REMARK Name = BDB005782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.437 0.227 -0.166 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.509 1.609 -0.141 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.661 1.861 0.605 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.043 3.164 0.924 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.214 4.165 0.456 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -0.111 3.935 -0.292 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -2.311 0.705 0.935 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 0.259 2.672 -0.632 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.578 -0.262 0.446 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -1.847 -1.597 0.491 0.00 0.00 -0.291 N ATOM 11 C LIG 1 -3.131 -1.980 -0.193 0.00 0.00 +0.131 C ATOM 12 C LIG 1 -3.326 -3.513 -0.122 0.00 0.00 +0.143 C ATOM 13 C LIG 1 -4.661 -3.914 -0.750 0.00 0.00 +0.061 C ATOM 14 C LIG 1 -5.046 -3.002 -1.906 0.00 0.00 +0.162 C ATOM 15 O LIG 1 -3.877 -2.475 -2.525 0.00 0.00 -0.378 OA ATOM 16 O LIG 1 -3.308 -3.997 1.234 0.00 0.00 -0.373 OA ATOM 17 C LIG 1 -2.076 -3.638 1.877 0.00 0.00 +0.179 C ATOM 18 C LIG 1 -3.184 -1.549 -1.676 0.00 0.00 +0.184 C ATOM 19 C LIG 1 -1.885 -2.116 1.890 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 20 ATOM 20 C LIG 1 -1.490 5.594 0.743 0.00 0.00 +0.201 A ATOM 21 N LIG 1 -2.659 5.994 1.272 0.00 0.00 -0.270 N ATOM 22 H LIG 1 -3.485 5.475 1.508 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 -2.595 7.330 1.387 0.00 0.00 +0.440 A ATOM 24 O LIG 1 -3.487 8.046 1.811 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 -1.369 7.749 0.945 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 -0.674 6.573 0.524 0.00 0.00 -0.053 NA ENDBRANCH 5 20 BRANCH 8 27 ATOM 27 C LIG 1 1.418 2.579 -1.501 0.00 0.00 +0.022 A ATOM 28 C LIG 1 2.689 2.981 -1.069 0.00 0.00 +0.033 A ATOM 29 C LIG 1 3.775 2.896 -1.933 0.00 0.00 +0.060 A ATOM 30 CL LIG 1 5.344 3.354 -1.412 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 3.563 2.418 -3.217 0.00 0.00 +0.130 A ATOM 32 N LIG 1 2.351 2.035 -3.684 0.00 0.00 -0.261 NA ATOM 33 C LIG 1 1.310 2.149 -2.824 0.00 0.00 +0.120 A ENDBRANCH 8 27 BRANCH 1 34 ATOM 34 C LIG 1 0.604 -0.620 -0.726 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 5.474 -1.715 1.674 0.00 0.00 +0.007 C ATOM 36 C LIG 1 4.561 -1.606 0.452 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.851 -0.242 0.398 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.462 -0.289 1.028 0.00 0.00 +0.005 C ATOM 39 C LIG 1 1.529 -1.287 0.313 0.00 0.00 +0.009 C ATOM 40 C LIG 1 2.315 -2.429 -0.365 0.00 0.00 +0.005 C ATOM 41 C LIG 1 3.572 -2.783 0.420 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 5