REMARK Name = BDB021805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.834 -0.005 0.293 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.761 0.807 -0.382 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -3.955 0.989 0.282 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.883 0.978 1.288 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -2.499 1.335 -1.461 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -5.135 1.552 -0.246 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -6.132 1.935 0.663 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -7.347 2.492 0.222 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -7.561 2.638 -1.154 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -6.576 2.244 -2.051 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -6.798 2.381 -3.365 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.371 1.703 -1.613 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -8.415 2.885 1.209 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -9.264 1.858 1.484 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -9.193 3.914 0.777 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.906 3.280 2.410 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 2.126 -0.676 -1.382 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 1.842 -1.086 -0.005 0.00 0.00 +0.086 C ATOM 19 C LIG 1 0.686 -0.329 0.660 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -0.480 -0.076 -0.315 0.00 0.00 +0.080 C ATOM 21 C LIG 1 -0.387 -1.014 -1.526 0.00 0.00 +0.038 C ATOM 22 C LIG 1 0.944 -0.791 -2.256 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 2.746 0.656 -1.489 0.00 0.00 +0.119 C BRANCH 23 27 ATOM 24 C LIG 1 6.672 0.961 0.435 0.00 0.00 +0.029 A ATOM 25 C LIG 1 5.606 1.813 0.771 0.00 0.00 +0.023 A ATOM 26 C LIG 1 4.344 1.717 0.164 0.00 0.00 +0.007 A ATOM 27 C LIG 1 4.099 0.758 -0.819 0.00 0.00 -0.033 A ATOM 28 C LIG 1 5.147 -0.087 -1.187 0.00 0.00 +0.007 A ATOM 29 C LIG 1 6.404 0.018 -0.573 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 8.909 0.004 0.839 0.00 0.00 +0.129 C ATOM 31 N LIG 1 7.934 1.075 1.035 0.00 0.00 -0.336 N ATOM 32 C LIG 1 8.054 1.818 2.287 0.00 0.00 +0.129 C ENDBRANCH 24 31 ENDBRANCH 23 27 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 33 ATOM 33 C LIG 1 -2.250 -1.028 1.271 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -2.384 -2.419 0.702 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -1.573 -3.462 1.173 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -1.702 -4.751 0.652 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.646 -5.013 -0.338 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.464 -3.988 -0.808 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.337 -2.698 -0.290 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 8