REMARK Name = BDB047424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.153 0.799 -2.400 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.830 2.113 -2.711 0.00 0.00 +0.047 A ATOM 3 C LIG 1 0.298 2.722 -2.137 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.142 2.038 -1.248 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.781 0.719 -0.929 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.345 0.110 -1.501 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.291 2.684 -0.655 0.00 0.00 -0.264 N ATOM 8 C LIG 1 3.022 2.000 0.435 0.00 0.00 +0.121 C ATOM 9 C LIG 1 3.675 3.010 1.401 0.00 0.00 +0.106 C ATOM 10 N LIG 1 4.558 3.921 0.673 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 4.990 4.575 1.325 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 3.769 4.681 -0.308 0.00 0.00 +0.178 C ATOM 13 C LIG 1 2.887 3.822 -1.233 0.00 0.00 +0.234 C ATOM 14 O LIG 1 2.678 4.222 -2.381 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 4.081 1.023 -0.124 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 4.526 0.160 0.928 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 5.530 -0.745 0.473 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 6.008 -1.577 1.638 0.00 0.00 -0.022 A ATOM 19 C LIG 1 6.107 -2.973 1.526 0.00 0.00 +0.009 A ATOM 20 C LIG 1 6.575 -3.736 2.597 0.00 0.00 +0.038 A ATOM 21 C LIG 1 6.951 -3.106 3.776 0.00 0.00 +0.123 A ATOM 22 F LIG 1 7.401 -3.840 4.802 0.00 0.00 -0.205 F ATOM 23 C LIG 1 6.869 -1.726 3.908 0.00 0.00 +0.038 A ATOM 24 C LIG 1 6.402 -0.961 2.838 0.00 0.00 +0.009 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 O LIG 1 -2.209 0.086 -2.887 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.057 0.735 -3.833 0.00 0.00 +0.231 C BRANCH 26 27 ATOM 27 C LIG 1 -4.156 -0.230 -4.284 0.00 0.00 +0.069 C BRANCH 27 28 ATOM 28 C LIG 1 -5.293 -0.359 -3.273 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 O LIG 1 -4.812 -0.919 -2.058 0.00 0.00 -0.375 OA BRANCH 29 30 ATOM 30 C LIG 1 -5.854 -1.083 -1.093 0.00 0.00 +0.198 C BRANCH 30 32 ATOM 31 C LIG 1 -6.187 -1.890 1.280 0.00 0.00 +0.125 A ATOM 32 C LIG 1 -5.304 -1.485 0.258 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -3.927 -1.425 0.531 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -3.431 -1.774 1.786 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -4.307 -2.180 2.787 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -5.680 -2.236 2.538 0.00 0.00 +0.046 A BRANCH 31 38 ATOM 37 C LIG 1 -8.434 -2.360 1.932 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -7.518 -1.900 0.947 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 13