REMARK Name = BDB054233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.623 -0.783 1.571 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.414 -0.065 2.261 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.955 -1.109 1.394 0.00 0.00 +0.234 C ATOM 4 O LIG 1 2.386 -1.613 0.364 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.843 -0.775 2.606 0.00 0.00 +0.167 C BRANCH 5 6 ATOM 6 N LIG 1 3.912 -1.777 2.888 0.00 0.00 -0.291 N ATOM 7 C LIG 1 5.150 -1.882 2.267 0.00 0.00 +0.237 C ATOM 8 O LIG 1 6.106 -2.413 2.860 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 3.790 -2.429 4.186 0.00 0.00 +0.133 C BRANCH 7 10 ATOM 10 C LIG 1 5.375 -1.454 0.799 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 6.785 -1.022 0.749 0.00 0.00 -0.302 N ATOM 12 H LIG 1 7.435 -1.734 1.059 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 7.169 0.287 0.943 0.00 0.00 +0.234 C ATOM 14 O LIG 1 6.372 1.217 1.024 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 8.700 0.454 1.079 0.00 0.00 +0.165 C ATOM 16 N LIG 1 9.117 1.851 1.026 0.00 0.00 -0.256 N ATOM 17 C LIG 1 9.189 2.605 -0.114 0.00 0.00 +0.404 C ATOM 18 O LIG 1 9.604 3.757 -0.134 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 9.565 2.340 2.309 0.00 0.00 +0.112 C ATOM 20 C LIG 1 9.148 1.260 3.295 0.00 0.00 +0.021 C ATOM 21 C LIG 1 9.187 -0.015 2.455 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 O LIG 1 8.764 1.907 -1.196 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 8.700 2.521 -2.507 0.00 0.00 +0.107 C ATOM 24 C LIG 1 8.153 1.417 -3.426 0.00 0.00 +0.055 C ATOM 25 C LIG 1 10.095 2.921 -2.999 0.00 0.00 +0.055 C ATOM 26 C LIG 1 7.722 3.700 -2.523 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 27 ATOM 27 C LIG 1 5.191 -2.696 -0.096 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 5.391 -2.414 -1.570 0.00 0.00 -0.045 A ATOM 29 C LIG 1 6.641 -2.613 -2.175 0.00 0.00 +0.004 A ATOM 30 C LIG 1 6.826 -2.333 -3.530 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.764 -1.854 -4.296 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.518 -1.651 -3.706 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.333 -1.929 -2.350 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 10 27 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 34 ATOM 34 C LIG 1 3.273 0.700 2.559 0.00 0.00 +0.089 C BRANCH 34 35 ATOM 35 C LIG 1 3.733 1.208 3.881 0.00 0.00 +0.061 A ATOM 36 N LIG 1 2.915 1.146 4.988 0.00 0.00 -0.241 NA ATOM 37 C LIG 1 3.612 1.678 5.967 0.00 0.00 +0.196 A ATOM 38 N LIG 1 4.850 2.073 5.543 0.00 0.00 -0.351 N ATOM 39 H LIG 1 5.559 2.514 6.110 0.00 0.00 +0.166 HD ATOM 40 C LIG 1 4.933 1.798 4.207 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 5 34 ENDBRANCH 3 5 BRANCH 1 41 ATOM 41 C LIG 1 -0.389 -0.873 0.505 0.00 0.00 +0.103 C BRANCH 41 42 ATOM 42 C LIG 1 -1.712 -0.236 1.024 0.00 0.00 +0.148 C BRANCH 42 43 ATOM 43 O LIG 1 -1.367 1.029 1.642 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 -2.180 1.374 2.054 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -2.785 0.027 -0.058 0.00 0.00 +0.114 C BRANCH 45 46 ATOM 46 N LIG 1 -3.534 -1.178 -0.423 0.00 0.00 -0.303 NA ATOM 47 H LIG 1 -3.933 -1.587 0.429 0.00 0.00 +0.123 HD BRANCH 46 48 ATOM 48 C LIG 1 -4.677 -0.883 -1.318 0.00 0.00 +0.143 C BRANCH 48 51 ATOM 49 N LIG 1 -6.909 0.156 -1.203 0.00 0.00 -0.302 N ATOM 50 H LIG 1 -6.871 0.178 -2.218 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 -5.879 -0.383 -0.474 0.00 0.00 +0.231 C ATOM 52 O LIG 1 -5.909 -0.471 0.754 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 -8.175 0.558 -0.590 0.00 0.00 +0.162 C BRANCH 53 54 ATOM 54 C LIG 1 -9.252 0.384 -1.680 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -10.518 0.119 -1.217 0.00 0.00 -0.308 N ATOM 56 H LIG 1 -10.725 0.246 -0.235 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -8.984 0.480 -2.879 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C LIG 1 -11.665 0.144 -2.102 0.00 0.00 +0.159 C BRANCH 58 59 ATOM 59 C LIG 1 -12.285 1.522 -2.123 0.00 0.00 +0.058 A ATOM 60 N LIG 1 -13.093 1.851 -1.081 0.00 0.00 -0.258 NA ATOM 61 C LIG 1 -13.610 3.100 -1.070 0.00 0.00 +0.111 A ATOM 62 C LIG 1 -13.348 4.052 -2.042 0.00 0.00 +0.020 A ATOM 63 C LIG 1 -12.504 3.706 -3.089 0.00 0.00 +0.003 A ATOM 64 C LIG 1 -11.959 2.426 -3.132 0.00 0.00 +0.025 A ENDBRANCH 58 59 ENDBRANCH 55 58 ENDBRANCH 53 54 BRANCH 53 65 ATOM 65 C LIG 1 -8.088 1.995 -0.016 0.00 0.00 +0.015 C ATOM 66 C LIG 1 -7.890 3.049 -1.115 0.00 0.00 +0.010 C BRANCH 65 68 ATOM 67 C LIG 1 -9.460 1.531 2.104 0.00 0.00 +0.004 C ATOM 68 C LIG 1 -9.282 2.405 0.871 0.00 0.00 +0.002 C ENDBRANCH 65 68 ENDBRANCH 53 65 ENDBRANCH 49 53 ENDBRANCH 48 51 BRANCH 48 69 ATOM 69 C LIG 1 -5.077 -2.134 -2.147 0.00 0.00 +0.009 C ATOM 70 C LIG 1 -5.479 -3.336 -1.282 0.00 0.00 +0.009 C ATOM 71 C LIG 1 -3.958 -2.544 -3.110 0.00 0.00 +0.009 C ENDBRANCH 48 69 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 42 BRANCH 41 72 ATOM 72 C LIG 1 -0.511 -2.289 -0.102 0.00 0.00 +0.028 C BRANCH 72 73 ATOM 73 C LIG 1 -0.511 -3.506 0.851 0.00 0.00 -0.015 C ATOM 74 C LIG 1 -0.609 -4.792 0.019 0.00 0.00 +0.007 C ATOM 75 C LIG 1 -1.626 -3.492 1.893 0.00 0.00 +0.007 C ENDBRANCH 72 73 ENDBRANCH 41 72 ENDBRANCH 1 41 TORSDOF 27