REMARK Name = BDB040296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.692 -0.117 -1.132 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.258 -1.393 -0.697 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.892 -1.710 -0.564 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.026 -0.710 -0.869 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.520 -0.732 -0.823 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.896 0.612 -1.254 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.768 1.390 -1.533 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.659 2.545 -1.902 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.406 0.542 -1.292 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.743 0.867 -1.435 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.253 1.022 -1.357 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -4.294 0.130 -1.040 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -5.668 0.477 -1.083 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -5.960 1.791 -1.482 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.951 2.692 -1.822 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.611 2.309 -1.758 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -6.816 -0.579 -0.634 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -8.167 -0.538 -1.431 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -7.626 -1.669 -2.327 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -7.021 -1.265 -3.467 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -8.530 -2.609 -2.680 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -6.684 -2.050 -1.171 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -7.051 -0.479 0.891 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -5.830 -0.826 1.674 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -5.110 0.042 2.456 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -5.379 1.431 2.708 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -4.049 -0.666 2.929 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -4.101 -1.893 2.468 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -5.226 -1.997 1.686 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 0.447 -3.064 -0.077 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -0.598 -3.557 -0.797 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.422 -4.012 -0.139 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.031 -3.032 1.217 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 4.173 0.175 -1.273 0.00 0.00 +0.119 C BRANCH 34 40 ATOM 35 C LIG 1 7.184 -0.039 1.071 0.00 0.00 +0.070 C ATOM 36 N LIG 1 6.846 1.070 1.992 0.00 0.00 -0.311 NA ATOM 37 H LIG 1 7.083 1.952 1.540 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 5.394 1.060 2.239 0.00 0.00 +0.096 C ATOM 39 C LIG 1 4.557 1.126 0.942 0.00 0.00 +0.100 C ATOM 40 N LIG 1 4.903 0.046 -0.004 0.00 0.00 -0.295 NA ATOM 41 C LIG 1 6.362 0.048 -0.249 0.00 0.00 +0.103 C BRANCH 35 43 ATOM 42 C LIG 1 9.491 -0.406 2.093 0.00 0.00 +0.009 C ATOM 43 C LIG 1 8.713 -0.119 0.801 0.00 0.00 +0.001 C ATOM 44 C LIG 1 9.303 1.119 0.116 0.00 0.00 +0.009 C ENDBRANCH 35 43 ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 8