REMARK Name = BDB016644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.977 1.089 -1.438 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.080 1.381 -0.381 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.887 0.644 -0.436 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.650 -0.307 -1.496 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.412 -0.851 -1.280 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.717 -1.790 -1.927 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.323 -1.854 -1.604 0.00 0.00 +0.251 C ATOM 8 C LIG 1 0.071 -1.791 -0.084 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.328 -1.681 0.327 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.675 -0.261 0.561 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.861 0.288 -0.205 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.868 0.650 0.696 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.071 1.192 0.294 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -5.256 1.377 -1.075 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.258 1.024 -2.000 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.736 2.048 -1.645 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.474 0.385 1.997 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.022 0.549 2.829 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -3.046 0.475 -1.566 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.364 0.540 0.331 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -2.195 -0.159 2.044 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -1.614 -0.500 3.064 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.721 -0.536 0.524 0.00 0.00 +0.141 C ATOM 24 N LIG 1 1.973 -0.238 -0.135 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.501 -0.624 -2.546 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.830 0.658 0.393 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 5.693 0.127 -2.471 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -0.231 1.843 1.101 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.714 3.028 0.523 0.00 0.00 +0.141 A ATOM 30 F LIG 1 -1.264 2.976 -0.701 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.636 4.250 1.192 0.00 0.00 +0.053 A ATOM 32 BR LIG 1 -1.305 5.828 0.392 0.00 0.00 -0.047 Br ATOM 33 C LIG 1 -0.067 4.314 2.460 0.00 0.00 +0.018 A ATOM 34 C LIG 1 0.420 3.150 3.052 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.338 1.926 2.380 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 8.132 1.620 -2.378 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.286 1.788 -1.519 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 7.475 2.666 -0.519 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.361 3.044 -0.699 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -2.320 -2.585 -0.214 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.962 -4.005 0.124 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.030 -4.492 1.550 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.032 -4.983 0.544 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5