REMARK Name = BDB051231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.043 -2.436 0.818 0.00 0.00 +0.064 C ATOM 2 C LIG 1 -0.438 -1.191 0.142 0.00 0.00 +0.028 A ATOM 3 N LIG 1 -1.758 -0.747 0.246 0.00 0.00 -0.280 N ATOM 4 C LIG 1 -2.797 -1.397 0.967 0.00 0.00 +0.263 C ATOM 5 O LIG 1 -2.485 -2.118 1.914 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 -1.873 0.445 -0.481 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -0.649 0.683 -1.110 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -0.515 1.812 -1.958 0.00 0.00 +0.056 A ATOM 9 C LIG 1 -1.577 2.702 -2.127 0.00 0.00 +0.131 A ATOM 10 C LIG 1 -2.767 2.475 -1.445 0.00 0.00 +0.048 A ATOM 11 C LIG 1 -2.933 1.364 -0.611 0.00 0.00 +0.030 A ATOM 12 C LIG 1 0.268 -0.329 -0.688 0.00 0.00 -0.014 A ENDROOT BRANCH 4 13 ATOM 13 C LIG 1 -4.241 -1.304 0.650 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -5.160 -1.178 1.699 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -6.528 -1.117 1.421 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -6.972 -1.199 0.102 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -8.656 -1.121 -0.239 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -6.061 -1.350 -0.945 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -4.691 -1.412 -0.672 0.00 0.00 +0.015 A ENDBRANCH 4 13 BRANCH 9 20 ATOM 20 O LIG 1 -1.577 3.827 -2.902 0.00 0.00 -0.406 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.390 4.143 -3.608 0.00 0.00 +0.575 C ATOM 22 F LIG 1 -0.591 5.285 -4.303 0.00 0.00 -0.133 F ATOM 23 F LIG 1 0.643 4.345 -2.761 0.00 0.00 -0.133 F ATOM 24 F LIG 1 -0.070 3.169 -4.486 0.00 0.00 -0.133 F ENDBRANCH 20 21 ENDBRANCH 9 20 BRANCH 12 25 ATOM 25 C LIG 1 1.711 -0.432 -1.096 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 2.534 0.130 0.041 0.00 0.00 -0.040 A ATOM 27 C LIG 1 3.289 -0.728 0.855 0.00 0.00 +0.049 A ATOM 28 C LIG 1 4.065 -0.213 1.891 0.00 0.00 +0.122 A ATOM 29 C LIG 1 4.077 1.152 2.164 0.00 0.00 +0.045 A ATOM 30 C LIG 1 3.339 2.016 1.358 0.00 0.00 +0.004 A ATOM 31 C LIG 1 2.581 1.511 0.299 0.00 0.00 +0.004 A BRANCH 28 32 ATOM 32 O LIG 1 4.772 -1.072 2.688 0.00 0.00 -0.481 OA BRANCH 32 33 ATOM 33 C LIG 1 6.120 -1.188 2.245 0.00 0.00 +0.349 C BRANCH 33 34 ATOM 34 C LIG 1 6.381 -2.327 1.258 0.00 0.00 +0.343 C ATOM 35 O LIG 1 5.554 -3.133 0.859 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 7.676 -2.377 0.850 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 8.249 -1.687 1.234 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 25 26 ENDBRANCH 12 25 TORSDOF 9