REMARK Name = BDB043838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.631 -0.797 -0.883 0.00 0.00 +0.179 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.549 -0.502 0.598 0.00 0.00 -0.270 N ATOM 3 C LIG 1 1.424 0.822 0.969 0.00 0.00 +0.216 A ATOM 4 C LIG 1 2.372 1.571 1.555 0.00 0.00 +0.084 A ATOM 5 N LIG 1 3.621 1.143 1.946 0.00 0.00 -0.320 N ATOM 6 H LIG 1 4.167 1.857 2.420 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 4.364 0.006 1.939 0.00 0.00 +0.270 A ATOM 8 O LIG 1 5.439 0.044 2.552 0.00 0.00 -0.266 OA ATOM 9 C LIG 1 4.303 -1.462 1.284 0.00 0.00 +0.096 A ATOM 10 C LIG 1 3.448 -2.414 1.713 0.00 0.00 +0.033 A ATOM 11 C LIG 1 2.150 -2.359 2.039 0.00 0.00 +0.067 A ATOM 12 C LIG 1 1.274 -1.460 1.557 0.00 0.00 +0.196 A BRANCH 9 13 ATOM 13 N LIG 1 5.497 -1.856 0.626 0.00 0.00 -0.292 N ATOM 14 H LIG 1 5.974 -1.014 0.302 0.00 0.00 +0.151 HD BRANCH 13 15 ATOM 15 C LIG 1 6.531 -2.565 1.337 0.00 0.00 +0.345 C BRANCH 15 16 ATOM 16 O LIG 1 6.353 -3.945 1.105 0.00 0.00 -0.352 OA ATOM 17 H LIG 1 6.720 -4.393 1.879 0.00 0.00 +0.214 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 O LIG 1 7.763 -2.138 0.793 0.00 0.00 -0.331 OA BRANCH 18 19 ATOM 19 C LIG 1 8.838 -2.333 1.703 0.00 0.00 +0.200 C BRANCH 19 20 ATOM 20 C LIG 1 10.150 -2.005 1.038 0.00 0.00 -0.022 A ATOM 21 C LIG 1 10.455 -2.514 -0.234 0.00 0.00 +0.006 A ATOM 22 C LIG 1 11.686 -2.243 -0.833 0.00 0.00 +0.000 A ATOM 23 C LIG 1 12.630 -1.465 -0.166 0.00 0.00 +0.000 A ATOM 24 C LIG 1 12.340 -0.957 1.099 0.00 0.00 +0.000 A ATOM 25 C LIG 1 11.110 -1.228 1.700 0.00 0.00 +0.006 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 12 26 ATOM 26 O LIG 1 -0.062 -1.534 1.897 0.00 0.00 -0.493 OA ATOM 27 H LIG 1 -0.145 -2.071 2.699 0.00 0.00 +0.294 HD ENDBRANCH 12 26 BRANCH 3 28 ATOM 28 O LIG 1 0.162 1.353 0.799 0.00 0.00 -0.492 OA ATOM 29 H LIG 1 -0.440 0.589 0.916 0.00 0.00 +0.294 HD ENDBRANCH 3 28 BRANCH 4 30 ATOM 30 C LIG 1 2.076 3.026 1.922 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 2.946 4.031 1.191 0.00 0.00 -0.041 A ATOM 32 C LIG 1 3.723 4.954 1.909 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.500 5.899 1.234 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.505 5.934 -0.159 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.733 5.027 -0.883 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.952 4.085 -0.211 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 4 30 ENDBRANCH 1 2 BRANCH 1 39 ATOM 37 N LIG 1 -0.828 -0.725 -1.109 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -0.828 -1.222 -0.217 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 0.373 -0.286 -1.616 0.00 0.00 +0.237 C ATOM 40 O LIG 1 0.449 0.404 -2.632 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -2.101 -0.185 -1.577 0.00 0.00 +0.163 C BRANCH 41 44 ATOM 42 N LIG 1 -4.070 0.960 -0.647 0.00 0.00 -0.302 N ATOM 43 H LIG 1 -4.253 1.265 -1.600 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -2.933 0.246 -0.352 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -2.595 -0.007 0.805 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -4.978 1.467 0.380 0.00 0.00 +0.159 C BRANCH 46 49 ATOM 47 N LIG 1 -7.443 1.549 0.391 0.00 0.00 -0.292 N ATOM 48 H LIG 1 -7.385 1.300 1.375 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -6.308 1.730 -0.354 0.00 0.00 +0.234 C ATOM 50 O LIG 1 -6.345 2.098 -1.529 0.00 0.00 -0.274 OA BRANCH 47 51 ATOM 51 C LIG 1 -8.779 1.833 -0.158 0.00 0.00 +0.292 C BRANCH 51 52 ATOM 52 C LIG 1 -9.081 3.311 0.026 0.00 0.00 +0.339 C ATOM 53 O LIG 1 -8.864 3.936 1.060 0.00 0.00 -0.248 OA BRANCH 52 55 ATOM 54 C LIG 1 -9.898 5.238 -1.025 0.00 0.00 +0.280 C ATOM 55 O LIG 1 -9.628 3.839 -1.104 0.00 0.00 -0.466 OA ENDBRANCH 52 55 ENDBRANCH 51 52 BRANCH 51 56 ATOM 56 C LIG 1 -9.812 0.981 0.561 0.00 0.00 +0.339 C ATOM 57 O LIG 1 -9.536 0.082 1.350 0.00 0.00 -0.248 OA BRANCH 56 58 ATOM 58 O LIG 1 -11.078 1.314 0.183 0.00 0.00 -0.466 OA ATOM 59 C LIG 1 -12.104 0.541 0.809 0.00 0.00 +0.280 C ENDBRANCH 56 58 ENDBRANCH 51 56 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 60 ATOM 60 C LIG 1 -4.419 2.753 1.011 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C LIG 1 -5.227 3.318 2.195 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -5.274 2.357 3.383 0.00 0.00 +0.007 C ATOM 63 C LIG 1 -4.630 4.658 2.639 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 46 60 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 64 ATOM 64 C LIG 1 -2.850 -1.149 -2.506 0.00 0.00 +0.069 C BRANCH 64 65 ATOM 65 C LIG 1 -3.138 -2.497 -1.912 0.00 0.00 -0.020 A ATOM 66 C LIG 1 -2.398 -3.702 -2.132 0.00 0.00 +0.003 A ATOM 67 C LIG 1 -3.011 -4.713 -1.393 0.00 0.00 +0.047 A ATOM 68 C LIG 1 -2.541 -6.032 -1.377 0.00 0.00 +0.026 A ATOM 69 C LIG 1 -1.407 -6.327 -2.141 0.00 0.00 +0.002 A ATOM 70 C LIG 1 -0.773 -5.343 -2.893 0.00 0.00 +0.001 A ATOM 71 N LIG 1 -4.088 -4.148 -0.754 0.00 0.00 -0.360 N ATOM 72 H LIG 1 -4.725 -4.651 -0.152 0.00 0.00 +0.165 HD ATOM 73 C LIG 1 -1.262 -4.030 -2.900 0.00 0.00 +0.010 A ATOM 74 C LIG 1 -4.182 -2.818 -1.066 0.00 0.00 +0.087 A ENDBRANCH 64 65 ENDBRANCH 41 64 ENDBRANCH 37 41 ENDBRANCH 1 39 BRANCH 1 75 ATOM 75 C LIG 1 1.851 -2.268 -1.301 0.00 0.00 +0.035 C BRANCH 75 76 ATOM 76 C LIG 1 3.193 -2.499 -2.020 0.00 0.00 +0.004 C BRANCH 76 77 ATOM 77 C LIG 1 3.060 -2.887 -3.497 0.00 0.00 +0.015 C BRANCH 77 78 ATOM 78 C LIG 1 2.363 -1.881 -4.413 0.00 0.00 +0.077 C BRANCH 78 79 ATOM 79 N LIG 1 3.023 -0.583 -4.426 0.00 0.00 -0.330 NA ATOM 80 H LIG 1 2.839 -0.100 -3.548 0.00 0.00 +0.118 HD ATOM 81 H LIG 1 2.567 0.010 -5.122 0.00 0.00 +0.118 HD ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 1 75 TORSDOF 30