REMARK Name = BDB022506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.179 0.838 -0.765 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.799 -0.517 -0.623 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.528 -0.904 -0.826 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.510 0.043 -1.164 0.00 0.00 -0.013 A ATOM 5 C LIG 1 1.127 1.387 -1.290 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.200 1.781 -1.094 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.908 -0.363 -1.372 0.00 0.00 +0.021 A ATOM 8 C LIG 1 3.263 -1.281 -2.373 0.00 0.00 +0.134 A ATOM 9 F LIG 1 2.322 -1.800 -3.177 0.00 0.00 -0.205 F ATOM 10 C LIG 1 4.582 -1.666 -2.575 0.00 0.00 +0.081 A ATOM 11 C LIG 1 5.572 -1.128 -1.764 0.00 0.00 +0.168 A ATOM 12 F LIG 1 6.843 -1.506 -1.970 0.00 0.00 -0.202 F ATOM 13 C LIG 1 5.268 -0.214 -0.749 0.00 0.00 +0.156 A ATOM 14 C LIG 1 3.934 0.165 -0.561 0.00 0.00 +0.060 A BRANCH 13 15 ATOM 15 O LIG 1 6.335 0.237 -0.023 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 6.068 1.103 1.080 0.00 0.00 +0.232 C BRANCH 16 17 ATOM 17 C LIG 1 7.341 1.461 1.796 0.00 0.00 +0.027 C ATOM 18 C LIG 1 8.639 1.666 1.056 0.00 0.00 +0.007 C ATOM 19 C LIG 1 8.467 0.470 1.955 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 4 7 BRANCH 1 24 ATOM 20 C LIG 1 -5.596 3.761 0.367 0.00 0.00 +0.105 C ATOM 21 N LIG 1 -4.375 3.568 -0.411 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 -4.529 2.429 -1.345 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -3.182 1.786 -1.741 0.00 0.00 +0.120 C ATOM 24 N LIG 1 -2.538 1.184 -0.548 0.00 0.00 -0.326 N ATOM 25 C LIG 1 -2.745 1.948 0.711 0.00 0.00 +0.120 C ATOM 26 C LIG 1 -3.187 3.407 0.456 0.00 0.00 +0.103 C ENDBRANCH 1 24 BRANCH 2 27 ATOM 27 N LIG 1 -1.839 -1.403 -0.271 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.728 -0.914 -0.180 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.771 -2.755 -0.061 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -0.792 -3.485 -0.153 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.098 -3.342 0.278 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -3.787 -3.115 1.543 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -4.982 -3.704 1.754 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -5.595 -4.569 0.715 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -6.687 -5.092 0.892 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -4.859 -4.735 -0.431 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -5.267 -5.342 -1.135 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -3.639 -4.146 -0.651 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -3.129 -2.264 2.584 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -1.856 -2.643 2.846 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.098 -0.960 2.210 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.794 -2.298 3.770 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 8