REMARK Name = BDB005979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.918 -1.234 -0.625 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -4.550 -0.035 0.004 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -3.217 0.384 0.010 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -2.211 -0.413 -0.554 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.768 0.058 -0.574 0.00 0.00 +0.137 C ATOM 6 N LIG 1 0.202 -1.054 -0.614 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -0.092 -2.259 -1.247 0.00 0.00 +0.221 C ATOM 8 C LIG 1 -1.501 -2.491 -1.759 0.00 0.00 +0.131 C ATOM 9 O LIG 1 0.758 -3.139 -1.418 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -2.562 -1.635 -1.131 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.912 -2.032 -1.179 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -0.523 1.122 -1.641 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -0.516 0.820 -3.013 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.297 1.820 -3.965 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.090 3.135 -3.558 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.183 4.363 -4.730 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.105 3.461 -2.205 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.323 2.461 -1.253 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 1.603 -0.851 -0.176 0.00 0.00 +0.077 C ATOM 20 C LIG 1 1.811 0.171 0.948 0.00 0.00 +0.023 C ATOM 21 C LIG 1 3.247 0.154 1.488 0.00 0.00 +0.008 C ATOM 22 C LIG 1 4.312 -0.215 0.431 0.00 0.00 +0.025 C ATOM 23 C LIG 1 3.823 0.186 -0.971 0.00 0.00 +0.008 C ATOM 24 C LIG 1 2.545 -0.560 -1.364 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 5.748 0.315 0.770 0.00 0.00 +0.094 C ATOM 26 C LIG 1 5.860 1.838 0.621 0.00 0.00 +0.047 C BRANCH 25 27 ATOM 27 C LIG 1 6.204 -0.157 2.136 0.00 0.00 +0.022 A ATOM 28 C LIG 1 6.370 -1.470 2.550 0.00 0.00 +0.201 A ATOM 29 O LIG 1 6.777 -1.533 3.841 0.00 0.00 -0.471 OA ATOM 30 C LIG 1 6.889 -0.256 4.279 0.00 0.00 +0.195 A ATOM 31 C LIG 1 6.553 0.624 3.278 0.00 0.00 +0.047 A ENDBRANCH 25 27 BRANCH 25 32 ATOM 32 O LIG 1 6.644 -0.209 -0.223 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 6.660 -1.176 -0.119 0.00 0.00 +0.211 HD ENDBRANCH 25 32 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 35 ATOM 34 C LIG 1 -6.648 -2.736 -1.300 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -6.257 -1.522 -0.673 0.00 0.00 -0.491 OA ENDBRANCH 1 35 BRANCH 2 36 ATOM 36 O LIG 1 -5.444 0.843 0.559 0.00 0.00 -0.486 OA BRANCH 36 37 ATOM 37 C LIG 1 -6.205 0.293 1.648 0.00 0.00 +0.167 C ATOM 38 C LIG 1 -7.659 0.717 1.456 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -5.648 0.861 2.955 0.00 0.00 +0.051 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8