REMARK Name = BDB055113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.616 0.674 1.763 0.00 0.00 +0.141 A ATOM 2 N LIG 1 -0.531 0.708 1.002 0.00 0.00 -0.335 N ATOM 3 H LIG 1 -0.625 0.440 0.035 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -1.565 1.162 1.777 0.00 0.00 +0.108 A ATOM 5 C LIG 1 -0.982 1.391 3.009 0.00 0.00 +0.180 A ATOM 6 N LIG 1 -1.665 1.856 4.075 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 -2.975 2.082 3.823 0.00 0.00 +0.130 A ATOM 8 C LIG 1 -3.632 1.872 2.606 0.00 0.00 +0.059 A ATOM 9 BR LIG 1 -5.486 2.285 2.547 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 -2.917 1.380 1.498 0.00 0.00 +0.073 A ATOM 11 N LIG 1 0.349 1.082 2.994 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 4.510 -0.619 0.395 0.00 0.00 +0.030 A ATOM 13 C LIG 1 3.462 -0.408 -0.511 0.00 0.00 +0.024 A ATOM 14 C LIG 1 2.192 0.015 -0.085 0.00 0.00 +0.013 A ATOM 15 C LIG 1 1.925 0.232 1.271 0.00 0.00 +0.017 A ATOM 16 C LIG 1 2.961 0.015 2.183 0.00 0.00 +0.013 A ATOM 17 C LIG 1 4.225 -0.408 1.752 0.00 0.00 +0.024 A BRANCH 12 23 ATOM 18 C LIG 1 10.856 -0.847 -1.091 0.00 0.00 +0.109 C ATOM 19 C LIG 1 9.692 -1.631 -1.642 0.00 0.00 +0.213 C ATOM 20 N LIG 1 8.445 -1.394 -1.080 0.00 0.00 -0.299 N ATOM 21 C LIG 1 8.254 -0.722 0.213 0.00 0.00 +0.126 C ATOM 22 C LIG 1 6.861 -0.078 0.359 0.00 0.00 +0.124 C ATOM 23 N LIG 1 5.793 -1.048 0.017 0.00 0.00 -0.327 N ATOM 24 C LIG 1 5.964 -1.613 -1.339 0.00 0.00 +0.124 C ATOM 25 C LIG 1 7.344 -2.278 -1.478 0.00 0.00 +0.126 C ATOM 26 O LIG 1 9.865 -2.427 -2.566 0.00 0.00 -0.276 OA ENDBRANCH 12 23 ENDBRANCH 1 15 BRANCH 10 27 ATOM 27 N LIG 1 -3.384 1.097 0.224 0.00 0.00 -0.325 N ATOM 28 C LIG 1 -3.794 2.260 -0.597 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -5.125 2.017 -1.347 0.00 0.00 +0.103 C ATOM 30 N LIG 1 -5.135 0.760 -2.117 0.00 0.00 -0.294 NA ATOM 31 C LIG 1 -4.570 -0.377 -1.372 0.00 0.00 +0.103 C ATOM 32 C LIG 1 -4.246 -0.093 0.114 0.00 0.00 +0.120 C BRANCH 30 33 ATOM 33 C LIG 1 -6.411 0.491 -2.796 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 C LIG 1 -7.574 0.277 -1.874 0.00 0.00 +0.098 A ATOM 35 N LIG 1 -8.353 1.305 -1.507 0.00 0.00 -0.082 NA ATOM 36 O LIG 1 -9.319 0.772 -0.674 0.00 0.00 -0.360 OA ATOM 37 C LIG 1 -9.131 -0.569 -0.562 0.00 0.00 +0.135 A ATOM 38 C LIG 1 -10.089 -1.293 0.291 0.00 0.00 +0.089 C ATOM 39 C LIG 1 -8.043 -0.936 -1.312 0.00 0.00 +0.072 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 10 27 TORSDOF 5