REMARK Name = BDB005978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.625 0.592 1.490 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -5.296 1.304 0.329 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -4.050 1.146 -0.278 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -3.117 0.235 0.236 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -1.782 0.031 -0.449 0.00 0.00 +0.137 C ATOM 6 N LIG 1 -0.738 -0.499 0.440 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -1.030 -1.334 1.507 0.00 0.00 +0.221 C ATOM 8 C LIG 1 -2.481 -1.521 1.908 0.00 0.00 +0.131 C ATOM 9 O LIG 1 -0.161 -1.942 2.137 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.446 -0.502 1.376 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -4.698 -0.325 1.995 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -1.900 -0.770 -1.744 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -1.658 -0.139 -2.977 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.759 -0.848 -4.177 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.103 -2.197 -4.156 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.228 -3.071 -5.633 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.347 -2.841 -2.947 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.247 -2.132 -1.747 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 0.664 -0.282 0.025 0.00 0.00 +0.077 C ATOM 20 C LIG 1 1.363 -1.559 -0.480 0.00 0.00 +0.023 C ATOM 21 C LIG 1 2.603 -1.933 0.329 0.00 0.00 +0.008 C ATOM 22 C LIG 1 3.634 -0.790 0.503 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.930 0.582 0.647 0.00 0.00 +0.008 C ATOM 24 C LIG 1 1.477 0.464 1.095 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 4.756 -0.759 -0.588 0.00 0.00 +0.066 C ATOM 26 C LIG 1 5.527 -2.088 -0.659 0.00 0.00 +0.041 C BRANCH 25 27 ATOM 27 O LIG 1 4.121 -0.566 -1.862 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 4.807 -0.622 -2.550 0.00 0.00 +0.210 HD ENDBRANCH 25 27 BRANCH 25 29 ATOM 29 C LIG 1 5.759 0.416 -0.410 0.00 0.00 +0.035 C BRANCH 29 30 ATOM 30 C LIG 1 6.563 0.403 0.897 0.00 0.00 +0.006 C BRANCH 30 31 ATOM 31 C LIG 1 7.460 1.644 1.072 0.00 0.00 -0.017 C ATOM 32 C LIG 1 8.553 1.733 0.006 0.00 0.00 +0.007 C ATOM 33 C LIG 1 8.099 1.628 2.464 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 35 ATOM 34 C LIG 1 -7.128 0.282 3.316 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -6.851 0.850 2.042 0.00 0.00 -0.491 OA ENDBRANCH 1 35 BRANCH 2 36 ATOM 36 O LIG 1 -6.131 2.239 -0.229 0.00 0.00 -0.486 OA BRANCH 36 37 ATOM 37 C LIG 1 -7.288 1.648 -0.845 0.00 0.00 +0.167 C ATOM 38 C LIG 1 -8.494 2.504 -0.475 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -7.079 1.645 -2.357 0.00 0.00 +0.051 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 10