REMARK Name = BDB020686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.980 -0.509 0.099 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.392 -0.656 0.612 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.709 -1.993 1.234 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.249 0.402 0.508 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -0.744 1.614 -0.049 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.559 1.756 -0.520 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.729 3.035 -1.000 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -0.490 3.723 -0.813 0.00 0.00 +0.036 A ATOM 9 C LIG 1 -1.368 2.843 -0.221 0.00 0.00 +0.103 A ATOM 10 C LIG 1 1.428 0.639 -0.441 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -0.733 5.214 -1.219 0.00 0.00 +0.142 A ATOM 12 N LIG 1 -1.874 5.968 -1.077 0.00 0.00 -0.333 N ATOM 13 C LIG 1 -3.132 5.562 -0.507 0.00 0.00 +0.150 C ATOM 14 C LIG 1 -1.619 7.218 -1.578 0.00 0.00 +0.107 A ATOM 15 C LIG 1 -0.318 7.171 -2.009 0.00 0.00 +0.131 A ATOM 16 N LIG 1 0.220 5.934 -1.784 0.00 0.00 -0.236 NA ENDBRANCH 8 11 BRANCH 1 19 ATOM 17 N LIG 1 2.941 -1.469 1.068 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.900 -0.677 1.701 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 1.962 -1.631 0.123 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.859 -2.594 -0.625 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.965 -2.459 1.308 0.00 0.00 +0.145 C BRANCH 21 27 ATOM 22 C LIG 1 7.861 -0.618 1.008 0.00 0.00 +0.195 A ATOM 23 N LIG 1 7.116 -0.570 2.147 0.00 0.00 -0.293 N ATOM 24 H LIG 1 7.497 -0.077 2.943 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 5.865 -1.105 2.288 0.00 0.00 +0.256 A ATOM 26 O LIG 1 5.229 -0.989 3.331 0.00 0.00 -0.267 OA ATOM 27 C LIG 1 5.307 -1.824 1.096 0.00 0.00 +0.037 A ATOM 28 C LIG 1 6.052 -1.878 -0.030 0.00 0.00 -0.036 A ATOM 29 C LIG 1 5.631 -2.541 -1.313 0.00 0.00 +0.044 C ATOM 30 C LIG 1 7.365 -1.246 -0.071 0.00 0.00 +0.069 A BRANCH 22 32 ATOM 31 C LIG 1 9.915 0.047 -0.001 0.00 0.00 +0.278 C ATOM 32 O LIG 1 9.063 0.020 1.135 0.00 0.00 -0.481 OA ENDBRANCH 22 32 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 33 ATOM 33 C LIG 1 -2.729 0.373 0.931 0.00 0.00 +0.101 C ATOM 34 C LIG 1 -2.788 0.667 2.442 0.00 0.00 +0.031 C BRANCH 33 35 ATOM 35 N LIG 1 -3.442 -0.866 0.522 0.00 0.00 -0.292 NA ATOM 36 C LIG 1 -4.803 -0.970 1.085 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.561 -2.234 0.607 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -5.635 -2.331 -0.863 0.00 0.00 -0.292 NA ATOM 39 C LIG 1 -4.271 -2.235 -1.422 0.00 0.00 +0.100 C ATOM 40 C LIG 1 -3.536 -0.959 -0.956 0.00 0.00 +0.100 C BRANCH 38 41 ATOM 41 C LIG 1 -6.280 -3.599 -1.304 0.00 0.00 +0.198 C BRANCH 41 42 ATOM 42 C LIG 1 -7.726 -3.884 -0.852 0.00 0.00 +0.402 C ATOM 43 F LIG 1 -7.798 -4.127 0.477 0.00 0.00 -0.169 F ATOM 44 F LIG 1 -8.208 -4.982 -1.483 0.00 0.00 -0.169 F ATOM 45 F LIG 1 -8.558 -2.858 -1.136 0.00 0.00 -0.169 F ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 9