REMARK Name = BDB048944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.268 -0.000 0.105 0.00 0.00 +0.129 A ATOM 2 C LIG 1 0.735 -0.514 -0.720 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.697 -1.392 -0.201 0.00 0.00 -0.027 A ATOM 4 C LIG 1 1.652 -1.721 1.163 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.662 -1.188 1.990 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.295 -0.321 1.464 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.156 0.879 -0.474 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 -5.308 3.084 0.823 0.00 0.00 +0.047 C ATOM 9 C LIG 1 -4.563 1.832 0.455 0.00 0.00 -0.005 A ATOM 10 C LIG 1 -5.221 0.592 0.396 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -4.508 -0.568 0.087 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -3.145 -0.496 -0.210 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -2.488 0.734 -0.161 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -3.194 1.894 0.154 0.00 0.00 +0.053 A BRANCH 10 15 ATOM 15 O LIG 1 -6.551 0.580 0.716 0.00 0.00 -0.475 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.487 0.008 -0.218 0.00 0.00 +0.200 C ATOM 17 C LIG 1 -8.824 0.673 0.158 0.00 0.00 +0.067 C ATOM 18 C LIG 1 -7.160 0.373 -1.679 0.00 0.00 +0.067 C BRANCH 16 19 ATOM 19 C LIG 1 -7.689 -1.516 -0.020 0.00 0.00 +0.348 C ATOM 20 O LIG 1 -7.214 -2.169 0.899 0.00 0.00 -0.247 OA BRANCH 19 21 ATOM 21 O LIG 1 -8.487 -2.113 -0.941 0.00 0.00 -0.478 OA ATOM 22 H LIG 1 -8.876 -1.529 -1.616 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 C LIG 1 2.797 -1.935 -1.075 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 N LIG 1 3.993 -1.140 -0.921 0.00 0.00 -0.307 N ATOM 25 H LIG 1 3.974 -0.195 -1.279 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 5.061 -1.577 -0.177 0.00 0.00 +0.245 C ATOM 27 O LIG 1 5.164 -2.688 0.322 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 6.149 -0.590 0.012 0.00 0.00 +0.048 A ATOM 29 C LIG 1 7.487 -0.940 -0.229 0.00 0.00 +0.067 A ATOM 30 C LIG 1 8.486 0.026 0.016 0.00 0.00 +0.025 A ATOM 31 C LIG 1 8.165 1.316 0.475 0.00 0.00 +0.055 A ATOM 32 C LIG 1 6.821 1.634 0.714 0.00 0.00 +0.013 A ATOM 33 C LIG 1 5.819 0.690 0.486 0.00 0.00 +0.014 A BRANCH 29 34 ATOM 34 C LIG 1 7.870 -2.309 -0.739 0.00 0.00 +0.418 C ATOM 35 F LIG 1 7.881 -3.264 0.226 0.00 0.00 -0.166 F ATOM 36 F LIG 1 9.133 -2.319 -1.265 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.074 -2.756 -1.748 0.00 0.00 -0.166 F ENDBRANCH 29 34 BRANCH 31 38 ATOM 38 C LIG 1 9.255 2.328 0.749 0.00 0.00 +0.417 C ATOM 39 F LIG 1 9.742 2.231 2.015 0.00 0.00 -0.166 F ATOM 40 F LIG 1 10.326 2.191 -0.080 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.835 3.615 0.604 0.00 0.00 -0.166 F ENDBRANCH 31 38 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 11