REMARK Name = BDB047136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.830 -0.151 -0.792 0.00 0.00 -0.276 N ATOM 2 C LIG 1 0.930 0.396 0.235 0.00 0.00 +0.194 C ATOM 3 C LIG 1 -0.432 0.605 -0.461 0.00 0.00 +0.245 C ATOM 4 O LIG 1 -0.860 1.713 -0.794 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.186 -0.572 -0.691 0.00 0.00 -0.269 N ATOM 6 C LIG 1 -0.699 -1.871 -0.499 0.00 0.00 +0.049 C ATOM 7 C LIG 1 0.584 -2.267 -0.613 0.00 0.00 +0.091 C ATOM 8 C LIG 1 1.737 -1.485 -1.126 0.00 0.00 +0.243 C ATOM 9 O LIG 1 2.540 -2.091 -1.831 0.00 0.00 -0.271 OA ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.504 1.531 1.084 0.00 0.00 -0.018 A ATOM 11 C LIG 1 2.389 1.186 2.129 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.978 2.163 2.936 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.694 3.505 2.710 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 3.424 4.713 3.691 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 1.829 3.874 1.684 0.00 0.00 +0.020 A ATOM 16 C LIG 1 1.243 2.894 0.874 0.00 0.00 +0.007 A ENDBRANCH 2 10 BRANCH 6 17 ATOM 17 C LIG 1 -1.649 -2.964 -0.167 0.00 0.00 +0.011 A ATOM 18 C LIG 1 -2.049 -3.246 1.152 0.00 0.00 +0.027 A ATOM 19 BR LIG 1 -1.412 -2.248 2.641 0.00 0.00 -0.050 Br ATOM 20 C LIG 1 -2.936 -4.296 1.414 0.00 0.00 +0.016 A ATOM 21 C LIG 1 -3.421 -5.081 0.368 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -3.015 -4.827 -0.940 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -2.131 -3.780 -1.206 0.00 0.00 +0.011 A ENDBRANCH 6 17 BRANCH 1 25 ATOM 24 C LIG 1 2.827 0.497 -3.042 0.00 0.00 +0.033 C ATOM 25 C LIG 1 2.726 0.768 -1.533 0.00 0.00 +0.105 C BRANCH 25 26 ATOM 26 C LIG 1 4.108 0.906 -0.906 0.00 0.00 -0.027 A ATOM 27 C LIG 1 4.927 -0.204 -0.651 0.00 0.00 +0.007 A ATOM 28 C LIG 1 6.186 -0.047 -0.064 0.00 0.00 +0.020 A ATOM 29 C LIG 1 6.642 1.225 0.268 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 8.188 1.417 0.999 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 5.856 2.342 0.009 0.00 0.00 +0.020 A ATOM 32 C LIG 1 4.599 2.183 -0.582 0.00 0.00 +0.007 A ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 5 33 ATOM 33 C LIG 1 -2.573 -0.352 -1.132 0.00 0.00 +0.114 C BRANCH 33 34 ATOM 34 C LIG 1 -3.507 0.045 0.015 0.00 0.00 +0.020 C BRANCH 34 35 ATOM 35 C LIG 1 -4.910 0.368 -0.499 0.00 0.00 +0.013 C BRANCH 35 36 ATOM 36 C LIG 1 -5.841 0.759 0.642 0.00 0.00 +0.120 C BRANCH 36 37 ATOM 37 C LIG 1 -7.226 1.042 0.121 0.00 0.00 +0.305 C ATOM 38 O LIG 1 -8.127 0.218 0.101 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -7.373 2.297 -0.356 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -6.570 2.846 -0.287 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10