REMARK Name = BDB019326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.173 2.803 -1.033 0.00 0.00 +0.048 C ATOM 2 C LIG 1 4.946 1.323 -0.802 0.00 0.00 +0.006 A ATOM 3 C LIG 1 3.691 0.872 -0.246 0.00 0.00 +0.142 A ATOM 4 N LIG 1 3.491 -0.512 -0.102 0.00 0.00 -0.303 N ATOM 5 C LIG 1 2.250 -0.635 0.424 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.330 -1.705 0.831 0.00 0.00 +0.075 C ATOM 7 C LIG 1 0.250 -0.847 1.626 0.00 0.00 +0.073 C ATOM 8 N LIG 1 -1.154 -1.185 1.455 0.00 0.00 -0.281 NA ATOM 9 C LIG 1 -1.823 -0.183 0.603 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.732 -0.694 -0.495 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.038 -0.253 -0.263 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.087 -0.550 -1.107 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.796 -1.319 -2.233 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.489 -1.768 -2.492 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.061 -1.729 -3.328 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -4.097 0.496 0.901 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.925 0.918 1.294 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.442 -1.453 -1.619 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -0.703 0.751 0.064 0.00 0.00 +0.066 C ATOM 20 C LIG 1 -2.848 0.601 1.506 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.620 1.210 2.540 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.396 0.648 1.130 0.00 0.00 +0.067 C ATOM 23 C LIG 1 1.763 0.627 0.578 0.00 0.00 +0.069 A ATOM 24 C LIG 1 4.423 -1.469 -0.459 0.00 0.00 +0.094 A ATOM 25 C LIG 1 5.596 -1.062 -0.967 0.00 0.00 +0.033 A ATOM 26 N LIG 1 2.635 1.570 0.167 0.00 0.00 -0.232 NA ATOM 27 C LIG 1 5.868 0.372 -1.125 0.00 0.00 +0.067 A ENDROOT BRANCH 19 28 ATOM 28 C LIG 1 -1.106 2.155 -0.353 0.00 0.00 -0.001 A ATOM 29 C LIG 1 -1.458 2.405 -1.684 0.00 0.00 +0.164 A ATOM 30 F LIG 1 -1.425 1.410 -2.585 0.00 0.00 -0.202 F ATOM 31 C LIG 1 -1.844 3.685 -2.057 0.00 0.00 +0.165 A ATOM 32 CL LIG 1 -2.301 4.049 -3.671 0.00 0.00 -0.059 Cl ATOM 33 N LIG 1 -1.911 4.736 -1.210 0.00 0.00 -0.241 NA ATOM 34 C LIG 1 -1.563 4.484 0.068 0.00 0.00 +0.113 A ATOM 35 C LIG 1 -1.163 3.236 0.536 0.00 0.00 +0.026 A ENDBRANCH 19 28 BRANCH 27 36 ATOM 36 C LIG 1 7.202 0.731 -1.667 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.731 0.225 -2.640 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.848 1.626 -0.900 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.717 1.735 -1.339 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 27 36 BRANCH 8 40 ATOM 40 C LIG 1 -1.522 -2.582 1.490 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.897 -2.778 2.057 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.134 -3.787 3.156 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.233 -2.319 3.456 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 8 40 TORSDOF 5