REMARK Name = BDB013445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.648 -1.934 0.898 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.018 -0.709 1.200 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -0.479 -0.435 2.484 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.327 -1.400 3.476 0.00 0.00 +0.128 A ATOM 5 F LIG 1 -0.790 -1.171 4.713 0.00 0.00 -0.205 F ATOM 6 C LIG 1 0.296 -2.613 3.208 0.00 0.00 +0.039 A ATOM 7 C LIG 1 0.784 -2.879 1.926 0.00 0.00 +0.007 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.161 -2.154 -0.530 0.00 0.00 +0.060 C BRANCH 8 19 ATOM 9 C LIG 1 1.363 -0.381 -2.969 0.00 0.00 +0.046 C ATOM 10 C LIG 1 2.500 -0.496 -1.992 0.00 0.00 -0.017 A ATOM 11 C LIG 1 3.698 0.225 -2.196 0.00 0.00 +0.116 A ATOM 12 N LIG 1 4.051 1.087 -3.204 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 5.280 1.526 -2.969 0.00 0.00 -0.065 NA ATOM 14 N LIG 1 5.702 0.945 -1.833 0.00 0.00 -0.247 N ATOM 15 C LIG 1 7.015 1.246 -1.330 0.00 0.00 +0.175 C ATOM 16 C LIG 1 4.753 0.116 -1.298 0.00 0.00 +0.089 A ATOM 17 C LIG 1 4.705 -0.690 -0.162 0.00 0.00 +0.030 A ATOM 18 C LIG 1 3.523 -1.405 0.047 0.00 0.00 +0.007 A ATOM 19 C LIG 1 2.419 -1.319 -0.831 0.00 0.00 -0.034 A ENDBRANCH 8 19 BRANCH 8 20 ATOM 20 C LIG 1 1.425 -3.609 -0.952 0.00 0.00 +0.133 C BRANCH 20 21 ATOM 21 C LIG 1 0.165 -4.424 -0.962 0.00 0.00 +0.306 C ATOM 22 O LIG 1 -0.090 -5.360 -0.222 0.00 0.00 -0.251 OA BRANCH 21 23 ATOM 23 O LIG 1 -0.702 -4.046 -1.919 0.00 0.00 -0.481 OA ATOM 24 H LIG 1 -1.460 -4.661 -1.818 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 8 20 ENDBRANCH 1 8 BRANCH 3 25 ATOM 25 C LIG 1 -1.146 0.886 2.783 0.00 0.00 +0.147 C BRANCH 25 26 ATOM 26 N LIG 1 -2.312 1.153 1.890 0.00 0.00 -0.169 NA ATOM 27 S LIG 1 -2.703 2.802 1.770 0.00 0.00 +0.065 S ATOM 28 O LIG 1 -1.458 3.525 1.603 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 -3.604 3.123 2.857 0.00 0.00 -0.153 OA ATOM 30 C LIG 1 -3.595 2.988 0.250 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -4.303 1.963 -0.378 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -4.861 2.199 -1.643 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -4.752 3.447 -2.260 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -4.067 4.474 -1.623 0.00 0.00 +0.002 A ATOM 35 O LIG 1 -4.518 0.692 0.072 0.00 0.00 -0.489 OA ATOM 36 C LIG 1 -4.746 0.587 1.474 0.00 0.00 +0.246 C ATOM 37 C LIG 1 -3.484 4.244 -0.377 0.00 0.00 +0.032 A ATOM 38 C LIG 1 -3.450 0.225 2.188 0.00 0.00 +0.151 C ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 7