REMARK Name = BDB050624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.575 -0.491 -2.371 0.00 0.00 +0.143 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.568 -1.786 -0.415 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -3.368 -0.565 -1.087 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.881 0.625 -0.536 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -4.606 0.611 0.659 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.801 -0.615 1.296 0.00 0.00 +0.130 A ATOM 7 F LIG 1 -5.503 -0.653 2.439 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -4.293 -1.803 0.778 0.00 0.00 +0.084 A BRANCH 2 9 ATOM 9 O LIG 1 -3.000 -2.889 -0.999 0.00 0.00 -0.492 OA BRANCH 9 10 ATOM 10 C LIG 1 -3.280 -4.163 -0.417 0.00 0.00 +0.229 C BRANCH 10 12 ATOM 11 C LIG 1 -2.845 -6.625 -0.745 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -2.609 -5.225 -1.283 0.00 0.00 +0.038 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 5 13 ATOM 13 C LIG 1 -5.165 1.883 1.244 0.00 0.00 +0.052 C BRANCH 13 14 ATOM 14 C LIG 1 -6.417 2.398 0.519 0.00 0.00 +0.102 C BRANCH 14 15 ATOM 15 C LIG 1 -7.630 1.478 0.498 0.00 0.00 +0.308 C ATOM 16 O LIG 1 -8.462 1.520 -0.401 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 -7.799 0.663 1.556 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -7.084 0.642 2.218 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 BRANCH 14 19 ATOM 19 C LIG 1 -6.844 3.796 1.006 0.00 0.00 +0.011 C ATOM 20 C LIG 1 -7.197 3.881 2.485 0.00 0.00 +0.004 C ENDBRANCH 14 19 ENDBRANCH 13 14 ENDBRANCH 5 13 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 N LIG 1 -1.155 -0.447 -2.100 0.00 0.00 -0.307 N ATOM 22 H LIG 1 -0.755 -1.291 -1.718 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 -0.496 0.750 -1.922 0.00 0.00 +0.244 C ATOM 24 O LIG 1 -1.026 1.846 -2.069 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 0.927 0.658 -1.489 0.00 0.00 +0.037 A ATOM 26 C LIG 1 1.477 1.725 -0.777 0.00 0.00 +0.013 A ATOM 27 C LIG 1 2.809 1.676 -0.352 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.633 0.568 -0.631 0.00 0.00 -0.041 A ATOM 29 C LIG 1 3.063 -0.487 -1.365 0.00 0.00 +0.005 A ATOM 30 C LIG 1 1.729 -0.444 -1.792 0.00 0.00 +0.013 A BRANCH 28 31 ATOM 31 C LIG 1 5.093 0.552 -0.148 0.00 0.00 -0.003 C ATOM 32 C LIG 1 5.873 1.752 -0.762 0.00 0.00 +0.015 C ATOM 33 C LIG 1 7.324 1.795 -0.248 0.00 0.00 -0.010 C ATOM 34 C LIG 1 7.315 1.925 1.284 0.00 0.00 +0.007 C ATOM 35 C LIG 1 6.596 0.719 1.912 0.00 0.00 -0.010 C ATOM 36 C LIG 1 7.319 -0.572 1.505 0.00 0.00 +0.007 C ATOM 37 C LIG 1 7.322 -0.708 -0.024 0.00 0.00 -0.010 C ATOM 38 C LIG 1 8.043 0.498 -0.644 0.00 0.00 +0.007 C ATOM 39 C LIG 1 5.144 0.674 1.404 0.00 0.00 +0.015 C ATOM 40 C LIG 1 5.871 -0.745 -0.532 0.00 0.00 +0.015 C ENDBRANCH 28 31 ENDBRANCH 23 25 ENDBRANCH 1 21 TORSDOF 12