REMARK Name = BDB022586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.958 -1.022 0.377 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.425 0.289 0.360 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.134 0.534 0.832 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.659 -0.513 1.331 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.123 -1.811 1.344 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.170 -2.064 0.877 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.162 -2.641 -1.138 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.795 -2.623 -0.622 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.663 -1.635 0.473 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.215 -1.536 1.013 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.286 -1.211 -0.100 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.375 -2.222 -1.181 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.831 -2.304 -1.699 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.022 -0.259 1.823 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.266 0.611 2.895 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.245 1.226 3.513 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.556 0.851 3.362 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.640 0.221 2.756 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.440 -0.649 1.674 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.129 -0.887 1.224 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.615 -1.346 1.016 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.687 -0.424 0.614 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.306 0.451 -0.518 0.00 0.00 +0.113 C ATOM 24 C LIG 1 6.849 -0.029 -1.874 0.00 0.00 +0.175 C ATOM 25 O LIG 1 8.279 -0.137 -1.909 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.857 -0.380 -0.619 0.00 0.00 +0.175 C ATOM 27 C LIG 1 7.921 -1.176 0.301 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.283 1.277 -0.165 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.182 0.882 -0.428 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -2.061 2.624 -0.307 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -1.062 3.246 0.035 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.225 3.343 -0.921 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -3.505 4.575 -0.464 0.00 0.00 +0.099 A ATOM 34 N LIG 1 -4.562 5.289 -0.981 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -4.772 6.214 -0.624 0.00 0.00 +0.168 HD ATOM 36 C LIG 1 -5.386 4.826 -1.978 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.333 5.468 -2.416 0.00 0.00 -0.268 OA ATOM 38 C LIG 1 -5.056 3.479 -2.514 0.00 0.00 +0.071 A ATOM 39 C LIG 1 -4.023 2.791 -2.003 0.00 0.00 +0.020 A ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6