REMARK Name = BDB040948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.309 0.865 -1.456 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.627 0.443 -0.151 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.232 -0.766 0.402 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -1.545 -0.667 1.778 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.054 0.537 2.063 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.367 -1.639 2.885 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.609 -1.809 -0.466 0.00 0.00 +0.090 C ATOM 8 C LIG 1 0.289 -1.117 -1.512 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.356 1.080 0.855 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.454 0.038 -2.226 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -0.162 0.321 -3.393 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.032 -2.991 0.235 0.00 0.00 -0.000 A ATOM 13 S LIG 1 1.481 -2.867 1.145 0.00 0.00 -0.101 S ATOM 14 C LIG 1 1.470 -4.528 1.531 0.00 0.00 +0.048 A ATOM 15 C LIG 1 0.391 -5.195 0.991 0.00 0.00 -0.043 A ATOM 16 C LIG 1 0.122 -6.653 1.152 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.432 -4.297 0.239 0.00 0.00 +0.015 A ENDBRANCH 7 12 BRANCH 9 18 ATOM 18 C LIG 1 -3.406 2.032 0.796 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.290 2.054 -0.287 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.337 2.978 -0.316 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.517 3.864 0.746 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.664 3.815 1.849 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.618 2.892 1.883 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 8 24 ATOM 24 N LIG 1 1.510 -0.499 -0.974 0.00 0.00 -0.299 N ATOM 25 H LIG 1 1.409 0.125 -0.184 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.745 -0.718 -1.538 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.949 -1.521 -2.440 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.877 0.051 -0.955 0.00 0.00 +0.037 A ATOM 29 C LIG 1 3.710 1.346 -0.446 0.00 0.00 +0.025 A ATOM 30 C LIG 1 4.803 2.043 0.100 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.066 1.430 0.108 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.237 0.147 -0.414 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.146 -0.539 -0.948 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 4.631 3.446 0.627 0.00 0.00 +0.417 C ATOM 35 F LIG 1 4.897 4.391 -0.315 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.447 3.724 1.681 0.00 0.00 -0.166 F ATOM 37 F LIG 1 3.364 3.698 1.062 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 8 24 BRANCH 1 39 ATOM 38 C LIG 1 -2.469 2.236 -3.215 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.548 2.207 -1.999 0.00 0.00 +0.112 C ENDBRANCH 1 39 TORSDOF 6