REMARK Name = BDB029316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.589 -0.454 0.627 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.487 -1.302 0.769 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.320 -2.288 1.464 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.556 -0.804 -0.136 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.828 -1.304 -0.347 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.645 -0.657 -1.284 0.00 0.00 -0.032 A ATOM 7 C LIG 1 2.156 0.485 -1.964 0.00 0.00 +0.017 A ATOM 8 C LIG 1 0.859 0.987 -1.732 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.069 0.312 -0.806 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -1.329 0.594 -0.356 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -5.144 0.293 1.663 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -3.866 0.358 1.054 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -2.831 -0.557 1.311 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -3.083 -1.564 2.244 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.324 -1.662 2.874 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.339 -0.752 2.579 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -6.320 1.340 1.264 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -5.920 2.862 1.165 0.00 0.00 +0.030 C ATOM 19 C LIG 1 -6.317 3.007 2.652 0.00 0.00 +0.093 C ATOM 20 C LIG 1 -7.271 1.810 2.428 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 -6.952 4.252 3.021 0.00 0.00 +0.066 C ATOM 22 N LIG 1 -7.473 5.243 3.322 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 -7.106 0.808 0.045 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -6.340 -1.854 -1.395 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -5.910 -0.532 -1.760 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.240 0.656 -1.160 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -5.612 1.630 -1.790 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -4.855 1.076 -2.793 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -5.050 -0.221 -2.768 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 0.340 2.189 -2.476 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -0.280 3.082 -1.657 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.313 2.888 -3.122 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.573 1.848 -3.425 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 4.050 -1.155 -1.535 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 4.946 -0.692 -0.480 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 4.948 0.327 -0.462 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 6.304 -1.196 -0.636 0.00 0.00 +0.054 C ATOM 38 C LIG 1 7.184 -0.782 0.546 0.00 0.00 +0.025 C ATOM 39 C LIG 1 8.630 -1.006 0.049 0.00 0.00 -0.033 C ATOM 40 C LIG 1 9.563 0.084 0.590 0.00 0.00 +0.011 C ATOM 41 C LIG 1 9.151 -2.379 0.499 0.00 0.00 +0.011 C ATOM 42 C LIG 1 8.535 -0.946 -1.495 0.00 0.00 +0.008 C ATOM 43 C LIG 1 7.079 -0.613 -1.815 0.00 0.00 +0.019 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9