REMARK Name = BDB025800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.264 -0.574 0.539 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.586 0.548 0.004 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.780 0.478 -0.301 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.521 -0.695 -0.071 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.832 -1.788 0.476 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.481 -2.934 0.734 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.529 -1.736 0.776 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.640 -1.778 -1.294 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.821 -1.474 -0.034 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.656 -2.656 0.848 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -3.941 -3.762 0.213 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.061 -2.206 2.135 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.444 -3.319 2.996 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.129 -0.947 2.108 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.651 -0.494 0.784 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.470 -0.820 -0.406 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.956 -0.763 -0.386 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.843 0.268 -0.147 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.165 0.232 -0.430 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.659 -0.886 -0.986 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.883 -1.945 -1.260 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.568 -1.861 -0.957 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 6.999 -0.931 -1.310 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.850 0.132 -0.770 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.304 -0.104 -1.207 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.845 -1.358 -0.760 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.851 -2.380 -0.587 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.636 -2.234 -1.518 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.363 1.717 -0.146 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.317 1.578 0.171 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.991 2.936 -0.667 0.00 0.00 +0.248 C ATOM 32 O LIG 1 0.087 3.211 -1.180 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.043 3.992 -0.614 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -2.975 4.061 0.432 0.00 0.00 +0.025 A ATOM 35 C LIG 1 -3.955 5.070 0.451 0.00 0.00 +0.056 A ATOM 36 C LIG 1 -3.981 6.013 -0.588 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -3.042 5.958 -1.619 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.074 4.954 -1.630 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 -4.956 5.122 1.580 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -5.811 6.178 1.509 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -5.738 4.007 1.621 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.358 5.202 2.801 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6