REMARK Name = BDB001275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.326 1.700 0.138 0.00 0.00 +0.136 A ATOM 2 C LIG 1 0.429 1.427 -0.903 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.739 0.401 -1.802 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.903 -0.358 -1.643 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.775 -0.118 -0.572 0.00 0.00 -0.007 A ATOM 6 C LIG 1 2.478 0.925 0.315 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.067 2.676 1.069 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 1.686 3.909 0.682 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 1.284 5.718 2.607 0.00 0.00 -0.099 C ATOM 10 C LIG 1 1.463 4.904 1.740 0.00 0.00 -0.061 C BRANCH 9 12 ATOM 11 C LIG 1 1.840 7.981 3.414 0.00 0.00 +0.017 C ATOM 12 C LIG 1 1.059 6.704 3.672 0.00 0.00 +0.085 C ENDBRANCH 9 12 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 13 ATOM 13 S LIG 1 -1.086 2.353 -1.129 0.00 0.00 -0.086 S BRANCH 13 14 ATOM 14 C LIG 1 -2.277 1.190 -0.454 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -3.256 0.552 -1.248 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -3.342 0.835 -2.736 0.00 0.00 +0.036 C ATOM 17 C LIG 1 -4.191 -0.163 -3.518 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -5.512 -0.391 -2.809 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -5.264 -1.014 -1.440 0.00 0.00 +0.039 C ATOM 20 C LIG 1 -4.194 -0.312 -0.626 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -4.109 -0.571 0.760 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -3.134 0.067 1.526 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -2.236 0.947 0.924 0.00 0.00 +0.019 A BRANCH 21 24 ATOM 24 O LIG 1 -5.027 -1.459 1.260 0.00 0.00 -0.481 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.940 -1.781 2.652 0.00 0.00 +0.349 C BRANCH 25 26 ATOM 26 C LIG 1 -6.016 -2.804 2.976 0.00 0.00 +0.343 C ATOM 27 O LIG 1 -6.205 -3.268 4.091 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 -6.758 -3.164 1.900 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 -6.439 -2.674 1.110 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 30 ATOM 30 C LIG 1 4.039 -0.929 -0.399 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 O LIG 1 3.758 -2.302 -0.672 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 4.808 -3.177 -0.709 0.00 0.00 +0.133 A ATOM 33 C LIG 1 4.508 -4.468 -1.176 0.00 0.00 +0.096 A ATOM 34 C LIG 1 5.530 -5.433 -1.236 0.00 0.00 +0.016 A ATOM 35 C LIG 1 6.828 -5.119 -0.839 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.118 -3.840 -0.374 0.00 0.00 +0.004 A ATOM 37 C LIG 1 6.113 -2.872 -0.307 0.00 0.00 +0.046 A BRANCH 33 38 ATOM 38 C LIG 1 3.106 -4.820 -1.610 0.00 0.00 +0.421 C ATOM 39 F LIG 1 3.005 -6.089 -2.107 0.00 0.00 -0.166 F ATOM 40 F LIG 1 2.199 -4.760 -0.595 0.00 0.00 -0.166 F ATOM 41 F LIG 1 2.629 -4.012 -2.600 0.00 0.00 -0.166 F ENDBRANCH 33 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 14