REMARK Name = BDB040198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.852 -0.679 -1.763 0.00 0.00 +0.121 A ATOM 2 N LIG 1 1.666 -0.288 -1.274 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 0.826 -1.192 -0.745 0.00 0.00 +0.130 A ATOM 4 C LIG 1 1.172 -2.543 -0.687 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.402 -3.003 -1.188 0.00 0.00 -0.034 A ATOM 6 C LIG 1 3.242 -2.013 -1.724 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.417 -0.742 -0.248 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.839 0.588 -0.254 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.306 1.615 -0.631 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.187 0.600 0.331 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.029 1.677 0.534 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -4.283 1.430 1.108 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -4.645 0.103 1.451 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -3.774 -0.983 1.240 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -2.536 -0.703 0.670 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -1.416 -1.627 0.316 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -4.165 -2.391 1.592 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -3.236 -2.996 2.386 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -5.348 -2.493 2.253 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -4.273 -3.184 0.490 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -5.261 2.563 1.335 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 -6.362 2.471 0.377 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 -5.983 2.551 -0.566 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -7.438 3.432 0.664 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -8.659 3.006 -0.206 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -9.533 3.179 1.054 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -8.259 2.951 1.893 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -7.042 4.893 0.562 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 2.864 -4.572 -1.127 0.00 0.00 +0.003 C ATOM 30 C LIG 1 3.403 -5.149 -2.498 0.00 0.00 +0.012 C ATOM 31 C LIG 1 1.961 -5.591 -2.809 0.00 0.00 +0.002 C ATOM 32 C LIG 1 1.716 -5.647 -1.290 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 3.787 -4.723 0.101 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 4.258 -6.103 0.405 0.00 0.00 +0.134 A ATOM 35 N LIG 1 3.796 -6.896 1.424 0.00 0.00 -0.320 N ATOM 36 C LIG 1 2.781 -6.582 2.392 0.00 0.00 +0.151 C ATOM 37 C LIG 1 4.497 -8.060 1.351 0.00 0.00 +0.224 A ATOM 38 N LIG 1 5.347 -7.995 0.355 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 5.207 -6.761 -0.232 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 3.760 0.261 -2.285 0.00 0.00 -0.329 N ATOM 41 H LIG 1 4.050 -0.057 -3.206 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 3.276 1.644 -2.329 0.00 0.00 +0.106 C BRANCH 42 48 ATOM 43 C LIG 1 4.370 7.005 1.247 0.00 0.00 +0.109 C ATOM 44 C LIG 1 5.226 6.049 0.454 0.00 0.00 +0.212 C ATOM 45 N LIG 1 4.605 4.912 -0.042 0.00 0.00 -0.302 N ATOM 46 C LIG 1 3.171 4.643 0.077 0.00 0.00 +0.108 C ATOM 47 C LIG 1 2.682 3.701 -1.014 0.00 0.00 +0.024 C ATOM 48 C LIG 1 3.412 2.348 -0.966 0.00 0.00 +0.009 C ATOM 49 C LIG 1 4.884 2.505 -0.530 0.00 0.00 +0.024 C ATOM 50 C LIG 1 5.414 3.919 -0.747 0.00 0.00 +0.108 C ATOM 51 O LIG 1 6.418 6.296 0.267 0.00 0.00 -0.276 OA ENDBRANCH 42 48 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11