REMARK Name = BDB018024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.652 -0.333 0.455 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.648 0.170 -0.392 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.744 0.285 -1.613 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.414 0.736 0.319 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.812 0.813 -0.610 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.001 0.619 0.349 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.344 0.366 -0.317 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.293 1.274 0.159 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.604 1.290 -0.273 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -5.963 0.360 -1.247 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -5.023 -0.542 -1.771 0.00 0.00 +0.016 A ATOM 12 BR LIG 1 -7.741 0.327 -1.892 0.00 0.00 -0.050 Br ATOM 13 N LIG 1 -3.716 2.159 1.051 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.179 2.938 1.495 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.701 -0.536 -1.311 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.512 -0.392 1.350 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.355 1.925 1.188 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -1.600 2.616 1.858 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.075 -0.057 1.544 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.920 -1.122 1.984 0.00 0.00 +0.039 C ATOM 21 C LIG 1 2.326 -0.552 1.864 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.893 2.013 -1.542 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.320 1.820 -2.868 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.638 0.582 -3.280 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.426 2.887 -3.762 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.965 2.628 -5.377 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.104 4.176 -3.348 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.677 4.391 -2.039 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.573 3.320 -1.144 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.623 -1.235 -0.846 0.00 0.00 +0.059 A ATOM 31 C LIG 1 5.577 -1.216 -1.766 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.273 -0.924 -1.342 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.984 -0.636 -0.000 0.00 0.00 +0.036 A ATOM 34 C LIG 1 5.063 -0.639 0.905 0.00 0.00 +0.024 A ATOM 35 C LIG 1 6.370 -0.931 0.492 0.00 0.00 +0.017 A BRANCH 30 37 ATOM 36 O LIG 1 8.445 -1.120 -2.369 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.989 -1.544 -1.323 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.656 -2.376 -0.495 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.107 -2.775 0.205 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 16 40 ATOM 40 C LIG 1 -1.814 -1.789 1.043 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.724 -2.659 2.272 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.325 -2.231 3.593 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.961 -3.343 2.813 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 6