REMARK Name = BDB016622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.830 -2.856 -0.031 0.00 0.00 +0.054 C ATOM 2 C LIG 1 0.852 -2.228 -1.430 0.00 0.00 +0.191 C ATOM 3 C LIG 1 -0.056 -0.982 -1.626 0.00 0.00 +0.123 C ATOM 4 N LIG 1 -1.392 -1.171 -1.007 0.00 0.00 -0.276 NA ATOM 5 C LIG 1 -1.699 0.074 -0.251 0.00 0.00 +0.135 C ATOM 6 C LIG 1 -2.665 -0.118 0.895 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -3.752 0.746 0.736 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -4.791 0.808 1.639 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -4.720 -0.041 2.744 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -3.637 -0.920 2.923 0.00 0.00 +0.020 A ATOM 11 CL LIG 1 -5.988 -0.017 3.910 0.00 0.00 -0.083 Cl ATOM 12 N LIG 1 -3.621 1.476 -0.437 0.00 0.00 -0.283 N ATOM 13 H LIG 1 -4.285 2.151 -0.787 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 -2.596 -0.964 1.991 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -0.304 0.578 0.210 0.00 0.00 +0.082 C ATOM 16 C LIG 1 -2.454 1.143 -1.116 0.00 0.00 +0.243 C ATOM 17 O LIG 1 -2.104 1.607 -2.191 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 0.546 0.312 -1.040 0.00 0.00 +0.142 C ATOM 19 N LIG 1 1.971 0.208 -0.831 0.00 0.00 -0.227 N ATOM 20 C LIG 1 2.735 -0.848 -1.250 0.00 0.00 +0.222 A ATOM 21 C LIG 1 4.022 -0.453 -1.004 0.00 0.00 +0.063 A ATOM 22 C LIG 1 3.955 0.862 -0.414 0.00 0.00 +0.097 A ATOM 23 C LIG 1 5.122 1.542 -0.033 0.00 0.00 +0.045 A ATOM 24 C LIG 1 6.311 0.815 -0.286 0.00 0.00 +0.061 A ATOM 25 C LIG 1 6.323 -0.497 -0.879 0.00 0.00 +0.016 A ATOM 26 C LIG 1 5.163 -1.199 -1.269 0.00 0.00 +0.016 A ATOM 27 N LIG 1 2.670 1.247 -0.330 0.00 0.00 -0.168 NA ATOM 28 O LIG 1 2.217 -1.952 -1.792 0.00 0.00 -0.471 OA ENDROOT BRANCH 15 29 ATOM 29 C LIG 1 -0.268 1.978 0.805 0.00 0.00 -0.003 A ATOM 30 C LIG 1 -0.319 2.126 2.202 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -0.383 1.027 2.972 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -0.306 3.385 2.804 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -0.383 3.539 4.517 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -0.239 4.530 2.017 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -0.183 4.409 0.629 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.198 3.145 0.029 0.00 0.00 +0.007 A ENDBRANCH 15 29 BRANCH 24 37 ATOM 37 C LIG 1 7.632 1.401 0.062 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.714 0.871 -0.108 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.535 2.626 0.607 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.464 2.881 0.784 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 24 37 BRANCH 4 41 ATOM 41 C LIG 1 -2.373 -1.663 -1.978 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -3.593 -2.231 -1.319 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.512 -3.470 -0.462 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.183 -3.534 -1.804 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 5