REMARK Name = BDB041720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.335 -1.981 -0.138 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.083 -0.817 0.095 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.561 0.459 0.008 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.680 1.305 0.045 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -3.824 0.624 0.119 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.102 0.681 -0.220 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.654 -0.513 0.407 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.437 -0.660 0.382 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.068 -1.830 -0.180 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.820 -2.708 -0.620 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.225 2.075 0.297 0.00 0.00 -0.033 A ATOM 12 C LIG 1 0.389 3.182 -0.581 0.00 0.00 -0.026 A ATOM 13 C LIG 1 0.654 4.456 -0.041 0.00 0.00 +0.005 A ATOM 14 C LIG 1 0.772 4.647 1.334 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.620 3.569 2.195 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.345 2.301 1.684 0.00 0.00 +0.004 A BRANCH 12 17 ATOM 17 C LIG 1 0.266 3.072 -2.086 0.00 0.00 +0.140 C BRANCH 17 18 ATOM 18 N LIG 1 -1.122 3.025 -2.484 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -1.724 3.803 -2.232 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -1.659 2.010 -3.255 0.00 0.00 +0.263 C ATOM 21 O LIG 1 -0.994 1.054 -3.648 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 -3.151 2.182 -3.552 0.00 0.00 +0.341 C ATOM 23 CL LIG 1 -3.372 2.358 -5.303 0.00 0.00 -0.075 Cl ATOM 24 F LIG 1 -3.661 3.291 -2.934 0.00 0.00 -0.218 F ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 25 ATOM 25 C LIG 1 -4.355 -1.547 1.009 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -3.906 -2.611 1.804 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -4.828 -3.450 2.435 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -6.196 -3.223 2.291 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.648 -2.148 1.527 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.732 -1.304 0.895 0.00 0.00 +0.028 A ENDBRANCH 8 25 BRANCH 7 31 ATOM 31 N LIG 1 2.092 -0.485 0.112 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.382 -1.074 -0.663 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 3.016 -0.228 1.100 0.00 0.00 +0.245 C ATOM 34 O LIG 1 2.709 0.097 2.242 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 4.449 -0.400 0.731 0.00 0.00 +0.037 A ATOM 36 C LIG 1 5.378 -0.628 1.756 0.00 0.00 +0.025 A ATOM 37 C LIG 1 6.743 -0.793 1.467 0.00 0.00 +0.056 A ATOM 38 C LIG 1 7.167 -0.704 0.132 0.00 0.00 +0.012 A ATOM 39 C LIG 1 6.248 -0.465 -0.891 0.00 0.00 +0.001 A ATOM 40 C LIG 1 4.893 -0.309 -0.594 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 7.738 -1.020 2.578 0.00 0.00 +0.417 C ATOM 42 F LIG 1 8.191 0.146 3.114 0.00 0.00 -0.166 F ATOM 43 F LIG 1 8.847 -1.698 2.170 0.00 0.00 -0.166 F ATOM 44 F LIG 1 7.228 -1.739 3.616 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 -1.958 -3.051 -2.286 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -1.891 -3.183 -0.769 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9