REMARK Name = BDB046705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.311 1.530 -1.829 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.618 0.162 -1.574 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 3.187 -1.552 -1.203 0.00 0.00 -0.002 A ATOM 4 C LIG 1 2.929 -0.178 -1.377 0.00 0.00 +0.124 A ATOM 5 C LIG 1 3.990 0.734 -1.349 0.00 0.00 +0.049 A ATOM 6 C LIG 1 5.301 0.292 -1.150 0.00 0.00 +0.050 A ATOM 7 C LIG 1 5.556 -1.065 -0.962 0.00 0.00 +0.129 A ATOM 8 C LIG 1 4.510 -1.984 -1.009 0.00 0.00 +0.053 A BRANCH 3 9 ATOM 9 C LIG 1 2.082 -2.586 -1.241 0.00 0.00 +0.038 C BRANCH 9 11 ATOM 10 C LIG 1 1.437 -2.407 -3.705 0.00 0.00 +0.004 C ATOM 11 C LIG 1 1.956 -3.303 -2.589 0.00 0.00 +0.001 C ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 7 12 ATOM 12 O LIG 1 6.827 -1.567 -0.798 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 7.635 -0.945 0.126 0.00 0.00 +0.129 A ATOM 14 C LIG 1 8.947 -0.677 -0.256 0.00 0.00 +0.050 A ATOM 15 C LIG 1 9.822 -0.077 0.651 0.00 0.00 +0.049 A ATOM 16 C LIG 1 9.400 0.243 1.945 0.00 0.00 +0.120 A ATOM 17 C LIG 1 8.091 -0.050 2.329 0.00 0.00 +0.049 A ATOM 18 C LIG 1 7.210 -0.651 1.423 0.00 0.00 +0.050 A BRANCH 16 19 ATOM 19 O LIG 1 10.357 0.827 2.729 0.00 0.00 -0.495 OA ATOM 20 C LIG 1 9.981 1.166 4.057 0.00 0.00 +0.277 C ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -0.187 1.656 -2.081 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 -1.014 1.169 -0.893 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 -2.388 1.426 -1.188 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.306 1.064 -0.241 0.00 0.00 +0.124 A ATOM 25 C LIG 1 -4.631 1.356 -0.569 0.00 0.00 +0.091 A ATOM 26 C LIG 1 -5.670 1.034 0.305 0.00 0.00 +0.129 A ATOM 27 O LIG 1 -6.929 1.366 -0.113 0.00 0.00 -0.474 OA ATOM 28 C LIG 1 -8.027 0.754 0.591 0.00 0.00 +0.206 C ATOM 29 C LIG 1 -7.790 0.810 2.109 0.00 0.00 +0.064 C ATOM 30 C LIG 1 -6.498 0.097 2.490 0.00 0.00 +0.043 C ATOM 31 C LIG 1 -5.396 0.438 1.535 0.00 0.00 -0.005 A ATOM 32 C LIG 1 -4.068 0.134 1.860 0.00 0.00 +0.011 A ATOM 33 C LIG 1 -3.028 0.446 0.978 0.00 0.00 +0.046 A BRANCH 28 34 ATOM 34 C LIG 1 -8.255 -0.693 0.109 0.00 0.00 +0.349 C ATOM 35 O LIG 1 -8.612 -1.639 0.797 0.00 0.00 -0.246 OA BRANCH 34 36 ATOM 36 O LIG 1 -8.065 -0.866 -1.216 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 -8.220 -1.821 -1.365 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 28 34 BRANCH 28 38 ATOM 38 C LIG 1 -9.267 1.591 0.190 0.00 0.00 +0.056 C ATOM 39 C LIG 1 -10.578 1.200 0.859 0.00 0.00 +0.008 C ENDBRANCH 28 38 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 14