REMARK Name = BDB040679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.684 -0.327 -0.319 0.00 0.00 -0.215 N ATOM 2 C LIG 1 -0.628 0.198 0.376 0.00 0.00 +0.252 C ATOM 3 O LIG 1 -0.568 1.327 0.843 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 0.447 -0.886 0.479 0.00 0.00 +0.141 C ATOM 5 C LIG 1 1.798 -0.525 -0.062 0.00 0.00 -0.009 A ATOM 6 C LIG 1 2.797 -1.035 0.776 0.00 0.00 -0.008 A ATOM 7 C LIG 1 4.143 -0.876 0.474 0.00 0.00 +0.015 A ATOM 8 C LIG 1 4.502 -0.170 -0.684 0.00 0.00 -0.015 A ATOM 9 C LIG 1 3.486 0.342 -1.520 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.195 -1.782 1.926 0.00 0.00 +0.199 C ATOM 11 F LIG 1 2.158 -3.124 1.705 0.00 0.00 -0.240 F ATOM 12 C LIG 1 2.131 0.162 -1.217 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.758 -1.248 1.940 0.00 0.00 +0.082 C ATOM 14 N LIG 1 -0.173 -1.953 -0.257 0.00 0.00 -0.281 N ATOM 15 H LIG 1 0.215 -2.878 -0.396 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 -1.441 -1.620 -0.668 0.00 0.00 +0.310 C ATOM 17 O LIG 1 -2.199 -2.376 -1.252 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 18 ATOM 18 C LIG 1 5.899 0.025 -1.038 0.00 0.00 +0.020 A ATOM 19 C LIG 1 6.949 0.070 -0.146 0.00 0.00 +0.117 A ATOM 20 N LIG 1 8.092 0.277 -0.878 0.00 0.00 -0.263 N ATOM 21 N LIG 1 7.838 0.401 -2.200 0.00 0.00 -0.178 NA ATOM 22 C LIG 1 6.516 0.237 -2.290 0.00 0.00 +0.142 A BRANCH 20 23 ATOM 23 C LIG 1 9.470 0.403 -0.361 0.00 0.00 +0.081 C ATOM 24 C LIG 1 9.811 -0.807 0.532 0.00 0.00 +0.038 C ATOM 25 C LIG 1 10.501 0.434 -1.515 0.00 0.00 +0.038 C BRANCH 23 26 ATOM 26 C LIG 1 9.599 1.734 0.421 0.00 0.00 +0.185 C BRANCH 26 27 ATOM 27 O LIG 1 8.962 1.683 1.697 0.00 0.00 -0.393 OA ATOM 28 H LIG 1 9.004 2.581 2.072 0.00 0.00 +0.209 HD ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 8 18 BRANCH 1 29 ATOM 29 C LIG 1 -2.954 0.338 -0.508 0.00 0.00 +0.213 C BRANCH 29 31 ATOM 30 N LIG 1 -5.135 0.628 0.743 0.00 0.00 -0.278 N ATOM 31 C LIG 1 -3.848 0.073 0.711 0.00 0.00 +0.235 C ATOM 32 O LIG 1 -3.442 -0.636 1.639 0.00 0.00 -0.274 OA BRANCH 30 36 ATOM 33 C LIG 1 -7.706 1.255 -2.792 0.00 0.00 +0.105 C ATOM 34 N LIG 1 -6.888 2.050 -1.881 0.00 0.00 -0.301 NA ATOM 35 C LIG 1 -5.546 1.459 -1.716 0.00 0.00 +0.120 C ATOM 36 C LIG 1 -5.648 1.746 -0.188 0.00 0.00 +0.158 C ATOM 37 C LIG 1 -7.186 1.710 -0.471 0.00 0.00 +0.120 C BRANCH 36 38 ATOM 38 C LIG 1 -5.178 3.126 0.267 0.00 0.00 +0.413 C ATOM 39 F LIG 1 -5.596 4.136 -0.527 0.00 0.00 -0.168 F ATOM 40 F LIG 1 -5.613 3.385 1.525 0.00 0.00 -0.168 F ATOM 41 F LIG 1 -3.824 3.170 0.296 0.00 0.00 -0.168 F ENDBRANCH 36 38 ENDBRANCH 30 36 BRANCH 30 42 ATOM 42 C LIG 1 -5.918 0.384 1.974 0.00 0.00 +0.164 C BRANCH 42 43 ATOM 43 C LIG 1 -6.803 -0.846 1.896 0.00 0.00 +0.059 A ATOM 44 N LIG 1 -8.138 -0.631 1.738 0.00 0.00 -0.255 NA ATOM 45 C LIG 1 -8.941 -1.722 1.666 0.00 0.00 +0.149 A ATOM 46 C LIG 1 -8.475 -3.021 1.742 0.00 0.00 +0.141 A ATOM 47 F LIG 1 -9.319 -4.056 1.661 0.00 0.00 -0.204 F ATOM 48 C LIG 1 -7.117 -3.233 1.904 0.00 0.00 +0.042 A ATOM 49 C LIG 1 -6.266 -2.132 1.985 0.00 0.00 +0.028 A ENDBRANCH 42 43 ENDBRANCH 30 42 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 10