REMARK Name = BDB019226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.149 -0.565 0.317 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.168 0.410 0.562 0.00 0.00 +0.044 A ATOM 3 C LIG 1 3.834 0.005 0.706 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.715 0.765 0.945 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.711 -0.084 0.982 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.261 0.247 1.171 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.322 0.849 -0.137 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.738 0.241 -0.217 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.363 0.293 -1.592 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.546 1.034 -1.534 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.340 1.257 -2.639 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -3.912 0.705 -3.847 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -2.725 -0.044 -3.928 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -4.860 0.941 -5.265 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.778 1.476 -0.240 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.572 2.018 0.067 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -1.939 -0.257 -2.792 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.491 -1.134 0.292 0.00 0.00 -0.277 NA ATOM 19 C LIG 1 -2.776 1.057 0.631 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.736 1.310 1.827 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.639 -0.987 1.486 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.152 -2.253 1.850 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.280 -2.521 0.863 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.154 -1.370 0.797 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.509 -1.346 0.605 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.462 -2.339 0.361 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.792 -1.920 0.219 0.00 0.00 +0.017 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.214 2.356 -0.316 0.00 0.00 -0.004 A ATOM 29 C LIG 1 0.063 2.874 -1.593 0.00 0.00 +0.145 A ATOM 30 F LIG 1 0.232 2.026 -2.621 0.00 0.00 -0.204 F ATOM 31 C LIG 1 0.158 4.249 -1.816 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 0.485 4.861 -3.393 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.023 5.139 -0.762 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.300 4.648 0.512 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.396 3.270 0.733 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 36 ATOM 36 C LIG 1 7.557 -0.103 0.170 0.00 0.00 +0.339 C ATOM 37 O LIG 1 7.901 1.063 0.273 0.00 0.00 -0.245 OA BRANCH 36 39 ATOM 38 C LIG 1 9.752 -0.781 -0.247 0.00 0.00 +0.280 C ATOM 39 O LIG 1 8.380 -1.150 -0.090 0.00 0.00 -0.464 OA ENDBRANCH 36 39 ENDBRANCH 1 36 BRANCH 18 40 ATOM 40 C LIG 1 -2.629 -2.047 0.376 0.00 0.00 +0.113 C BRANCH 40 41 ATOM 41 C LIG 1 -3.690 -1.737 1.392 0.00 0.00 -0.013 C ATOM 42 C LIG 1 -5.016 -1.579 1.197 0.00 0.00 -0.078 C ATOM 43 C LIG 1 -5.922 -1.266 2.361 0.00 0.00 +0.038 C ATOM 44 C LIG 1 -5.729 -1.677 -0.123 0.00 0.00 +0.038 C ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 5