REMARK Name = BDB019927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.445 -0.822 0.401 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -0.161 -1.073 -0.107 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.728 -0.018 -0.349 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.320 1.301 -0.114 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -0.956 1.576 0.400 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.827 0.505 0.655 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -1.351 -2.482 2.901 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -2.362 -2.725 1.810 0.00 0.00 -0.042 A ATOM 9 C LIG 1 -2.381 -1.923 0.640 0.00 0.00 -0.004 A ATOM 10 C LIG 1 -3.357 -2.200 -0.347 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -4.258 -3.240 -0.151 0.00 0.00 +0.066 A ATOM 12 N LIG 1 -5.057 -3.246 -1.265 0.00 0.00 -0.277 N ATOM 13 H LIG 1 -5.828 -3.872 -1.469 0.00 0.00 +0.189 HD ATOM 14 N LIG 1 -4.751 -2.299 -2.167 0.00 0.00 -0.181 NA ATOM 15 C LIG 1 -4.254 -4.046 0.987 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -3.714 -1.668 -1.611 0.00 0.00 +0.143 A ATOM 17 C LIG 1 -3.289 -3.769 1.960 0.00 0.00 +0.006 A ENDBRANCH 1 9 BRANCH 3 18 ATOM 18 C LIG 1 2.103 -0.251 -0.877 0.00 0.00 +0.244 C ATOM 19 N LIG 1 2.665 -1.482 -0.610 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.231 -2.084 0.073 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.691 0.641 -1.478 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 4.037 -1.770 -0.961 0.00 0.00 +0.140 C BRANCH 22 23 ATOM 23 C LIG 1 4.950 -1.531 0.216 0.00 0.00 -0.029 A ATOM 24 C LIG 1 5.290 -2.579 1.085 0.00 0.00 +0.026 A ATOM 25 C LIG 1 6.112 -2.346 2.194 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 6.478 -3.692 3.215 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 6.598 -1.059 2.445 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 7.614 -0.699 3.795 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 6.257 -0.010 1.588 0.00 0.00 +0.022 A ATOM 30 C LIG 1 5.435 -0.244 0.483 0.00 0.00 +0.007 A ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 31 ATOM 31 C LIG 1 -1.404 3.001 0.640 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -1.817 3.637 -0.592 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -1.050 4.537 -1.345 0.00 0.00 +0.204 A ATOM 34 N LIG 1 0.125 5.007 -1.128 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 0.503 4.625 -0.264 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 -1.860 4.839 -2.444 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -1.402 5.623 -3.563 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -3.038 4.113 -2.380 0.00 0.00 +0.106 A ATOM 39 C LIG 1 -3.019 3.392 -1.252 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 6