REMARK Name = BDB020411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.437 -1.087 1.254 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.246 -1.097 1.979 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.965 -0.319 1.599 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -2.231 -0.810 2.349 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.397 -2.262 2.212 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.191 -3.082 2.396 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -0.001 -2.235 2.874 0.00 0.00 +0.127 C ATOM 8 O LIG 1 2.227 -2.035 1.331 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.565 -2.853 1.821 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -4.600 -1.996 1.629 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -5.640 -2.770 1.037 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -5.181 -4.215 1.236 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -5.933 -4.917 2.364 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -3.760 -4.116 1.615 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -5.808 -2.330 -0.406 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.987 -1.678 -0.804 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -7.161 -1.261 -2.127 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.154 -1.476 -3.064 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.973 -2.113 -2.684 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.799 -2.532 -1.363 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 5 9 BRANCH 3 21 ATOM 21 C LIG 1 -0.866 1.186 1.908 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -1.680 2.060 1.235 0.00 0.00 -0.310 N ATOM 23 H LIG 1 -1.495 3.024 1.484 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -0.136 1.636 2.792 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.350 1.818 -0.027 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 -3.299 2.940 -0.343 0.00 0.00 -0.025 A ATOM 27 C LIG 1 -4.631 2.893 0.087 0.00 0.00 +0.044 A ATOM 28 C LIG 1 -5.492 3.962 -0.167 0.00 0.00 +0.131 A ATOM 29 F LIG 1 -6.756 3.879 0.275 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -5.061 5.101 -0.845 0.00 0.00 +0.036 A ATOM 31 C LIG 1 -3.731 5.138 -1.266 0.00 0.00 +0.131 A ATOM 32 F LIG 1 -3.267 6.219 -1.910 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -2.855 4.080 -1.022 0.00 0.00 +0.044 A BRANCH 30 34 ATOM 34 C LIG 1 -5.979 6.261 -1.085 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 -6.351 6.390 -2.491 0.00 0.00 -0.326 NA ATOM 36 H LIG 1 -6.964 7.202 -2.590 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 -5.513 6.610 -3.032 0.00 0.00 +0.119 HD ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 1 38 ATOM 38 C LIG 1 1.798 0.163 0.402 0.00 0.00 +0.141 C BRANCH 38 39 ATOM 39 N LIG 1 0.861 0.389 -0.726 0.00 0.00 -0.303 NA ATOM 40 H LIG 1 1.017 1.341 -1.060 0.00 0.00 +0.123 HD BRANCH 39 42 ATOM 41 C LIG 1 0.952 -2.007 -1.627 0.00 0.00 +0.023 C ATOM 42 C LIG 1 0.857 -0.507 -1.892 0.00 0.00 +0.048 C ATOM 43 C LIG 1 1.852 -0.074 -2.974 0.00 0.00 +0.023 C ENDBRANCH 39 42 ENDBRANCH 38 39 BRANCH 38 44 ATOM 44 C LIG 1 3.283 0.201 -0.018 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 4.234 0.346 1.180 0.00 0.00 +0.003 C BRANCH 45 46 ATOM 46 C LIG 1 5.691 0.630 0.789 0.00 0.00 +0.015 C BRANCH 46 47 ATOM 47 C LIG 1 6.288 -0.407 -0.174 0.00 0.00 +0.084 C BRANCH 47 48 ATOM 48 N LIG 1 7.739 -0.327 -0.410 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 8.189 1.006 -0.825 0.00 0.00 +0.084 C ATOM 50 C LIG 1 9.664 0.989 -1.228 0.00 0.00 +0.015 C ATOM 51 C LIG 1 10.539 0.424 -0.115 0.00 0.00 +0.002 C ATOM 52 C LIG 1 10.006 -0.921 0.365 0.00 0.00 +0.015 C ATOM 53 C LIG 1 8.520 -0.838 0.724 0.00 0.00 +0.084 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 38 44 ENDBRANCH 1 38 TORSDOF 15