REMARK Name = BDB064769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.028 -1.555 0.523 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.148 -1.051 1.799 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.027 -0.055 1.894 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.572 -2.561 0.148 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.091 -1.657 2.742 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.717 -1.276 4.167 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 C LIG 1 -2.520 -1.182 2.385 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.016 -1.783 1.245 0.00 0.00 -0.304 N ATOM 9 H LIG 1 -2.317 -2.321 0.727 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.122 -0.338 3.041 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.123 -1.285 0.421 0.00 0.00 +0.142 C BRANCH 11 12 ATOM 12 C LIG 1 -3.576 -0.315 -0.641 0.00 0.00 +0.184 C ATOM 13 O LIG 1 -2.529 0.320 -0.477 0.00 0.00 -0.293 OA BRANCH 12 14 ATOM 14 C LIG 1 -4.353 -0.207 -1.932 0.00 0.00 +0.289 C ATOM 15 F LIG 1 -5.446 -1.024 -1.948 0.00 0.00 -0.241 F ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -5.368 -0.798 1.177 0.00 0.00 +0.041 C BRANCH 16 17 ATOM 17 C LIG 1 -5.361 0.667 1.621 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 -6.333 1.483 0.808 0.00 0.00 +0.307 C ATOM 19 O LIG 1 -6.117 1.859 -0.338 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -7.486 1.692 1.502 0.00 0.00 -0.468 OA ATOM 21 C LIG 1 -8.478 2.427 0.783 0.00 0.00 +0.280 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 8 11 ENDBRANCH 5 7 ENDBRANCH 2 5 BRANCH 1 22 ATOM 22 C LIG 1 0.886 -0.649 -0.395 0.00 0.00 +0.165 C BRANCH 22 24 ATOM 23 C LIG 1 2.537 1.139 0.056 0.00 0.00 +0.401 C ATOM 24 N LIG 1 1.939 -0.029 0.410 0.00 0.00 -0.270 N ATOM 25 H LIG 1 2.448 -0.593 1.080 0.00 0.00 +0.153 HD ATOM 26 O LIG 1 2.171 1.869 -0.852 0.00 0.00 -0.226 OA BRANCH 23 27 ATOM 27 O LIG 1 3.607 1.341 0.857 0.00 0.00 -0.446 OA BRANCH 27 28 ATOM 28 C LIG 1 4.400 2.494 0.546 0.00 0.00 +0.269 C BRANCH 28 32 ATOM 29 C LIG 1 7.694 1.263 -1.959 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.812 1.201 -0.569 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.749 1.604 0.244 0.00 0.00 +0.008 A ATOM 32 C LIG 1 5.560 2.082 -0.326 0.00 0.00 -0.010 A ATOM 33 C LIG 1 5.448 2.130 -1.722 0.00 0.00 +0.008 A ATOM 34 C LIG 1 6.510 1.725 -2.535 0.00 0.00 +0.017 A BRANCH 29 36 ATOM 35 C LIG 1 9.697 0.497 -3.487 0.00 0.00 +0.009 C ATOM 36 C LIG 1 8.783 0.847 -2.791 0.00 0.00 -0.070 C ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 22 24 BRANCH 22 37 ATOM 37 C LIG 1 1.472 -1.349 -1.644 0.00 0.00 +0.012 C ATOM 38 C LIG 1 2.311 -2.584 -1.305 0.00 0.00 +0.009 C ATOM 39 C LIG 1 0.393 -1.694 -2.676 0.00 0.00 +0.009 C ENDBRANCH 22 37 ENDBRANCH 1 22 TORSDOF 16