REMARK Name = BDB006540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.411 -0.627 -3.358 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.824 0.142 -2.226 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -1.381 0.293 -0.918 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.503 1.080 -0.170 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.757 1.399 1.176 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.931 0.918 1.762 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.835 0.146 1.032 0.00 0.00 +0.037 A ATOM 8 N LIG 1 0.559 1.404 -0.999 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -2.561 -0.184 -0.304 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.368 0.852 -2.252 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.340 1.021 -3.371 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.070 -0.330 1.716 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -5.171 -0.538 0.913 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -5.156 -0.183 -0.033 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.084 -0.483 2.932 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.456 -0.922 1.474 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -6.465 -2.394 1.899 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -7.555 -0.599 0.480 0.00 0.00 -0.024 A ATOM 19 C LIG 1 -8.368 0.525 0.680 0.00 0.00 +0.040 A ATOM 20 C LIG 1 -9.350 0.820 -0.256 0.00 0.00 +0.107 A ATOM 21 BR LIG 1 -10.450 2.340 0.021 0.00 0.00 -0.029 Br ATOM 22 N LIG 1 -9.567 0.085 -1.367 0.00 0.00 -0.248 NA ATOM 23 C LIG 1 -8.772 -0.988 -1.551 0.00 0.00 +0.112 A ATOM 24 C LIG 1 -7.765 -1.362 -0.675 0.00 0.00 +0.025 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 1.685 2.256 -0.611 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 2.957 1.478 -0.366 0.00 0.00 -0.028 A ATOM 27 C LIG 1 4.143 1.855 -1.011 0.00 0.00 +0.006 A ATOM 28 C LIG 1 5.336 1.167 -0.770 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.377 0.094 0.132 0.00 0.00 -0.017 A ATOM 30 C LIG 1 4.191 -0.277 0.780 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.997 0.409 0.539 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 6.628 -0.640 0.374 0.00 0.00 -0.004 A ATOM 33 C LIG 1 7.708 -0.121 1.117 0.00 0.00 +0.067 A ATOM 34 C LIG 1 8.888 -0.872 1.268 0.00 0.00 +0.015 A ATOM 35 C LIG 1 9.005 -2.136 0.690 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.945 -2.662 -0.040 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.771 -1.922 -0.196 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 7.620 1.200 1.792 0.00 0.00 +0.337 C ATOM 39 O LIG 1 6.638 1.724 2.281 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.815 1.823 1.813 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 8.620 2.671 2.266 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8