REMARK Name = BDB020246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.369 0.711 1.584 0.00 0.00 +0.179 C ATOM 2 N LIG 1 1.449 -0.336 1.074 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.076 -0.057 1.159 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.341 0.923 1.782 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.990 -0.946 -0.145 0.00 0.00 +0.127 C ATOM 6 C LIG 1 2.147 0.120 -1.249 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.838 1.334 -0.781 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.475 2.197 -1.665 0.00 0.00 +0.408 C ATOM 9 O LIG 1 3.929 3.287 -1.334 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.494 1.852 0.564 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 2.488 2.306 3.422 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 2.159 1.188 3.034 0.00 0.00 +0.235 C ATOM 13 N LIG 1 1.755 0.185 3.891 0.00 0.00 -0.309 N ATOM 14 H LIG 1 1.558 -0.729 3.507 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 1.642 0.375 5.315 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 2.848 -0.234 5.955 0.00 0.00 +0.007 A ATOM 17 S LIG 1 2.810 -1.845 6.538 0.00 0.00 -0.100 S ATOM 18 C LIG 1 4.439 -1.766 7.053 0.00 0.00 +0.045 A ATOM 19 C LIG 1 5.004 -0.538 6.791 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.087 0.345 6.152 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -0.921 -1.064 0.514 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -2.289 -0.497 0.526 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -2.356 0.145 1.325 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.672 0.203 -0.707 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -4.212 0.305 -0.764 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -4.732 1.665 -0.305 0.00 0.00 +0.014 C ATOM 27 C LIG 1 -4.174 2.819 -1.162 0.00 0.00 +0.077 C ATOM 28 C LIG 1 -2.792 2.500 -1.762 0.00 0.00 +0.014 C ATOM 29 C LIG 1 -1.998 1.581 -0.840 0.00 0.00 +0.019 C BRANCH 27 30 ATOM 30 C LIG 1 -5.132 3.231 -2.228 0.00 0.00 +0.224 A ATOM 31 O LIG 1 -5.476 2.299 -3.177 0.00 0.00 -0.393 OA ATOM 32 C LIG 1 -6.327 3.028 -3.935 0.00 0.00 +0.414 A ATOM 33 N LIG 1 -6.512 4.259 -3.540 0.00 0.00 -0.072 NA ATOM 34 N LIG 1 -5.724 4.396 -2.413 0.00 0.00 -0.109 NA BRANCH 32 35 ATOM 35 O LIG 1 -6.872 2.443 -4.976 0.00 0.00 -0.464 OA ATOM 36 H LIG 1 -7.427 3.156 -5.336 0.00 0.00 +0.297 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 37 ATOM 37 C LIG 1 -0.900 -2.372 1.334 0.00 0.00 +0.031 C BRANCH 37 38 ATOM 38 C LIG 1 -1.325 -3.639 0.560 0.00 0.00 -0.009 C ATOM 39 C LIG 1 -1.088 -4.875 1.449 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.500 -6.171 0.757 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -2.950 -6.119 0.293 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -3.199 -4.911 -0.600 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -2.782 -3.604 0.073 0.00 0.00 +0.003 C ENDBRANCH 37 38 ENDBRANCH 21 37 ENDBRANCH 3 21 BRANCH 8 44 ATOM 44 O LIG 1 3.528 1.682 -2.956 0.00 0.00 -0.410 OA BRANCH 44 45 ATOM 45 C LIG 1 4.312 2.448 -3.822 0.00 0.00 +0.151 A ATOM 46 C LIG 1 5.674 2.173 -3.974 0.00 0.00 +0.083 A ATOM 47 CL LIG 1 6.440 0.906 -3.090 0.00 0.00 -0.080 Cl ATOM 48 C LIG 1 6.430 2.926 -4.873 0.00 0.00 +0.024 A ATOM 49 C LIG 1 5.819 3.939 -5.620 0.00 0.00 +0.002 A ATOM 50 C LIG 1 4.454 4.195 -5.473 0.00 0.00 +0.004 A ATOM 51 C LIG 1 3.692 3.445 -4.577 0.00 0.00 +0.048 A ENDBRANCH 44 45 ENDBRANCH 8 44 TORSDOF 12