REMARK Name = BDB048880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.519 -0.035 1.380 0.00 0.00 +0.145 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.010 0.082 1.246 0.00 0.00 +0.128 C ATOM 3 O LIG 1 0.578 -1.040 0.637 0.00 0.00 -0.485 OA ATOM 4 C LIG 1 2.010 -1.170 0.741 0.00 0.00 +0.134 C ATOM 5 C LIG 1 2.706 0.177 0.485 0.00 0.00 +0.166 C ATOM 6 O LIG 1 4.127 0.032 0.526 0.00 0.00 -0.366 OA ATOM 7 C LIG 1 4.619 -0.773 -0.573 0.00 0.00 +0.150 C ATOM 8 C LIG 1 3.997 -2.180 -0.501 0.00 0.00 +0.038 C ATOM 9 C LIG 1 2.237 1.206 1.505 0.00 0.00 +0.066 C ATOM 10 C LIG 1 2.345 -1.794 2.111 0.00 0.00 +0.058 C ATOM 11 C LIG 1 2.470 -2.126 -0.376 0.00 0.00 +0.053 C ATOM 12 C LIG 1 0.752 1.115 1.689 0.00 0.00 +0.020 C BRANCH 7 13 ATOM 13 C LIG 1 6.195 -0.736 -0.555 0.00 0.00 +0.093 C ATOM 14 O LIG 1 6.521 0.651 -0.786 0.00 0.00 -0.364 OA ATOM 15 C LIG 1 7.822 1.181 -0.463 0.00 0.00 +0.077 C ATOM 16 C LIG 1 7.585 2.705 -0.416 0.00 0.00 +0.042 C ATOM 17 C LIG 1 8.794 0.904 -1.622 0.00 0.00 +0.042 C ATOM 18 C LIG 1 8.298 0.683 0.916 0.00 0.00 +0.088 C ATOM 19 BR LIG 1 10.135 1.208 1.344 0.00 0.00 -0.085 Br ATOM 20 C LIG 1 8.179 -0.827 1.053 0.00 0.00 +0.020 C ATOM 21 C LIG 1 6.735 -1.236 0.801 0.00 0.00 +0.038 C ATOM 22 C LIG 1 6.735 -1.590 -1.714 0.00 0.00 +0.044 C ENDBRANCH 7 13 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 O LIG 1 -1.805 -1.418 1.681 0.00 0.00 -0.379 OA ATOM 24 H LIG 1 -1.083 -1.928 1.265 0.00 0.00 +0.211 HD ENDBRANCH 1 23 BRANCH 1 25 ATOM 25 C LIG 1 -2.158 0.282 0.007 0.00 0.00 +0.047 C BRANCH 25 26 ATOM 26 C LIG 1 -3.679 0.035 -0.051 0.00 0.00 +0.037 C BRANCH 26 27 ATOM 27 C LIG 1 -4.250 0.332 -1.449 0.00 0.00 +0.146 C BRANCH 27 30 ATOM 28 C LIG 1 -7.335 -0.118 0.136 0.00 0.00 +0.150 C ATOM 29 O LIG 1 -6.494 0.785 -0.608 0.00 0.00 -0.365 OA ATOM 30 C LIG 1 -5.766 0.027 -1.608 0.00 0.00 +0.093 C ATOM 31 C LIG 1 -6.274 0.517 -2.976 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -6.145 -1.443 -1.402 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -7.503 -1.351 -0.742 0.00 0.00 +0.037 C BRANCH 28 35 ATOM 34 C LIG 1 -8.324 1.661 1.620 0.00 0.00 +0.043 C ATOM 35 C LIG 1 -8.645 0.564 0.597 0.00 0.00 +0.087 C ATOM 36 C LIG 1 -9.439 1.186 -0.559 0.00 0.00 +0.043 C BRANCH 35 37 ATOM 37 O LIG 1 -9.478 -0.394 1.263 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -9.890 -0.960 0.589 0.00 0.00 +0.210 HD ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 30 BRANCH 27 39 ATOM 39 O LIG 1 -4.029 1.732 -1.691 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -4.754 2.196 -1.227 0.00 0.00 +0.210 HD ENDBRANCH 27 39 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 1 41 ATOM 41 C LIG 1 -2.135 0.797 2.539 0.00 0.00 +0.198 C BRANCH 41 42 ATOM 42 O LIG 1 -2.195 2.200 2.291 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 -2.833 2.348 1.572 0.00 0.00 +0.210 HD ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 12