REMARK Name = BDB040922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.327 -1.261 -0.585 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.920 -0.102 -0.049 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.211 0.980 0.438 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.156 2.016 0.580 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.378 1.610 0.221 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.929 3.423 0.995 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.261 0.950 0.650 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.738 -0.517 0.672 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.263 0.265 0.038 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.075 -1.358 -0.448 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.765 -2.120 -1.136 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.893 1.828 -0.425 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.787 2.840 -0.020 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.422 3.656 -0.958 0.00 0.00 +0.038 A ATOM 15 C LIG 1 2.172 3.466 -2.310 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.782 4.247 -3.211 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.304 2.473 -2.740 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.669 1.653 -1.804 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.435 -0.537 0.098 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.378 -1.864 0.537 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.544 -2.630 0.608 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.772 -2.069 0.259 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.840 -0.736 -0.144 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.678 0.034 -0.215 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.192 -0.671 0.583 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.527 -1.291 -0.149 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.030 -0.234 1.578 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.624 0.320 2.594 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.483 -0.477 1.379 0.00 0.00 +0.038 A ATOM 30 C LIG 1 5.050 -0.551 0.101 0.00 0.00 +0.028 A ATOM 31 C LIG 1 6.421 -0.770 -0.029 0.00 0.00 +0.019 A ATOM 32 BR LIG 1 7.192 -0.871 -1.753 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 7.233 -0.907 1.097 0.00 0.00 +0.015 A ATOM 34 C LIG 1 6.671 -0.817 2.370 0.00 0.00 +0.002 A ATOM 35 C LIG 1 5.300 -0.597 2.512 0.00 0.00 +0.013 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 37 ATOM 36 C LIG 1 -1.933 -3.558 -1.389 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -1.941 -2.057 -1.657 0.00 0.00 +0.112 C ENDBRANCH 1 37 TORSDOF 5