REMARK Name = BDB062655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.441 -0.854 0.805 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.116 0.497 0.305 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.596 0.210 -0.189 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.407 -1.309 -0.596 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.566 -1.875 0.482 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -1.134 -2.095 1.294 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.168 1.636 1.277 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.804 2.803 0.811 0.00 0.00 +0.145 A ATOM 9 F LIG 1 1.120 2.901 -0.493 0.00 0.00 -0.204 F ATOM 10 C LIG 1 1.115 3.858 1.669 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 1.893 5.274 1.069 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 0.801 3.767 3.025 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.181 2.617 3.514 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.131 1.561 2.651 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -1.933 1.204 -1.337 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.118 0.831 -2.672 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -2.028 -0.440 -3.058 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -2.412 1.752 -3.673 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -2.505 3.094 -3.358 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -2.826 4.246 -4.582 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -2.346 3.511 -2.047 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.074 2.576 -1.049 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 2.844 -0.534 0.784 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.644 -0.020 1.638 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 1.790 -1.122 0.097 0.00 0.00 +0.235 C ATOM 26 O LIG 1 1.875 -1.706 -0.987 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.050 0.298 1.241 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.204 -0.474 0.413 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.736 -1.116 -0.705 0.00 0.00 +0.028 A ATOM 30 C LIG 1 6.099 -1.006 -0.997 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.943 -0.267 -0.162 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.418 0.383 0.963 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.132 2.007 2.896 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.429 0.919 2.304 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 8.385 -0.200 -0.501 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.884 -0.589 -1.527 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 9.137 0.330 0.470 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 10.051 0.289 0.105 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.664 0.384 0.958 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -4.066 0.208 0.523 0.00 0.00 -0.306 NA ATOM 41 H LIG 1 -4.178 0.639 -0.396 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -5.013 0.897 1.414 0.00 0.00 +0.202 C BRANCH 42 43 ATOM 43 C LIG 1 -6.414 0.765 0.822 0.00 0.00 +0.319 C ATOM 44 O LIG 1 -7.187 1.692 0.607 0.00 0.00 -0.250 OA BRANCH 43 45 ATOM 45 O LIG 1 -6.667 -0.522 0.450 0.00 0.00 -0.480 OA ATOM 46 H LIG 1 -5.822 -1.047 0.528 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 47 ATOM 47 C LIG 1 -2.687 -2.155 -0.771 0.00 0.00 +0.025 C BRANCH 47 48 ATOM 48 C LIG 1 -2.561 -3.558 -1.468 0.00 0.00 -0.036 C ATOM 49 C LIG 1 -1.544 -4.485 -0.789 0.00 0.00 +0.010 C ATOM 50 C LIG 1 -2.178 -3.404 -2.942 0.00 0.00 +0.010 C ATOM 51 C LIG 1 -3.932 -4.240 -1.406 0.00 0.00 +0.010 C ENDBRANCH 47 48 ENDBRANCH 4 47 TORSDOF 14