REMARK Name = BDB005766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.462 0.281 0.520 0.00 0.00 -0.310 N ATOM 2 C LIG 1 1.734 -0.166 0.203 0.00 0.00 +0.096 A ATOM 3 C LIG 1 2.426 1.009 -0.092 0.00 0.00 +0.095 A ATOM 4 C LIG 1 3.750 0.967 -0.523 0.00 0.00 +0.061 A ATOM 5 C LIG 1 4.296 -0.296 -0.627 0.00 0.00 +0.112 A ATOM 6 N LIG 1 3.649 -1.454 -0.331 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 1.643 2.112 0.103 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 2.361 -1.414 0.104 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.487 1.663 0.523 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 5.687 -0.460 -1.081 0.00 0.00 +0.201 A ATOM 11 N LIG 1 6.208 -1.691 -1.162 0.00 0.00 -0.270 N ATOM 12 H LIG 1 5.747 -2.557 -0.938 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 7.468 -1.551 -1.594 0.00 0.00 +0.440 A ATOM 14 O LIG 1 8.265 -2.454 -1.791 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 7.716 -0.212 -1.779 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 6.508 0.476 -1.427 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 1.772 -2.697 0.442 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.455 -3.639 -0.546 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.902 -4.863 -0.183 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.482 -6.018 -1.380 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.688 -5.120 1.161 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.995 -4.247 2.150 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.544 -3.069 1.766 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.611 2.391 0.847 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -0.672 3.808 0.428 0.00 0.00 +0.105 C ATOM 26 C LIG 1 0.288 4.533 1.416 0.00 0.00 +0.137 C ATOM 27 C LIG 1 0.123 3.698 2.696 0.00 0.00 +0.055 C ATOM 28 C LIG 1 -2.136 4.115 0.818 0.00 0.00 +0.027 C ATOM 29 C LIG 1 -2.291 3.325 2.133 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -0.915 2.638 2.272 0.00 0.00 +0.079 C BRANCH 26 31 ATOM 31 O LIG 1 -0.058 5.890 1.664 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 0.172 6.391 0.862 0.00 0.00 +0.210 HD ENDBRANCH 26 31 ENDBRANCH 9 24 BRANCH 1 33 ATOM 33 C LIG 1 -0.728 -0.525 0.739 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 -4.979 -1.108 -2.738 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -4.288 -1.113 -1.374 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -3.464 0.170 -1.156 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -1.984 -0.043 -1.459 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -1.349 -1.113 -0.545 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -2.365 -2.207 -0.153 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.443 -2.389 -1.214 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 6