REMARK Name = BDB054749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.753 1.970 3.150 0.00 0.00 +0.139 A ATOM 2 C LIG 1 0.181 0.958 2.365 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.007 0.344 1.433 0.00 0.00 +0.152 A ATOM 4 O LIG 1 0.650 -0.684 0.585 0.00 0.00 -0.458 OA ATOM 5 C LIG 1 1.732 -0.913 -0.260 0.00 0.00 +0.127 C ATOM 6 C LIG 1 2.970 -0.160 0.203 0.00 0.00 +0.117 C ATOM 7 C LIG 1 4.005 -1.096 0.829 0.00 0.00 +0.033 C ATOM 8 C LIG 1 3.479 0.545 -1.054 0.00 0.00 +0.169 C ATOM 9 O LIG 1 3.744 1.750 -1.102 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 3.651 -0.303 -2.299 0.00 0.00 +0.192 C ATOM 11 C LIG 1 2.740 -1.509 -2.360 0.00 0.00 +0.177 C ATOM 12 O LIG 1 2.846 -2.373 -3.226 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 1.609 -1.586 -1.407 0.00 0.00 +0.090 C ATOM 14 C LIG 1 2.346 0.715 1.253 0.00 0.00 +0.058 A ATOM 15 C LIG 1 2.897 1.709 2.036 0.00 0.00 +0.128 A ATOM 16 C LIG 1 2.098 2.356 2.977 0.00 0.00 +0.092 A ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -1.234 0.542 2.534 0.00 0.00 +0.251 C ATOM 18 N LIG 1 -1.909 0.239 1.374 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -1.456 0.366 0.478 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -1.746 0.466 3.644 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.295 -0.161 1.387 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 -3.699 -0.719 0.034 0.00 0.00 -0.020 A ATOM 23 C LIG 1 -4.064 0.161 -1.039 0.00 0.00 -0.012 A ATOM 24 C LIG 1 -4.430 -0.385 -2.300 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -4.797 0.498 -3.347 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -4.798 1.881 -3.180 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -4.431 2.419 -1.960 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -4.411 -1.789 -2.461 0.00 0.00 +0.049 A ATOM 29 CL LIG 1 -4.841 -2.558 -3.957 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 -4.027 -2.635 -1.421 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -4.071 1.573 -0.910 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -3.655 -2.118 -0.177 0.00 0.00 -0.044 A ATOM 33 C LIG 1 -3.236 -3.083 0.901 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 17 BRANCH 10 34 ATOM 34 C LIG 1 5.092 -0.670 -2.540 0.00 0.00 +0.148 C ATOM 35 O LIG 1 5.837 -1.008 -1.619 0.00 0.00 -0.296 OA ATOM 36 C LIG 1 5.585 -0.635 -3.964 0.00 0.00 +0.087 C ENDBRANCH 10 34 BRANCH 1 38 ATOM 37 C LIG 1 0.196 2.220 5.370 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -0.004 2.694 4.036 0.00 0.00 -0.494 OA ENDBRANCH 1 38 BRANCH 15 39 ATOM 39 O LIG 1 4.210 2.017 1.886 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 4.401 2.853 2.343 0.00 0.00 +0.292 HD ENDBRANCH 15 39 TORSDOF 6