REMARK Name = BDB016612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.383 -0.649 -1.529 0.00 0.00 +0.135 A ATOM 2 C LIG 1 5.594 0.691 -1.049 0.00 0.00 +0.102 A ATOM 3 C LIG 1 4.615 1.413 -0.317 0.00 0.00 +0.049 A ATOM 4 C LIG 1 3.421 0.704 -0.116 0.00 0.00 +0.097 A ATOM 5 C LIG 1 3.256 -0.632 -0.633 0.00 0.00 +0.067 A ATOM 6 C LIG 1 1.996 -1.044 -0.294 0.00 0.00 +0.222 A ATOM 7 O LIG 1 1.338 -2.189 -0.494 0.00 0.00 -0.474 OA ATOM 8 C LIG 1 -0.079 -2.126 -0.291 0.00 0.00 +0.251 C ATOM 9 C LIG 1 -0.450 -1.386 1.010 0.00 0.00 +0.121 C ATOM 10 N LIG 1 -1.872 -1.124 1.219 0.00 0.00 -0.276 NA ATOM 11 C LIG 1 -2.218 0.227 0.725 0.00 0.00 +0.135 C ATOM 12 C LIG 1 -3.321 0.312 -0.309 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -4.399 1.029 0.220 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -5.553 1.279 -0.492 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -5.614 0.785 -1.794 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -4.543 0.064 -2.350 0.00 0.00 +0.020 A ATOM 17 CL LIG 1 -7.027 1.060 -2.739 0.00 0.00 -0.083 Cl ATOM 18 N LIG 1 -4.128 1.424 1.521 0.00 0.00 -0.283 N ATOM 19 H LIG 1 -4.748 1.944 2.124 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -3.383 -0.177 -1.605 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -0.879 0.863 0.262 0.00 0.00 +0.082 C ATOM 22 C LIG 1 -2.868 1.002 1.931 0.00 0.00 +0.243 C ATOM 23 O LIG 1 -2.387 1.199 3.037 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 0.167 0.024 1.021 0.00 0.00 +0.141 C ATOM 25 N LIG 1 1.475 0.014 0.405 0.00 0.00 -0.227 N ATOM 26 N LIG 1 2.303 1.070 0.533 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 4.183 -1.374 -1.355 0.00 0.00 +0.061 A ENDROOT BRANCH 21 28 ATOM 28 C LIG 1 -0.788 2.377 0.349 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -1.207 3.150 -0.747 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.663 2.525 -1.845 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.161 4.544 -0.718 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.691 5.467 -2.072 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.691 5.200 0.415 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.269 4.454 1.515 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.318 3.056 1.483 0.00 0.00 +0.007 A ENDBRANCH 21 28 BRANCH 1 37 ATOM 36 C LIG 1 7.069 -2.227 -1.534 0.00 0.00 +0.277 C ATOM 37 O LIG 1 6.359 -1.249 -2.298 0.00 0.00 -0.494 OA ENDBRANCH 1 37 BRANCH 2 38 ATOM 38 C LIG 1 6.901 1.351 -1.286 0.00 0.00 +0.340 C ATOM 39 O LIG 1 7.999 0.830 -1.318 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 6.756 2.678 -1.471 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 7.669 2.990 -1.642 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 2 38 BRANCH 10 42 ATOM 42 C LIG 1 -2.834 -2.200 1.128 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -2.570 -3.208 2.208 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.890 -4.525 1.924 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -3.359 -4.494 2.233 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 10 42 TORSDOF 6