REMARK Name = BDB039991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.594 -0.531 -1.153 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.835 -0.791 -1.747 0.00 0.00 +0.251 C ATOM 3 O LIG 1 2.157 -0.924 -2.913 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.815 -0.904 -0.659 0.00 0.00 +0.043 A ATOM 5 C LIG 1 4.172 -1.154 -0.742 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.912 -1.206 0.450 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.239 -1.038 1.685 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.855 -0.780 1.752 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.159 -0.716 0.550 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.710 -0.460 0.297 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.088 0.108 -1.713 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -1.827 -0.092 -1.101 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -0.645 -0.342 -1.826 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.742 -0.397 -3.218 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -1.968 -0.214 -3.859 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.120 0.031 -3.116 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.439 0.379 -0.846 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.393 1.488 -1.426 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -5.513 2.107 -0.021 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -6.616 1.793 0.693 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -5.396 3.453 0.034 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -4.247 1.331 0.383 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.044 -1.008 -0.510 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -6.272 -1.260 2.385 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -6.987 -1.169 1.142 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.481 -1.050 -0.127 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -7.492 -1.027 -0.975 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -8.660 -1.107 -0.260 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -8.342 -1.189 1.009 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 2.148 -0.588 3.066 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.214 -1.554 3.290 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.974 -0.604 4.146 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.473 0.593 3.123 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 6.409 -1.463 0.411 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 7.350 -0.333 0.347 0.00 0.00 -0.292 NA ATOM 36 C LIG 1 7.177 0.669 1.408 0.00 0.00 +0.126 C ATOM 37 C LIG 1 6.569 1.661 0.386 0.00 0.00 +0.134 C ATOM 38 F LIG 1 5.226 1.839 0.474 0.00 0.00 -0.240 F ATOM 39 C LIG 1 7.233 3.026 0.337 0.00 0.00 +0.050 C ATOM 40 C LIG 1 7.046 0.659 -0.695 0.00 0.00 +0.126 C ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 7