REMARK Name = BDB045229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.450 0.756 -1.109 0.00 0.00 +0.138 C ATOM 2 C LIG 1 -0.322 0.161 -0.255 0.00 0.00 +0.050 C ATOM 3 C LIG 1 -0.418 -1.317 -0.617 0.00 0.00 +0.088 C ATOM 4 N LIG 1 -0.649 -1.341 -2.064 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 0.259 -1.176 -2.522 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.538 -0.195 -2.322 0.00 0.00 +0.112 C ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.013 0.845 -0.609 0.00 0.00 +0.115 C BRANCH 7 8 ATOM 8 N LIG 1 2.217 0.112 -0.201 0.00 0.00 -0.295 N ATOM 9 C LIG 1 2.829 -0.670 -1.192 0.00 0.00 +0.247 C ATOM 10 O LIG 1 2.384 -0.808 -2.330 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 4.065 -1.397 -0.864 0.00 0.00 +0.041 A ATOM 12 C LIG 1 5.300 -0.818 -1.165 0.00 0.00 +0.062 A ATOM 13 C LIG 1 6.476 -1.500 -0.844 0.00 0.00 +0.163 A ATOM 14 C LIG 1 6.404 -2.776 -0.242 0.00 0.00 +0.162 A ATOM 15 C LIG 1 5.154 -3.350 0.029 0.00 0.00 +0.050 A ATOM 16 C LIG 1 3.981 -2.662 -0.284 0.00 0.00 +0.017 A BRANCH 14 17 ATOM 17 O LIG 1 7.607 -3.375 0.039 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 7.580 -4.684 0.590 0.00 0.00 +0.277 C ENDBRANCH 14 17 BRANCH 13 19 ATOM 19 O LIG 1 7.739 -1.011 -1.069 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 7.861 0.251 -1.724 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 9.346 0.585 -1.854 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 9.989 0.884 -0.500 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 O LIG 1 9.426 2.050 0.105 0.00 0.00 -0.383 OA ATOM 24 C LIG 1 10.014 3.258 -0.356 0.00 0.00 +0.193 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 9 11 BRANCH 8 25 ATOM 25 C LIG 1 2.841 0.408 1.112 0.00 0.00 +0.070 C ATOM 26 C LIG 1 1.845 0.422 2.270 0.00 0.00 +0.028 C ATOM 27 C LIG 1 3.629 1.720 1.060 0.00 0.00 +0.028 C ENDBRANCH 8 25 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -2.647 0.736 -0.322 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.702 1.502 -0.896 0.00 0.00 +0.195 C BRANCH 29 32 ATOM 30 C LIG 1 -6.933 0.413 0.838 0.00 0.00 -0.014 A ATOM 31 C LIG 1 -5.834 0.459 -0.038 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -4.871 1.477 0.050 0.00 0.00 -0.021 A ATOM 33 C LIG 1 -4.998 2.448 1.052 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -6.081 2.417 1.929 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.041 1.410 1.819 0.00 0.00 +0.008 A BRANCH 30 37 ATOM 36 C LIG 1 -9.292 -0.422 0.439 0.00 0.00 +0.128 A ATOM 37 C LIG 1 -7.933 -0.669 0.740 0.00 0.00 +0.024 A ATOM 38 C LIG 1 -7.522 -1.999 0.955 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -8.428 -3.057 0.881 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -9.764 -2.802 0.592 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -10.195 -1.492 0.372 0.00 0.00 +0.046 A BRANCH 36 42 ATOM 42 O LIG 1 -9.637 0.890 0.222 0.00 0.00 -0.492 OA BRANCH 42 44 ATOM 43 C LIG 1 -11.088 2.672 -0.394 0.00 0.00 +0.048 C ATOM 44 C LIG 1 -10.979 1.176 -0.158 0.00 0.00 +0.226 C ENDBRANCH 42 44 ENDBRANCH 36 42 ENDBRANCH 30 37 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 16