REMARK Name = BDB054752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.105 1.398 0.387 0.00 0.00 +0.139 A ATOM 2 C LIG 1 0.250 0.135 -0.141 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.594 -0.219 -0.106 0.00 0.00 +0.152 A ATOM 4 O LIG 1 2.135 -1.407 -0.553 0.00 0.00 -0.458 OA ATOM 5 C LIG 1 3.518 -1.294 -0.451 0.00 0.00 +0.127 C ATOM 6 C LIG 1 3.916 -0.062 0.343 0.00 0.00 +0.117 C ATOM 7 C LIG 1 4.426 -0.423 1.739 0.00 0.00 +0.033 C ATOM 8 C LIG 1 4.974 0.628 -0.517 0.00 0.00 +0.169 C ATOM 9 O LIG 1 4.951 1.830 -0.796 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 6.111 -0.233 -1.035 0.00 0.00 +0.192 C ATOM 11 C LIG 1 5.769 -1.698 -1.185 0.00 0.00 +0.177 C ATOM 12 O LIG 1 6.615 -2.548 -1.450 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 4.347 -2.099 -1.120 0.00 0.00 +0.090 C ATOM 14 C LIG 1 2.580 0.620 0.424 0.00 0.00 +0.058 A ATOM 15 C LIG 1 2.226 1.834 0.969 0.00 0.00 +0.128 A ATOM 16 C LIG 1 0.888 2.232 0.948 0.00 0.00 +0.092 A ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.726 -0.812 -0.755 0.00 0.00 +0.251 C ATOM 18 N LIG 1 -2.012 -0.771 -0.269 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -2.265 0.012 0.325 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -0.385 -1.579 -1.649 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.074 -1.502 -0.918 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 -4.390 -1.310 -0.188 0.00 0.00 -0.020 A ATOM 23 C LIG 1 -5.152 -0.111 -0.375 0.00 0.00 -0.012 A ATOM 24 C LIG 1 -6.380 0.038 0.319 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -7.155 1.199 0.158 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -6.733 2.233 -0.675 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -5.530 2.110 -1.353 0.00 0.00 +0.042 A ATOM 28 CL LIG 1 -4.986 3.391 -2.366 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -6.823 -0.974 1.175 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -6.067 -2.126 1.373 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -4.752 0.960 -1.212 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -4.847 -2.304 0.713 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -4.067 -3.566 0.979 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 17 BRANCH 10 34 ATOM 34 C LIG 1 7.378 -0.029 -0.245 0.00 0.00 +0.148 C ATOM 35 O LIG 1 7.366 0.084 0.982 0.00 0.00 -0.296 OA ATOM 36 C LIG 1 8.673 0.006 -1.014 0.00 0.00 +0.087 C ENDBRANCH 10 34 BRANCH 1 38 ATOM 37 C LIG 1 -1.778 3.102 0.603 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -1.435 1.746 0.341 0.00 0.00 -0.494 OA ENDBRANCH 1 38 BRANCH 15 39 ATOM 39 O LIG 1 3.185 2.602 1.548 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 2.860 3.511 1.652 0.00 0.00 +0.292 HD ENDBRANCH 15 39 TORSDOF 6