REMARK Name = BDB025950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.674 -1.067 0.065 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.063 0.179 0.337 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.331 0.289 0.402 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.160 -0.829 0.189 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.530 -2.052 -0.090 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.264 -3.151 -0.321 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.858 -2.178 -0.154 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -5.816 -3.134 1.798 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.200 -2.239 0.721 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.503 -2.813 -0.618 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.755 -2.272 -1.150 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.388 -2.606 -1.569 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.599 -1.292 -1.383 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -3.089 -1.127 0.005 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.676 -2.076 0.984 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.624 -0.711 0.255 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.333 0.350 -0.271 0.00 0.00 +0.124 A ATOM 18 N LIG 1 4.678 0.483 -0.222 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.388 -0.482 0.386 0.00 0.00 +0.218 A ATOM 20 N LIG 1 4.792 -1.556 0.929 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.445 -1.646 0.851 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 6.784 -0.358 0.467 0.00 0.00 -0.297 N ATOM 23 C LIG 1 7.453 -1.637 0.668 0.00 0.00 +0.132 C BRANCH 22 24 ATOM 24 C LIG 1 7.355 0.639 -0.462 0.00 0.00 +0.104 C ATOM 25 C LIG 1 7.425 0.164 -1.911 0.00 0.00 +0.182 C ATOM 26 O LIG 1 8.729 -0.404 -2.118 0.00 0.00 -0.378 OA ATOM 27 C LIG 1 9.609 0.104 -1.111 0.00 0.00 +0.162 C ATOM 28 C LIG 1 8.805 0.971 -0.162 0.00 0.00 +0.053 C ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -1.952 1.258 0.529 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.924 0.964 0.440 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.653 2.568 0.801 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.548 3.066 0.967 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.874 3.411 0.934 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.725 3.787 -0.190 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.806 4.560 0.036 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.132 5.027 1.407 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.121 5.714 1.623 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.260 4.636 2.392 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.470 4.971 3.326 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.153 3.855 2.170 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.350 3.331 -1.565 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.065 3.616 -1.880 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.512 1.990 -1.702 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.121 3.904 -2.526 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7