REMARK Name = BDB052613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.395 1.894 -0.487 0.00 0.00 +0.212 A ATOM 2 C LIG 1 -2.260 2.029 0.608 0.00 0.00 +0.177 A ATOM 3 C LIG 1 -3.471 1.329 0.634 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -3.809 0.517 -0.454 0.00 0.00 +0.146 A ATOM 5 O LIG 1 -4.976 -0.205 -0.525 0.00 0.00 -0.454 OA ATOM 6 C LIG 1 -5.864 -0.132 0.533 0.00 0.00 +0.139 A ATOM 7 C LIG 1 -5.665 0.612 1.627 0.00 0.00 +0.098 A ATOM 8 C LIG 1 -2.959 0.401 -1.560 0.00 0.00 +0.096 A ATOM 9 C LIG 1 -4.427 1.400 1.763 0.00 0.00 +0.197 A ATOM 10 O LIG 1 -4.252 2.053 2.782 0.00 0.00 -0.287 OA ATOM 11 C LIG 1 -1.756 1.098 -1.577 0.00 0.00 +0.166 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -7.088 -0.936 0.352 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -7.735 -0.956 -0.894 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -8.889 -1.721 -1.086 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -9.398 -2.474 -0.036 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -8.772 -2.479 1.204 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -7.617 -1.713 1.395 0.00 0.00 +0.015 A BRANCH 15 18 ATOM 18 O LIG 1 -10.525 -3.205 -0.268 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -10.770 -3.668 0.549 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 6 12 BRANCH 2 20 ATOM 20 O LIG 1 -1.888 2.845 1.641 0.00 0.00 -0.503 OA ATOM 21 H LIG 1 -1.046 3.272 1.401 0.00 0.00 +0.292 HD ENDBRANCH 2 20 BRANCH 11 22 ATOM 22 O LIG 1 -0.930 1.020 -2.662 0.00 0.00 -0.503 OA ATOM 23 H LIG 1 -1.317 0.429 -3.328 0.00 0.00 +0.292 HD ENDBRANCH 11 22 BRANCH 1 24 ATOM 24 O LIG 1 -0.227 2.626 -0.480 0.00 0.00 -0.449 OA BRANCH 24 28 ATOM 25 C LIG 1 3.437 0.617 -0.176 0.00 0.00 +0.018 A ATOM 26 C LIG 1 2.352 0.200 0.611 0.00 0.00 +0.015 A ATOM 27 C LIG 1 1.113 0.844 0.522 0.00 0.00 +0.047 A ATOM 28 C LIG 1 0.946 1.911 -0.362 0.00 0.00 +0.129 A ATOM 29 C LIG 1 2.023 2.355 -1.127 0.00 0.00 +0.047 A ATOM 30 C LIG 1 3.259 1.710 -1.037 0.00 0.00 +0.015 A BRANCH 25 36 ATOM 31 O LIG 1 9.008 -2.873 0.174 0.00 0.00 -0.287 OA ATOM 32 C LIG 1 8.706 -1.686 0.121 0.00 0.00 +0.197 A ATOM 33 C LIG 1 7.304 -1.147 0.046 0.00 0.00 +0.105 A ATOM 34 C LIG 1 7.130 0.303 -0.015 0.00 0.00 +0.146 A ATOM 35 O LIG 1 5.839 0.819 -0.088 0.00 0.00 -0.454 OA ATOM 36 C LIG 1 4.750 -0.046 -0.088 0.00 0.00 +0.139 A ATOM 37 C LIG 1 4.898 -1.381 -0.039 0.00 0.00 +0.093 A ATOM 38 C LIG 1 8.183 1.131 -0.004 0.00 0.00 +0.092 A ATOM 39 C LIG 1 9.529 0.629 0.070 0.00 0.00 +0.124 A ATOM 40 C LIG 1 6.225 -1.952 0.034 0.00 0.00 +0.135 A ATOM 41 C LIG 1 9.803 -0.680 0.129 0.00 0.00 +0.097 A BRANCH 39 42 ATOM 42 O LIG 1 10.493 1.607 0.072 0.00 0.00 -0.507 OA ATOM 43 H LIG 1 11.368 1.186 0.128 0.00 0.00 +0.292 HD ENDBRANCH 39 42 BRANCH 40 44 ATOM 44 O LIG 1 6.292 -3.323 0.086 0.00 0.00 -0.506 OA ATOM 45 H LIG 1 5.403 -3.708 0.047 0.00 0.00 +0.292 HD ENDBRANCH 40 44 ENDBRANCH 25 36 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 9