REMARK Name = BDB051998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.965 0.418 -0.314 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.971 -0.932 0.015 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.426 -1.605 -0.344 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.135 -0.063 -0.850 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.756 0.904 -0.795 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.241 3.128 0.143 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.954 3.482 0.551 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.887 2.593 0.395 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.095 1.328 -0.165 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.384 0.983 -0.590 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.452 1.875 -0.432 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -7.519 3.779 -0.052 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.192 4.087 0.356 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.000 -1.784 0.618 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.562 -1.442 1.855 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -4.555 -2.239 2.432 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.002 -3.401 1.786 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -4.445 -3.739 0.544 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.452 -2.941 -0.032 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -6.091 -4.249 2.397 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -7.333 -3.858 1.998 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -5.990 -5.567 2.067 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -6.104 -4.207 3.758 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.542 0.108 -1.341 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.408 -0.043 -0.215 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.750 0.069 -0.442 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.549 -0.127 0.687 0.00 0.00 +0.052 A ATOM 28 C LIG 1 5.948 -0.045 0.612 0.00 0.00 -0.005 A ATOM 29 C LIG 1 6.774 -0.265 1.849 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.553 0.252 -0.620 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.754 0.435 -1.752 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.359 0.348 -1.663 0.00 0.00 +0.049 A BRANCH 30 33 ATOM 33 O LIG 1 7.923 0.289 -0.620 0.00 0.00 -0.481 OA BRANCH 33 34 ATOM 34 C LIG 1 8.565 1.015 -1.669 0.00 0.00 +0.349 C BRANCH 34 35 ATOM 35 C LIG 1 8.937 0.113 -2.835 0.00 0.00 +0.343 C ATOM 36 O LIG 1 9.304 0.521 -3.927 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 8.839 -1.208 -2.544 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 8.509 -1.331 -1.627 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11