REMARK Name = BDB064570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.009 -2.653 3.642 0.00 0.00 +0.231 C ATOM 2 N LIG 1 -0.778 -2.230 4.032 0.00 0.00 -0.282 N ATOM 3 H LIG 1 -0.655 -2.414 5.023 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -2.715 -3.170 4.521 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.301 -1.596 3.391 0.00 0.00 +0.070 A ATOM 6 C LIG 1 1.425 -1.298 4.144 0.00 0.00 +0.138 A ATOM 7 N LIG 1 2.530 -0.679 3.674 0.00 0.00 -0.234 NA ATOM 8 C LIG 1 2.524 -0.342 2.372 0.00 0.00 +0.160 A ATOM 9 N LIG 1 1.492 -0.591 1.542 0.00 0.00 -0.234 NA ATOM 10 C LIG 1 0.406 -1.208 2.074 0.00 0.00 +0.138 A BRANCH 8 11 ATOM 11 C LIG 1 3.700 0.375 1.835 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.815 0.661 2.643 0.00 0.00 +0.012 A ATOM 13 C LIG 1 5.913 1.379 2.154 0.00 0.00 +0.006 A ATOM 14 C LIG 1 5.946 1.819 0.826 0.00 0.00 -0.030 A ATOM 15 C LIG 1 4.850 1.532 0.002 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.751 0.819 0.500 0.00 0.00 +0.012 A BRANCH 14 17 ATOM 17 C LIG 1 7.082 2.678 0.315 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 N LIG 1 8.372 2.148 0.744 0.00 0.00 -0.339 N ATOM 19 H LIG 1 8.455 1.142 0.538 0.00 0.00 +0.146 HD BRANCH 18 20 ATOM 20 C LIG 1 9.539 2.843 0.409 0.00 0.00 +0.040 A ATOM 21 C LIG 1 10.751 2.183 0.244 0.00 0.00 +0.070 A ATOM 22 C LIG 1 11.062 0.751 0.239 0.00 0.00 +0.256 C ATOM 23 N LIG 1 12.414 0.635 0.061 0.00 0.00 -0.222 N ATOM 24 C LIG 1 12.996 1.855 -0.141 0.00 0.00 +0.255 C ATOM 25 O LIG 1 14.150 2.120 -0.419 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 10.236 -0.137 0.359 0.00 0.00 -0.269 OA ATOM 27 C LIG 1 11.941 2.852 0.002 0.00 0.00 +0.051 A ATOM 28 C LIG 1 12.013 4.226 -0.085 0.00 0.00 +0.014 A ATOM 29 C LIG 1 10.826 4.929 0.104 0.00 0.00 +0.003 A ATOM 30 C LIG 1 9.614 4.248 0.359 0.00 0.00 +0.024 A BRANCH 23 31 ATOM 31 C LIG 1 13.087 -0.642 -0.135 0.00 0.00 +0.171 C ATOM 32 C LIG 1 13.329 -0.854 -1.634 0.00 0.00 +0.243 C ATOM 33 O LIG 1 12.577 -0.367 -2.482 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 14.395 -1.699 -1.969 0.00 0.00 -0.244 N ATOM 35 C LIG 1 14.615 -1.932 -3.387 0.00 0.00 +0.141 C ATOM 36 C LIG 1 15.176 -2.422 -1.071 0.00 0.00 +0.222 C ATOM 37 O LIG 1 15.981 -3.287 -1.417 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 14.942 -2.165 0.401 0.00 0.00 +0.099 C ATOM 39 C LIG 1 14.385 -0.777 0.646 0.00 0.00 +0.041 C ENDBRANCH 23 31 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 1 40 ATOM 40 C LIG 1 -2.535 -2.561 2.215 0.00 0.00 +0.180 C BRANCH 40 44 ATOM 41 C LIG 1 -5.393 0.132 0.766 0.00 0.00 +0.091 C ATOM 42 C LIG 1 -5.336 -0.643 2.091 0.00 0.00 +0.040 C ATOM 43 C LIG 1 -3.928 -0.576 2.668 0.00 0.00 +0.087 C ATOM 44 N LIG 1 -2.899 -1.181 1.807 0.00 0.00 -0.294 NA ATOM 45 C LIG 1 -3.242 -1.183 0.374 0.00 0.00 +0.087 C ATOM 46 C LIG 1 -4.114 -0.012 -0.074 0.00 0.00 +0.040 C BRANCH 41 52 ATOM 47 C LIG 1 -8.737 -3.340 -1.441 0.00 0.00 -0.011 A ATOM 48 C LIG 1 -9.175 -2.011 -1.511 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -8.356 -0.997 -0.992 0.00 0.00 +0.090 A ATOM 50 N LIG 1 -8.589 0.345 -0.952 0.00 0.00 -0.230 NA ATOM 51 C LIG 1 -7.535 0.892 -0.375 0.00 0.00 +0.132 A ATOM 52 N LIG 1 -6.628 -0.089 0.012 0.00 0.00 -0.323 N ATOM 53 C LIG 1 -7.127 -1.308 -0.418 0.00 0.00 +0.069 A ATOM 54 C LIG 1 -6.665 -2.630 -0.359 0.00 0.00 +0.028 A ATOM 55 C LIG 1 -7.490 -3.636 -0.881 0.00 0.00 +0.011 A BRANCH 47 58 ATOM 56 C LIG 1 -8.189 -5.590 -3.799 0.00 0.00 +0.070 C ATOM 57 C LIG 1 -9.365 -5.403 -2.918 0.00 0.00 +0.088 A ATOM 58 C LIG 1 -9.581 -4.412 -1.925 0.00 0.00 +0.047 A ATOM 59 C LIG 1 -10.827 -4.713 -1.418 0.00 0.00 +0.142 A ATOM 60 C LIG 1 -11.683 -4.142 -0.359 0.00 0.00 +0.090 C ATOM 61 O LIG 1 -11.322 -5.801 -2.066 0.00 0.00 -0.359 OA ATOM 62 N LIG 1 -10.408 -6.238 -3.006 0.00 0.00 -0.083 NA ENDBRANCH 47 58 BRANCH 51 63 ATOM 63 C LIG 1 -7.362 2.386 -0.157 0.00 0.00 +0.147 C ATOM 64 N LIG 1 -8.086 3.149 -1.198 0.00 0.00 -0.261 N ATOM 65 C LIG 1 -9.458 3.414 -1.049 0.00 0.00 +0.220 C ATOM 66 O LIG 1 -10.218 3.711 -1.975 0.00 0.00 -0.275 OA ATOM 67 C LIG 1 -10.008 3.488 0.366 0.00 0.00 +0.096 C ATOM 68 C LIG 1 -9.311 2.635 1.401 0.00 0.00 +0.011 C ATOM 69 C LIG 1 -7.809 2.785 1.255 0.00 0.00 +0.031 C BRANCH 64 70 ATOM 70 C LIG 1 -7.430 3.421 -2.458 0.00 0.00 +0.040 A ATOM 71 C LIG 1 -7.864 4.477 -3.280 0.00 0.00 +0.064 A ATOM 72 C LIG 1 -7.222 4.764 -4.484 0.00 0.00 +0.160 A ATOM 73 F LIG 1 -7.654 5.789 -5.232 0.00 0.00 -0.202 F ATOM 74 C LIG 1 -6.136 4.011 -4.896 0.00 0.00 +0.159 A ATOM 75 F LIG 1 -5.516 4.287 -6.053 0.00 0.00 -0.202 F ATOM 76 C LIG 1 -5.675 2.969 -4.107 0.00 0.00 +0.043 A ATOM 77 C LIG 1 -6.314 2.682 -2.893 0.00 0.00 +0.026 A ENDBRANCH 64 70 ENDBRANCH 51 63 ENDBRANCH 41 52 ENDBRANCH 40 44 ENDBRANCH 1 40 TORSDOF 12