REMARK Name = BDB041665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.901 -1.290 0.171 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.975 -0.490 -0.600 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.428 -0.958 -0.308 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.362 -0.144 -0.338 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.662 -2.340 -0.170 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.545 -3.175 -0.045 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.465 -4.567 -0.042 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.299 -4.973 0.544 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.554 -3.870 0.593 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.261 -2.729 0.183 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.783 -0.387 -0.325 0.00 0.00 -0.030 A ATOM 12 C LIG 1 1.515 -0.561 0.243 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.474 -1.177 -0.472 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.732 -1.620 -1.779 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.987 -1.443 -2.354 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.004 -0.826 -1.633 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.898 0.252 0.456 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.441 2.712 0.569 0.00 0.00 +0.240 C ATOM 19 N LIG 1 3.628 1.640 0.747 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.844 1.838 1.350 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.175 3.799 1.063 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.486 2.865 -1.590 0.00 0.00 +0.018 C ATOM 23 C LIG 1 5.634 2.548 -0.291 0.00 0.00 +0.018 C BRANCH 23 24 ATOM 24 C LIG 1 6.925 2.147 0.356 0.00 0.00 +0.160 C BRANCH 24 25 ATOM 25 C LIG 1 7.181 2.930 1.632 0.00 0.00 +0.311 C ATOM 26 O LIG 1 6.932 2.502 2.751 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 7.714 4.151 1.352 0.00 0.00 -0.468 OA ATOM 28 C LIG 1 7.896 4.988 2.502 0.00 0.00 +0.280 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 29 ATOM 29 C LIG 1 -3.282 -5.540 -0.683 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -3.220 -6.873 -0.251 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -3.975 -7.855 -0.889 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.776 -7.519 -1.974 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.821 -6.201 -2.429 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.075 -5.210 -1.791 0.00 0.00 +0.028 A ENDBRANCH 7 29 BRANCH 2 35 ATOM 35 N LIG 1 -1.879 0.972 -0.469 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -2.333 1.486 -1.211 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -1.866 1.589 0.766 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -1.771 0.990 1.830 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -2.031 3.066 0.756 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -1.532 3.861 -0.285 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -1.720 5.254 -0.266 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -2.424 5.833 0.802 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -2.901 5.043 1.851 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -2.698 3.663 1.830 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -1.183 6.105 -1.392 0.00 0.00 +0.417 C ATOM 46 F LIG 1 0.101 5.796 -1.724 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -1.185 7.439 -1.119 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -1.907 5.957 -2.531 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 5 49 ATOM 49 C LIG 1 -5.027 -2.733 0.216 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -5.280 -2.527 1.705 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 12