REMARK Name = BDB017799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.012 0.065 -2.784 0.00 0.00 +0.093 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.665 0.518 -4.228 0.00 0.00 +0.011 C ATOM 3 C LIG 1 1.825 0.297 -5.208 0.00 0.00 +0.005 C ATOM 4 C LIG 1 1.389 0.523 -6.660 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.285 1.571 -6.811 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.330 2.607 -5.696 0.00 0.00 +0.000 C ATOM 7 C LIG 1 0.149 1.971 -4.313 0.00 0.00 +0.005 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 -0.181 0.130 -1.923 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -0.546 1.060 -1.741 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.109 -0.897 -1.909 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.952 -1.968 -2.491 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 -2.366 -0.598 -1.078 0.00 0.00 +0.165 C BRANCH 12 13 ATOM 13 N LIG 1 -3.521 -0.872 -1.930 0.00 0.00 -0.304 N ATOM 14 H LIG 1 -3.690 -1.847 -2.168 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -3.940 0.078 -2.837 0.00 0.00 +0.213 C ATOM 16 O LIG 1 -3.463 1.209 -2.883 0.00 0.00 -0.276 OA BRANCH 15 17 ATOM 17 C LIG 1 -5.047 -0.423 -3.746 0.00 0.00 +0.092 C ATOM 18 C LIG 1 -5.472 0.617 -4.772 0.00 0.00 +0.013 C ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -2.320 -1.482 0.173 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 C LIG 1 -3.419 -1.147 1.134 0.00 0.00 +0.082 A ATOM 21 S LIG 1 -3.265 0.197 2.194 0.00 0.00 -0.072 S ATOM 22 C LIG 1 -4.824 -0.137 2.843 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -5.346 -1.267 2.213 0.00 0.00 +0.078 A ATOM 24 C LIG 1 -6.620 -1.726 2.600 0.00 0.00 +0.029 A ATOM 25 C LIG 1 -7.334 -1.047 3.595 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -6.807 0.092 4.217 0.00 0.00 -0.044 A ATOM 27 C LIG 1 -5.532 0.554 3.842 0.00 0.00 +0.021 A ATOM 28 N LIG 1 -4.534 -1.835 1.245 0.00 0.00 -0.244 NA BRANCH 26 29 ATOM 29 C LIG 1 -7.577 0.836 5.297 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -8.949 1.306 4.803 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -7.713 -0.015 6.563 0.00 0.00 +0.012 C ENDBRANCH 26 29 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 10 12 ENDBRANCH 1 8 BRANCH 1 32 ATOM 32 C LIG 1 2.172 0.846 -2.124 0.00 0.00 +0.127 C BRANCH 32 34 ATOM 33 C LIG 1 3.378 -0.815 -0.772 0.00 0.00 +0.241 C ATOM 34 N LIG 1 2.533 0.266 -0.838 0.00 0.00 -0.310 N ATOM 35 H LIG 1 1.900 0.442 -0.070 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 4.006 -1.228 -1.740 0.00 0.00 -0.271 OA BRANCH 33 38 ATOM 37 C LIG 1 3.577 -2.826 0.529 0.00 0.00 +0.019 C ATOM 38 C LIG 1 3.462 -1.485 0.561 0.00 0.00 +0.021 C BRANCH 38 39 ATOM 39 C LIG 1 3.365 -0.708 1.849 0.00 0.00 +0.124 C BRANCH 39 40 ATOM 40 N LIG 1 4.565 -0.033 2.348 0.00 0.00 -0.296 NA ATOM 41 C LIG 1 5.650 -0.964 2.699 0.00 0.00 +0.100 C ATOM 42 C LIG 1 6.865 -0.234 3.322 0.00 0.00 +0.100 C ATOM 43 N LIG 1 7.391 0.840 2.452 0.00 0.00 -0.298 NA ATOM 44 C LIG 1 6.286 1.754 2.088 0.00 0.00 +0.100 C ATOM 45 C LIG 1 5.086 1.012 1.453 0.00 0.00 +0.100 C BRANCH 43 46 ATOM 46 C LIG 1 8.477 1.601 3.106 0.00 0.00 +0.112 C BRANCH 46 47 ATOM 47 C LIG 1 9.730 0.771 3.435 0.00 0.00 +0.171 C BRANCH 47 48 ATOM 48 O LIG 1 9.583 0.095 4.681 0.00 0.00 -0.394 OA ATOM 49 H LIG 1 10.357 -0.484 4.779 0.00 0.00 +0.209 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 16