REMARK Name = BDB001456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.763 -0.158 -0.323 0.00 0.00 -0.269 N ATOM 2 C LIG 1 0.895 -0.026 1.101 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.199 0.044 1.986 0.00 0.00 +0.059 A ATOM 4 C LIG 1 0.002 0.191 3.374 0.00 0.00 +0.029 A ATOM 5 C LIG 1 1.288 0.277 3.893 0.00 0.00 +0.014 A ATOM 6 C LIG 1 2.381 0.192 3.044 0.00 0.00 +0.016 A ATOM 7 I LIG 1 1.572 0.514 5.934 0.00 0.00 -0.044 I ATOM 8 C LIG 1 -1.609 -0.163 1.582 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -2.304 -0.889 2.289 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -2.101 0.472 0.455 0.00 0.00 -0.264 N ATOM 11 C LIG 1 -1.271 1.344 -0.375 0.00 0.00 +0.194 C ATOM 12 C LIG 1 2.183 0.032 1.667 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -0.256 0.431 -1.077 0.00 0.00 +0.245 C ATOM 14 O LIG 1 -0.350 0.255 -2.299 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -0.719 2.598 0.302 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -1.414 3.213 1.360 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.921 4.371 1.968 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.260 4.944 1.510 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.868 6.369 2.258 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.946 4.377 0.442 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.454 3.218 -0.167 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 22 C LIG 1 1.780 -0.910 -1.070 0.00 0.00 +0.114 C BRANCH 22 23 ATOM 23 C LIG 1 2.784 -0.004 -1.792 0.00 0.00 +0.020 C BRANCH 23 24 ATOM 24 C LIG 1 3.790 -0.756 -2.673 0.00 0.00 +0.013 C BRANCH 24 25 ATOM 25 C LIG 1 4.538 -1.926 -2.029 0.00 0.00 +0.120 C BRANCH 25 27 ATOM 26 O LIG 1 5.381 -0.475 -0.269 0.00 0.00 -0.251 OA ATOM 27 C LIG 1 5.429 -1.535 -0.872 0.00 0.00 +0.305 C BRANCH 27 28 ATOM 28 O LIG 1 6.286 -2.521 -0.524 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 6.221 -3.325 -1.075 0.00 0.00 +0.295 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 10 30 ATOM 30 C LIG 1 -3.441 0.104 -0.043 0.00 0.00 +0.216 C BRANCH 30 31 ATOM 31 C LIG 1 -3.459 -1.291 -0.670 0.00 0.00 -0.016 A ATOM 32 C LIG 1 -3.651 -2.458 0.088 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -3.635 -3.719 -0.516 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -3.419 -3.829 -1.886 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -3.391 -5.380 -2.627 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -3.217 -2.688 -2.656 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -3.234 -1.428 -2.053 0.00 0.00 +0.007 A ENDBRANCH 30 31 BRANCH 30 38 ATOM 38 C LIG 1 -4.575 0.448 0.958 0.00 0.00 +0.330 C ATOM 39 O LIG 1 -4.506 1.365 1.770 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 O LIG 1 -5.736 -0.235 0.790 0.00 0.00 -0.479 OA ATOM 41 H LIG 1 -5.716 -0.928 0.103 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 30 38 ENDBRANCH 10 30 TORSDOF 11