REMARK Name = BDB016643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.045 -0.744 0.682 0.00 0.00 -0.272 NA ATOM 2 C LIG 1 0.262 -1.988 0.424 0.00 0.00 +0.136 C ATOM 3 C LIG 1 0.626 -2.673 -0.873 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.015 -3.989 -0.609 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.395 -4.865 -1.603 0.00 0.00 +0.043 A ATOM 6 C LIG 1 1.381 -4.381 -2.912 0.00 0.00 +0.043 A ATOM 7 C LIG 1 1.001 -3.058 -3.198 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 1.847 -5.424 -4.201 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.972 -4.242 0.756 0.00 0.00 -0.283 N ATOM 10 H LIG 1 1.224 -5.114 1.199 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 0.621 -2.189 -2.171 0.00 0.00 +0.009 A ATOM 12 C LIG 1 0.558 -3.122 1.468 0.00 0.00 +0.243 C ATOM 13 O LIG 1 0.467 -3.046 2.685 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -1.194 -1.498 0.493 0.00 0.00 +0.082 C ATOM 15 C LIG 1 -1.166 -0.500 1.668 0.00 0.00 +0.141 C ATOM 16 N LIG 1 -2.097 0.588 1.441 0.00 0.00 -0.227 N ATOM 17 C LIG 1 -1.732 1.809 0.951 0.00 0.00 +0.222 A ATOM 18 C LIG 1 -2.918 2.440 0.698 0.00 0.00 +0.064 A ATOM 19 C LIG 1 -3.969 1.548 1.134 0.00 0.00 +0.097 A ATOM 20 C LIG 1 -5.318 1.920 1.013 0.00 0.00 +0.031 A ATOM 21 C LIG 1 -5.505 3.203 0.449 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -4.425 4.061 0.044 0.00 0.00 +0.060 A ATOM 23 C LIG 1 -3.059 3.706 0.140 0.00 0.00 +0.030 A ATOM 24 O LIG 1 -0.456 2.141 0.774 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 0.424 1.519 1.720 0.00 0.00 +0.251 C ATOM 26 N LIG 1 -3.423 0.419 1.620 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 0.310 -0.023 1.761 0.00 0.00 +0.121 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -2.267 -2.577 0.526 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -2.889 -2.957 -0.676 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -2.524 -2.351 -1.818 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -3.868 -3.950 -0.709 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -4.607 -4.406 -2.197 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -4.251 -4.588 0.467 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -3.649 -4.228 1.671 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.666 -3.233 1.702 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 -4.799 5.379 -0.528 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -5.755 5.536 -1.266 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.008 6.387 -0.104 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -3.377 6.146 0.600 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 2.464 -1.001 0.991 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 4.249 1.966 -0.628 0.00 0.00 +0.121 A ATOM 42 C LIG 1 3.423 0.855 -0.436 0.00 0.00 +0.050 A ATOM 43 C LIG 1 3.352 0.208 0.809 0.00 0.00 -0.030 A ATOM 44 C LIG 1 4.141 0.684 1.863 0.00 0.00 +0.005 A ATOM 45 C LIG 1 4.967 1.792 1.676 0.00 0.00 +0.004 A ATOM 46 C LIG 1 5.021 2.433 0.435 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 4.210 2.494 -1.889 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 4.806 4.057 -3.584 0.00 0.00 +0.048 C ATOM 49 C LIG 1 5.018 3.641 -2.139 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 7