REMARK Name = BDB041621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.692 0.264 0.437 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.912 -0.237 1.236 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.734 0.915 1.865 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.269 0.740 2.965 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.984 2.068 1.088 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.150 2.267 -0.026 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.176 3.254 -1.015 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.970 3.323 -1.652 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.339 2.206 -1.294 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.032 1.505 -0.298 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.763 -0.074 2.049 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.634 -0.280 1.243 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.484 0.574 1.314 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.445 1.640 2.228 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.679 1.858 3.025 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.779 1.011 2.933 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.962 -0.978 1.947 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.287 -0.755 1.189 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.968 -0.392 1.093 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.670 0.270 0.390 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.721 -1.530 2.033 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.803 0.032 -1.078 0.00 0.00 +0.019 C ATOM 23 C LIG 1 6.186 -0.072 0.209 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 7.420 0.584 0.786 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 8.745 -0.030 0.707 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 9.186 -0.440 -0.651 0.00 0.00 +0.097 C ATOM 27 C LIG 1 9.744 -1.669 0.006 0.00 0.00 +0.043 C ATOM 28 C LIG 1 11.212 -1.784 0.243 0.00 0.00 +0.171 C ATOM 29 O LIG 1 11.246 -3.016 -0.544 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 9.796 -2.969 -0.711 0.00 0.00 +0.171 C ATOM 31 C LIG 1 8.805 -1.446 1.155 0.00 0.00 +0.097 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.252 4.038 -1.511 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.977 5.233 -2.193 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.022 6.006 -2.701 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.341 5.580 -2.554 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.617 4.372 -1.912 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.575 3.595 -1.401 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.864 -1.045 0.450 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -4.845 -0.914 0.669 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.497 -2.282 -0.036 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -2.354 -2.719 0.029 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.587 -3.107 -0.628 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -4.463 -4.503 -0.594 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -5.464 -5.324 -1.138 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -6.595 -4.723 -1.713 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -6.715 -3.333 -1.762 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -5.711 -2.524 -1.225 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -5.341 -6.827 -1.067 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -5.800 -7.324 0.115 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -6.044 -7.468 -2.042 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -4.057 -7.266 -1.186 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -4.738 3.150 1.737 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.210 2.830 1.973 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11