REMARK Name = BDB058392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.272 0.483 2.163 0.00 0.00 +0.166 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.495 0.591 1.117 0.00 0.00 -0.302 N ATOM 3 H LIG 1 2.632 1.464 1.622 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.289 -0.065 1.139 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.057 -1.043 0.427 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.607 0.149 0.276 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 C LIG 1 4.884 0.788 0.864 0.00 0.00 +0.238 C ATOM 8 N LIG 1 6.014 0.012 0.682 0.00 0.00 -0.284 N ATOM 9 H LIG 1 5.875 -0.911 0.267 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.830 1.891 1.408 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 7.340 0.322 1.041 0.00 0.00 +0.034 A ATOM 12 C LIG 1 7.748 1.552 1.557 0.00 0.00 +0.027 A ATOM 13 C LIG 1 9.095 1.784 1.880 0.00 0.00 +0.048 A ATOM 14 C LIG 1 10.047 0.784 1.696 0.00 0.00 +0.130 A ATOM 15 C LIG 1 9.639 -0.450 1.184 0.00 0.00 +0.048 A ATOM 16 C LIG 1 8.300 -0.677 0.850 0.00 0.00 +0.027 A BRANCH 14 17 ATOM 17 O LIG 1 11.379 0.867 1.983 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 11.915 2.154 2.243 0.00 0.00 +0.575 C ATOM 19 F LIG 1 11.403 2.679 3.379 0.00 0.00 -0.133 F ATOM 20 F LIG 1 11.685 2.997 1.212 0.00 0.00 -0.133 F ATOM 21 F LIG 1 13.253 2.037 2.400 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 3.377 0.570 -1.187 0.00 0.00 +0.043 C BRANCH 22 23 ATOM 23 C LIG 1 4.476 0.187 -2.175 0.00 0.00 +0.123 C BRANCH 23 25 ATOM 24 O LIG 1 5.332 -1.889 -1.280 0.00 0.00 -0.251 OA ATOM 25 C LIG 1 4.754 -1.288 -2.174 0.00 0.00 +0.305 C BRANCH 25 26 ATOM 26 O LIG 1 4.281 -1.922 -3.258 0.00 0.00 -0.481 OA ATOM 27 H LIG 1 4.495 -2.869 -3.125 0.00 0.00 +0.295 HD ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 -1.052 -0.044 1.830 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -1.176 -1.038 2.010 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -1.806 0.536 0.835 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -1.528 1.628 0.338 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.991 -0.317 0.347 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 -3.914 0.604 -0.310 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -3.538 1.124 -1.088 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -5.051 1.045 0.325 0.00 0.00 +0.261 C ATOM 36 O LIG 1 -5.497 0.495 1.326 0.00 0.00 -0.269 OA BRANCH 35 37 ATOM 37 C LIG 1 -5.673 2.203 -0.282 0.00 0.00 +0.103 A ATOM 38 N LIG 1 -5.030 3.176 -1.013 0.00 0.00 -0.350 N ATOM 39 H LIG 1 -4.032 3.209 -1.178 0.00 0.00 +0.166 HD ATOM 40 C LIG 1 -5.916 4.143 -1.433 0.00 0.00 +0.050 A ATOM 41 C LIG 1 -7.174 3.799 -0.934 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -8.250 4.659 -1.233 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -8.072 5.809 -1.998 0.00 0.00 +0.040 A ATOM 44 C LIG 1 -6.801 6.115 -2.473 0.00 0.00 +0.044 A ATOM 45 CL LIG 1 -6.574 7.539 -3.418 0.00 0.00 -0.083 Cl ATOM 46 CL LIG 1 -9.781 4.219 -0.612 0.00 0.00 -0.083 Cl ATOM 47 C LIG 1 -5.698 5.296 -2.202 0.00 0.00 +0.046 A ATOM 48 C LIG 1 -7.000 2.591 -0.199 0.00 0.00 +0.042 A ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 49 ATOM 49 C LIG 1 -2.462 -1.395 -0.613 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -3.535 -2.251 -1.249 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -4.480 -2.935 -0.469 0.00 0.00 +0.012 A ATOM 52 C LIG 1 -5.476 -3.733 -1.060 0.00 0.00 -0.018 A ATOM 53 C LIG 1 -5.518 -3.858 -2.467 0.00 0.00 -0.018 A ATOM 54 C LIG 1 -6.514 -4.653 -3.058 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -7.458 -5.314 -2.271 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -7.417 -5.193 -0.885 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -4.562 -3.186 -3.242 0.00 0.00 +0.009 A ATOM 58 C LIG 1 -6.432 -4.407 -0.283 0.00 0.00 +0.008 A ATOM 59 C LIG 1 -3.581 -2.394 -2.641 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 32 49 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 60 ATOM 60 C LIG 1 0.692 0.114 3.590 0.00 0.00 +0.111 C BRANCH 60 61 ATOM 61 C LIG 1 0.927 -1.340 3.771 0.00 0.00 +0.177 A ATOM 62 N LIG 1 -0.033 -2.272 3.650 0.00 0.00 -0.138 NA ATOM 63 N LIG 1 0.708 -3.380 3.834 0.00 0.00 -0.176 N ATOM 64 H LIG 1 0.309 -4.315 3.807 0.00 0.00 +0.214 HD ATOM 65 N LIG 1 2.014 -3.178 4.051 0.00 0.00 -0.049 NA ATOM 66 N LIG 1 2.167 -1.862 4.013 0.00 0.00 -0.113 NA ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 18