REMARK Name = BDB011285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.890 0.056 -0.776 0.00 0.00 +0.055 A ATOM 2 N LIG 1 0.870 0.475 0.093 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.309 0.333 -0.579 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.760 0.568 -0.331 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.296 0.251 -1.696 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.291 -0.196 -2.587 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.371 -0.546 -3.752 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.064 -0.108 -1.847 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.306 -0.302 -1.991 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.677 0.396 -2.039 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.551 1.215 -1.303 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.088 1.966 -0.291 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.905 1.323 -1.636 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.952 2.335 -0.714 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.422 0.623 -2.721 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.575 -0.181 -3.476 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.219 -0.290 -3.139 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 3.917 -0.914 0.365 0.00 0.00 +0.224 A ATOM 19 C LIG 1 3.319 0.049 -0.452 0.00 0.00 +0.060 A ATOM 20 C LIG 1 4.147 1.036 -1.000 0.00 0.00 +0.021 A ATOM 21 C LIG 1 5.516 1.051 -0.706 0.00 0.00 -0.015 A ATOM 22 C LIG 1 6.001 0.048 0.127 0.00 0.00 +0.119 A ATOM 23 N LIG 1 5.236 -0.921 0.673 0.00 0.00 -0.220 NA BRANCH 18 25 ATOM 24 C LIG 1 3.822 -2.898 1.613 0.00 0.00 +0.279 C ATOM 25 O LIG 1 3.107 -1.903 0.891 0.00 0.00 -0.479 OA ENDBRANCH 18 25 BRANCH 21 26 ATOM 26 C LIG 1 6.436 2.089 -1.289 0.00 0.00 +0.155 C BRANCH 26 27 ATOM 27 C LIG 1 7.169 1.601 -2.465 0.00 0.00 +0.067 C ATOM 28 N LIG 1 7.763 1.228 -3.390 0.00 0.00 -0.196 NA ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.346 -0.348 0.735 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -3.048 0.196 1.823 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.604 -0.631 2.805 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.465 -2.018 2.716 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.771 -2.575 1.639 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.219 -1.747 0.657 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -4.031 -2.865 3.724 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.487 -3.548 4.544 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.086 1.031 1.430 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.399 2.381 1.638 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.739 0.047 2.545 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 8