.841 2.151 -1.418 0.00 0.00 +0.136 C ATOM 30 O LIG 1 -5.545 0.416 1.306 0.00 0.00 -0.274 OA ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 O LIG 1 3.202 1.537 2.034 0.00 0.00 -0.437 OA BRANCH 31 32 ATOM 32 C LIG 1 4.355 1.589 2.779 0.00 0.00 +0.149 A ATOM 33 C LIG 1 4.538 0.754 3.886 0.00 0.00 +0.083 A ATOM 34 CL LIG 1 3.354 -0.416 4.339 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 5.696 0.874 4.660 0.00 0.00 +0.024 A ATOM 36 C LIG 1 6.661 1.831 4.333 0.00 0.00 +0.002 A ATOM 37 C LIG 1 6.468 2.672 3.236 0.00 0.00 +0.004 A ATOM 38 C LIG 1 5.311 2.559 2.463 0.00 0.00 +0.048 A ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 5