REMARK Name = BDB019988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.344 0.559 -0.607 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.368 1.412 -1.036 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.701 0.980 -1.051 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -2.981 -0.338 -0.659 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.971 -1.204 -0.208 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.644 -0.748 -0.201 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.787 1.892 -1.441 0.00 0.00 -0.000 A ATOM 8 C LIG 1 -4.726 2.385 -0.504 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -5.750 3.247 -0.917 0.00 0.00 +0.057 A ATOM 10 C LIG 1 -5.838 3.621 -2.252 0.00 0.00 +0.125 A ATOM 11 F LIG 1 -6.818 4.447 -2.640 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.926 3.155 -3.188 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -3.904 2.295 -2.785 0.00 0.00 +0.012 A BRANCH 8 14 ATOM 14 C LIG 1 -4.647 2.033 0.888 0.00 0.00 +0.100 C ATOM 15 N LIG 1 -4.582 1.752 2.013 0.00 0.00 -0.191 NA ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 N LIG 1 1.893 0.586 0.349 0.00 0.00 -0.304 N ATOM 17 H LIG 1 1.548 -0.035 1.064 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 1.050 1.079 -0.621 0.00 0.00 +0.245 C ATOM 19 O LIG 1 1.376 1.924 -1.446 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 3.293 0.962 0.411 0.00 0.00 +0.107 C BRANCH 20 27 ATOM 21 C LIG 1 7.298 0.215 -2.574 0.00 0.00 +0.047 C ATOM 22 C LIG 1 6.114 -0.331 -1.836 0.00 0.00 -0.015 A ATOM 23 C LIG 1 5.855 -1.701 -1.834 0.00 0.00 +0.126 A ATOM 24 F LIG 1 6.657 -2.534 -2.513 0.00 0.00 -0.205 F ATOM 25 C LIG 1 4.776 -2.230 -1.137 0.00 0.00 +0.039 A ATOM 26 C LIG 1 3.935 -1.383 -0.415 0.00 0.00 +0.008 A ATOM 27 C LIG 1 4.172 0.002 -0.380 0.00 0.00 -0.027 A ATOM 28 C LIG 1 5.273 0.513 -1.097 0.00 0.00 +0.011 A ENDBRANCH 20 27 BRANCH 20 29 ATOM 29 C LIG 1 3.671 1.111 1.868 0.00 0.00 +0.014 C ATOM 30 C LIG 1 5.015 0.736 2.452 0.00 0.00 +0.006 C ATOM 31 C LIG 1 3.792 -0.058 2.822 0.00 0.00 +0.006 C ENDBRANCH 20 29 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 5 32 ATOM 32 C LIG 1 -2.309 -2.609 0.246 0.00 0.00 +0.142 C BRANCH 32 33 ATOM 33 N LIG 1 -3.314 -2.623 1.295 0.00 0.00 -0.305 N ATOM 34 C LIG 1 -4.631 -2.862 1.042 0.00 0.00 +0.149 C ATOM 35 N LIG 1 -5.181 -3.249 -0.047 0.00 0.00 -0.280 NA ATOM 36 H LIG 1 -6.187 -3.322 0.146 0.00 0.00 +0.189 HD ATOM 37 S LIG 1 -5.636 -2.566 2.441 0.00 0.00 -0.089 S ATOM 38 C LIG 1 -4.180 -2.343 3.511 0.00 0.00 +0.096 C ATOM 39 C LIG 1 -3.050 -1.950 2.562 0.00 0.00 +0.118 C ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8