REMARK Name = BDB052966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.141 -1.187 -2.193 0.00 0.00 +0.042 C ATOM 2 C LIG 1 0.738 -1.363 -0.799 0.00 0.00 +0.163 C ATOM 3 C LIG 1 1.622 -0.168 -0.391 0.00 0.00 +0.237 C ATOM 4 C LIG 1 1.506 0.015 1.132 0.00 0.00 +0.204 C ATOM 5 C LIG 1 0.057 0.393 1.478 0.00 0.00 +0.277 C ATOM 6 C LIG 1 -0.946 -0.497 0.697 0.00 0.00 +0.352 C ATOM 7 O LIG 1 -0.295 -1.647 0.150 0.00 0.00 -0.332 OA ENDROOT BRANCH 4 8 ATOM 8 O LIG 1 2.408 1.001 1.650 0.00 0.00 -0.384 OA ATOM 9 H LIG 1 2.435 1.748 1.017 0.00 0.00 +0.210 HD ENDBRANCH 4 8 BRANCH 5 10 ATOM 10 O LIG 1 -0.122 1.792 1.106 0.00 0.00 -0.449 OA BRANCH 10 11 ATOM 11 C LIG 1 -1.215 2.403 1.624 0.00 0.00 +0.332 C ATOM 12 O LIG 1 -2.091 1.867 2.283 0.00 0.00 -0.246 OA BRANCH 11 13 ATOM 13 C LIG 1 -1.178 3.824 1.235 0.00 0.00 +0.092 C ATOM 14 C LIG 1 -2.142 4.656 1.655 0.00 0.00 +0.015 C BRANCH 14 15 ATOM 15 C LIG 1 -2.158 6.086 1.330 0.00 0.00 -0.025 A ATOM 16 C LIG 1 -2.413 7.012 2.350 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -2.448 8.380 2.070 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -2.245 8.822 0.769 0.00 0.00 +0.117 A ATOM 19 C LIG 1 -2.007 7.918 -0.261 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -1.966 6.549 0.021 0.00 0.00 +0.011 A BRANCH 18 21 ATOM 21 O LIG 1 -2.292 10.164 0.540 0.00 0.00 -0.507 OA ATOM 22 H LIG 1 -2.202 10.318 -0.415 0.00 0.00 +0.292 HD ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 5 10 BRANCH 6 23 ATOM 23 O LIG 1 -1.983 -0.889 1.622 0.00 0.00 -0.452 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.038 -1.513 0.987 0.00 0.00 +0.209 A ATOM 25 C LIG 1 -4.057 -0.646 0.419 0.00 0.00 +0.177 A ATOM 26 C LIG 1 -5.078 -1.179 -0.278 0.00 0.00 +0.109 A ATOM 27 C LIG 1 -5.191 -2.630 -0.406 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -6.197 -3.197 -1.089 0.00 0.00 +0.092 A ATOM 29 C LIG 1 -7.208 -2.391 -1.725 0.00 0.00 +0.124 A ATOM 30 C LIG 1 -7.203 -1.057 -1.660 0.00 0.00 +0.097 A ATOM 31 O LIG 1 -4.244 -3.434 0.222 0.00 0.00 -0.451 OA ATOM 32 C LIG 1 -6.136 -0.328 -0.926 0.00 0.00 +0.197 A ATOM 33 O LIG 1 -6.169 0.897 -0.904 0.00 0.00 -0.287 OA ATOM 34 C LIG 1 -3.186 -2.851 0.915 0.00 0.00 +0.181 A BRANCH 34 35 ATOM 35 C LIG 1 -2.254 -3.828 1.508 0.00 0.00 +0.021 A ATOM 36 C LIG 1 -1.821 -3.712 2.838 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -0.944 -4.650 3.391 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -0.503 -5.714 2.612 0.00 0.00 +0.117 A ATOM 39 C LIG 1 -0.925 -5.855 1.297 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -1.801 -4.917 0.747 0.00 0.00 +0.015 A BRANCH 38 41 ATOM 41 O LIG 1 0.353 -6.652 3.109 0.00 0.00 -0.507 OA ATOM 42 H LIG 1 0.563 -6.422 4.030 0.00 0.00 +0.292 HD ENDBRANCH 38 41 ENDBRANCH 34 35 BRANCH 29 43 ATOM 43 O LIG 1 -8.201 -3.051 -2.412 0.00 0.00 -0.507 OA ATOM 44 H LIG 1 -8.068 -4.011 -2.340 0.00 0.00 +0.292 HD ENDBRANCH 29 43 BRANCH 25 45 ATOM 45 O LIG 1 -3.906 0.703 0.648 0.00 0.00 -0.503 OA ATOM 46 H LIG 1 -3.358 0.828 1.454 0.00 0.00 +0.292 HD ENDBRANCH 25 45 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 3 47 ATOM 47 O LIG 1 2.979 -0.444 -0.792 0.00 0.00 -0.453 OA BRANCH 47 48 ATOM 48 C LIG 1 3.769 0.647 -0.951 0.00 0.00 +0.332 C ATOM 49 O LIG 1 3.412 1.808 -0.804 0.00 0.00 -0.246 OA BRANCH 48 50 ATOM 50 C LIG 1 5.147 0.290 -1.339 0.00 0.00 +0.092 C ATOM 51 C LIG 1 5.583 -0.967 -1.516 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 C LIG 1 6.963 -1.308 -1.892 0.00 0.00 -0.025 A ATOM 53 C LIG 1 7.707 -0.537 -2.797 0.00 0.00 +0.011 A ATOM 54 C LIG 1 9.008 -0.911 -3.151 0.00 0.00 +0.046 A ATOM 55 C LIG 1 9.561 -2.064 -2.607 0.00 0.00 +0.117 A ATOM 56 C LIG 1 8.835 -2.849 -1.721 0.00 0.00 +0.046 A ATOM 57 C LIG 1 7.536 -2.475 -1.368 0.00 0.00 +0.011 A BRANCH 55 58 ATOM 58 O LIG 1 10.824 -2.465 -2.924 0.00 0.00 -0.507 OA ATOM 59 H LIG 1 11.218 -1.811 -3.524 0.00 0.00 +0.292 HD ENDBRANCH 55 58 ENDBRANCH 51 52 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 3 47 TORSDOF 17