REMARK Name = BDB047261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.592 -0.582 -0.627 0.00 0.00 +0.206 C ATOM 2 O LIG 1 -3.491 0.308 -0.927 0.00 0.00 -0.474 OA ATOM 3 C LIG 1 -2.418 0.270 -0.081 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -2.454 -0.309 1.187 0.00 0.00 -0.005 A ATOM 5 C LIG 1 -1.294 -0.297 1.972 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -0.123 0.309 1.505 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.099 0.906 0.245 0.00 0.00 +0.124 A ATOM 8 C LIG 1 -3.701 -0.959 1.698 0.00 0.00 +0.043 C ATOM 9 C LIG 1 -1.253 0.884 -0.541 0.00 0.00 +0.091 A ATOM 10 C LIG 1 -4.907 -0.517 0.877 0.00 0.00 +0.064 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -7.121 -0.660 -1.301 0.00 0.00 +0.008 C ATOM 12 C LIG 1 -5.754 -0.016 -1.481 0.00 0.00 +0.056 C ENDBRANCH 1 12 BRANCH 1 13 ATOM 13 C LIG 1 -4.250 -2.008 -1.143 0.00 0.00 +0.349 C ATOM 14 O LIG 1 -3.361 -2.264 -1.944 0.00 0.00 -0.246 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.042 -3.002 -0.667 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 -5.766 -2.734 -0.075 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 7 17 ATOM 17 O LIG 1 0.973 1.534 -0.328 0.00 0.00 -0.492 OA BRANCH 17 18 ATOM 18 C LIG 1 2.184 1.571 0.428 0.00 0.00 +0.232 C BRANCH 18 19 ATOM 19 C LIG 1 3.238 2.272 -0.425 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 4.549 2.475 0.327 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 5.043 1.259 0.881 0.00 0.00 -0.490 OA BRANCH 21 22 ATOM 22 C LIG 1 5.770 0.396 0.106 0.00 0.00 +0.139 A ATOM 23 C LIG 1 6.175 -0.805 0.720 0.00 0.00 +0.085 A ATOM 24 CL LIG 1 5.761 -1.159 2.363 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 6.922 -1.754 0.019 0.00 0.00 +0.062 A ATOM 26 C LIG 1 7.265 -1.503 -1.300 0.00 0.00 +0.125 A ATOM 27 F LIG 1 7.981 -2.407 -1.980 0.00 0.00 -0.205 F ATOM 28 C LIG 1 6.875 -0.327 -1.929 0.00 0.00 +0.042 A ATOM 29 C LIG 1 6.128 0.624 -1.227 0.00 0.00 +0.050 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 7 17 TORSDOF 9