REMARK Name = BDB040990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.067 -1.508 -0.203 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.753 -0.388 -0.721 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.391 0.937 -0.504 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.275 1.702 -1.313 0.00 0.00 +0.079 A ATOM 5 N LIG 1 -3.009 0.894 -2.090 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.316 1.247 0.482 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.745 0.130 0.478 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.900 -0.330 -1.514 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.103 -1.272 0.551 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.724 -2.181 1.113 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.251 2.640 0.272 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.928 3.029 -0.901 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.472 4.311 -1.025 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.344 5.215 0.020 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.864 6.443 -0.101 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.684 4.862 1.188 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.144 3.580 1.316 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.989 -1.228 -1.661 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.406 -2.026 -0.592 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.500 -2.881 -0.744 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.194 -2.921 -1.952 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.810 -2.092 -3.006 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.718 -1.234 -2.858 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 1.596 0.077 -0.729 0.00 0.00 -0.299 N ATOM 25 H LIG 1 1.115 -0.154 -1.593 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.895 -0.366 -0.776 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.342 -0.857 -1.808 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.758 -0.236 0.414 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.450 -1.362 0.870 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.288 -1.267 1.991 0.00 0.00 +0.056 A ATOM 31 C LIG 1 5.439 -0.020 2.623 0.00 0.00 +0.012 A ATOM 32 C LIG 1 4.762 1.107 2.150 0.00 0.00 +0.001 A ATOM 33 C LIG 1 3.924 1.003 1.042 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.051 -2.470 2.489 0.00 0.00 +0.417 C ATOM 35 F LIG 1 5.493 -3.657 2.122 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.331 -2.498 2.027 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.144 -2.509 3.848 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.715 -3.820 0.551 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.298 -2.903 -0.594 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.487 3.170 -1.431 0.00 0.00 +0.137 C ATOM 41 BR LIG 1 -3.429 3.791 0.162 0.00 0.00 -0.085 Br ENDBRANCH 4 40 TORSDOF 7