REMARK Name = BDB018051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.328 0.069 -0.237 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.779 1.329 -0.532 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.146 2.141 -1.367 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.536 1.525 0.306 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -0.747 1.151 -0.444 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.633 0.507 0.657 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.542 -0.579 0.107 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.875 -0.238 0.358 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.935 -1.028 -0.035 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.629 -2.208 -0.711 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.297 -2.571 -0.978 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.904 -3.241 -1.232 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.948 0.967 1.034 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.791 1.427 1.346 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.240 -1.752 -0.569 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -0.706 0.110 1.738 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -2.685 1.500 1.278 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.478 2.537 1.886 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.661 0.453 1.381 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.521 -0.631 0.734 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.408 2.195 -1.328 0.00 0.00 -0.005 A ATOM 22 C LIG 1 -1.378 3.573 -1.071 0.00 0.00 +0.141 A ATOM 23 F LIG 1 -0.742 4.040 0.011 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.020 4.481 -1.918 0.00 0.00 +0.053 A ATOM 25 BR LIG 1 -1.972 6.338 -1.551 0.00 0.00 -0.047 Br ATOM 26 C LIG 1 -2.708 4.031 -3.042 0.00 0.00 +0.018 A ATOM 27 C LIG 1 -2.754 2.667 -3.316 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -2.112 1.760 -2.469 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 5.705 -1.731 -2.088 0.00 0.00 +0.059 A ATOM 30 C LIG 1 4.895 -2.475 -1.230 0.00 0.00 +0.017 A ATOM 31 C LIG 1 3.783 -1.873 -0.625 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.460 -0.525 -0.861 0.00 0.00 +0.036 A ATOM 33 C LIG 1 4.302 0.204 -1.714 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.419 -0.388 -2.318 0.00 0.00 +0.017 A BRANCH 29 36 ATOM 35 O LIG 1 7.967 -1.764 -2.819 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 6.893 -2.330 -2.736 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 6.642 -3.550 -3.255 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 5.699 -3.795 -3.274 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 16 39 ATOM 39 C LIG 1 -0.976 -1.071 2.529 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -0.234 -1.006 3.834 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.898 -1.450 5.114 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -0.621 0.009 4.882 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 6