REMARK Name = BDB048511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.011 0.350 0.032 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -2.228 1.730 0.249 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.121 2.581 0.337 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.175 2.072 0.215 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.404 0.703 0.001 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -0.713 -0.149 -0.091 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.561 2.193 0.389 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.869 2.561 1.793 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.238 3.271 1.870 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.338 4.514 1.070 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.299 5.707 1.911 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.289 4.576 0.028 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.968 3.208 -0.615 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 1.774 0.172 -0.119 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.188 -0.943 0.623 0.00 0.00 +0.010 A ATOM 16 C LIG 1 3.491 -1.443 0.514 0.00 0.00 +0.024 A ATOM 17 C LIG 1 4.419 -0.842 -0.344 0.00 0.00 +0.033 A ATOM 18 C LIG 1 4.019 0.266 -1.087 0.00 0.00 +0.024 A ATOM 19 C LIG 1 2.714 0.765 -0.976 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 5.709 -1.408 -0.393 0.00 0.00 -0.285 N ATOM 21 H LIG 1 5.857 -2.212 0.203 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 6.784 -1.003 -1.171 0.00 0.00 +0.220 C ATOM 23 O LIG 1 6.785 -0.077 -1.975 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 8.025 -1.873 -0.933 0.00 0.00 +0.078 C ATOM 25 C LIG 1 9.140 -1.562 -1.945 0.00 0.00 +0.028 C ATOM 26 C LIG 1 10.034 -0.428 -1.451 0.00 0.00 +0.081 C ATOM 27 N LIG 1 10.670 -0.703 -0.162 0.00 0.00 -0.316 NA ATOM 28 H LIG 1 11.658 -0.916 -0.295 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 10.037 -1.766 0.613 0.00 0.00 +0.081 C ATOM 30 C LIG 1 8.516 -1.716 0.517 0.00 0.00 +0.028 C ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 32 ATOM 31 C LIG 1 -3.282 -1.797 -0.238 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -3.177 -0.439 -0.063 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.021 0.124 0.028 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 -2.366 -2.606 -0.338 0.00 0.00 -0.270 OA BRANCH 31 39 ATOM 35 C LIG 1 -8.177 -2.205 1.148 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -7.012 -2.506 0.249 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -5.719 -2.009 0.499 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -5.444 -1.062 1.927 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -4.670 -2.306 -0.388 0.00 0.00 +0.057 A ATOM 40 C LIG 1 -4.897 -3.138 -1.498 0.00 0.00 +0.040 A ATOM 41 C LIG 1 -6.155 -3.687 -1.730 0.00 0.00 +0.061 A ATOM 42 C LIG 1 -7.205 -3.322 -0.875 0.00 0.00 +0.148 A ATOM 43 F LIG 1 -8.434 -3.802 -1.135 0.00 0.00 -0.203 F BRANCH 41 44 ATOM 44 N LIG 1 -6.402 -4.405 -2.910 0.00 0.00 -0.356 N ATOM 45 H LIG 1 -5.607 -4.934 -3.255 0.00 0.00 +0.142 HD ATOM 46 H LIG 1 -7.255 -4.960 -2.865 0.00 0.00 +0.142 HD ENDBRANCH 41 44 ENDBRANCH 31 39 ENDBRANCH 1 32 TORSDOF 7