REMARK Name = BDB006525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.551 3.565 -2.878 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.886 2.290 -2.487 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.265 1.432 -1.408 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.380 0.352 -1.395 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.476 -0.678 -0.442 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.499 -0.610 0.509 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.407 0.451 0.506 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.520 0.552 -2.428 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.289 1.481 -0.438 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.219 1.719 -3.103 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.001 2.208 -4.275 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.508 0.539 1.504 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.030 -0.665 1.932 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.787 -1.500 1.419 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.919 1.632 1.873 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.215 -0.717 2.782 0.00 0.00 +0.101 C ATOM 17 C LIG 1 5.202 -2.012 3.597 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.511 -0.609 1.985 0.00 0.00 -0.014 A ATOM 19 C LIG 1 7.653 0.042 2.489 0.00 0.00 +0.023 A ATOM 20 BR LIG 1 7.707 0.850 4.211 0.00 0.00 -0.050 Br ATOM 21 C LIG 1 8.833 0.108 1.736 0.00 0.00 +0.015 A ATOM 22 C LIG 1 8.901 -0.481 0.476 0.00 0.00 +0.001 A ATOM 23 C LIG 1 7.791 -1.143 -0.035 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.612 -1.212 0.713 0.00 0.00 +0.006 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -1.596 -0.381 -2.772 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -2.740 -0.373 -1.785 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -3.280 0.820 -1.285 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.365 0.799 -0.403 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -4.949 -0.412 -0.009 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -4.416 -1.604 -0.518 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -3.331 -1.585 -1.401 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -6.077 -0.431 0.934 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -7.401 -0.746 0.563 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -8.418 -0.782 1.536 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -8.132 -0.507 2.873 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.832 -0.189 3.250 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.817 -0.152 2.291 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -7.770 -1.002 -0.853 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -7.288 -0.504 -1.852 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -8.759 -1.913 -0.948 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -8.897 -1.997 -1.915 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8