REMARK Name = BDB019285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.043 -2.413 -1.206 0.00 0.00 +0.047 C ATOM 2 C LIG 1 4.859 -0.990 -0.762 0.00 0.00 -0.009 A ATOM 3 C LIG 1 3.596 -0.365 -0.740 0.00 0.00 +0.093 A ATOM 4 N LIG 1 2.372 -0.879 -1.107 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.500 0.079 -0.888 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.015 0.000 -1.070 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.617 -0.796 0.103 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.954 -0.068 0.352 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.568 -0.340 1.705 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.834 -0.905 1.531 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.639 -1.268 2.590 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.136 -1.045 3.873 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -2.866 -0.475 4.070 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.091 -1.473 5.240 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.126 -1.030 0.181 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.975 -1.417 -0.204 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.070 -0.114 2.978 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.563 1.348 0.137 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.079 -0.571 -0.613 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -3.069 -0.580 -1.835 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.709 1.381 -1.062 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.248 2.584 -1.104 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.409 2.432 -0.132 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.122 1.204 -0.413 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.464 0.955 -0.304 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.543 1.730 0.128 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.799 1.121 0.104 0.00 0.00 +0.017 A ATOM 28 C LIG 1 5.950 -0.203 -0.334 0.00 0.00 +0.064 A ENDROOT BRANCH 7 29 ATOM 29 C LIG 1 -0.677 -2.308 -0.045 0.00 0.00 -0.001 A ATOM 30 C LIG 1 -0.461 -3.118 1.077 0.00 0.00 +0.164 A ATOM 31 F LIG 1 -0.193 -2.557 2.267 0.00 0.00 -0.202 F ATOM 32 C LIG 1 -0.537 -4.497 0.946 0.00 0.00 +0.165 A ATOM 33 CL LIG 1 -0.304 -5.540 2.290 0.00 0.00 -0.059 Cl ATOM 34 N LIG 1 -0.816 -5.137 -0.211 0.00 0.00 -0.241 NA ATOM 35 C LIG 1 -1.011 -4.348 -1.287 0.00 0.00 +0.113 A ATOM 36 C LIG 1 -0.957 -2.958 -1.254 0.00 0.00 +0.026 A ENDBRANCH 7 29 BRANCH 28 37 ATOM 37 C LIG 1 7.316 -0.764 -0.340 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.693 -1.650 0.403 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 8.082 -0.169 -1.279 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 7.595 0.459 -1.847 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 28 37 BRANCH 18 41 ATOM 41 C LIG 1 -2.581 2.387 0.269 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -3.533 2.573 -0.873 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.230 3.492 -2.032 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.262 3.888 -1.017 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 18 41 TORSDOF 5