REMARK Name = BDB040205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.111 -0.208 -0.600 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.832 -0.579 -0.428 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.905 0.373 -0.185 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -1.245 1.721 -0.125 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -2.567 2.164 -0.334 0.00 0.00 -0.034 A ATOM 6 C LIG 1 -3.494 1.133 -0.569 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.415 -0.077 0.004 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.550 0.682 0.249 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.698 1.884 0.362 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.667 -0.266 0.370 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.002 -0.003 0.613 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.883 -1.091 0.691 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.389 -2.405 0.500 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.026 -2.656 0.251 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.176 -1.556 0.192 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.702 -1.500 -0.058 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.502 -4.052 0.043 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.971 -4.223 -1.198 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.450 -5.018 0.183 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.510 -4.370 0.919 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.359 -0.855 0.928 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.037 -0.578 -0.337 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.729 -1.257 -1.033 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.504 -0.479 -0.188 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.099 -0.346 -1.621 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.248 -1.879 -1.672 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.136 -1.897 -0.135 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.980 0.573 0.793 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -2.955 3.772 -0.275 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -1.893 4.739 -0.918 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -1.911 5.594 0.358 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -2.618 4.450 1.101 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.406 3.994 -0.779 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 -4.897 5.400 -0.857 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -5.103 6.111 -2.013 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.906 5.672 -3.368 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -5.566 7.332 -1.632 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -5.661 7.376 -0.325 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -5.255 6.157 0.162 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 -4.101 -1.166 -0.878 0.00 0.00 -0.327 N ATOM 41 H LIG 1 -4.891 -1.013 -0.250 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.675 -2.568 -0.792 0.00 0.00 +0.131 C BRANCH 42 43 ATOM 43 C LIG 1 -3.642 -3.053 0.666 0.00 0.00 +0.178 C BRANCH 43 44 ATOM 44 O LIG 1 -4.924 -2.880 1.291 0.00 0.00 -0.376 OA BRANCH 44 45 ATOM 45 C LIG 1 -5.813 -3.980 1.089 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 C LIG 1 -5.628 -5.047 2.166 0.00 0.00 +0.187 C BRANCH 46 48 ATOM 47 C LIG 1 -6.413 -7.141 2.906 0.00 0.00 +0.194 C ATOM 48 O LIG 1 -6.505 -6.141 1.900 0.00 0.00 -0.381 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 15