REMARK Name = BDB019265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.120 0.773 -0.241 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.047 0.901 0.654 0.00 0.00 +0.044 A ATOM 3 C LIG 1 3.822 0.308 0.321 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.644 0.291 1.026 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.795 -0.392 0.288 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.365 -0.682 0.613 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.540 0.562 0.508 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.950 -0.058 0.321 0.00 0.00 +0.135 C ATOM 9 C LIG 1 -2.894 0.820 -0.461 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -4.003 1.124 0.322 0.00 0.00 +0.132 A ATOM 11 N LIG 1 -5.034 1.883 -0.048 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -4.930 2.384 -1.298 0.00 0.00 +0.131 A ATOM 13 C LIG 1 -3.866 2.150 -2.170 0.00 0.00 +0.040 A ATOM 14 CL LIG 1 -6.251 3.366 -1.782 0.00 0.00 -0.062 Cl ATOM 15 N LIG 1 -3.902 0.517 1.557 0.00 0.00 -0.268 N ATOM 16 H LIG 1 -4.603 0.597 2.275 0.00 0.00 +0.156 HD ATOM 17 C LIG 1 -2.815 1.341 -1.740 0.00 0.00 +0.012 A ATOM 18 N LIG 1 -1.715 -1.415 -0.214 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -2.733 -0.217 1.675 0.00 0.00 +0.244 C ATOM 20 O LIG 1 -2.408 -0.869 2.656 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.289 -1.666 -0.382 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.218 -1.472 -1.822 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.735 -1.626 -1.875 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.394 -0.820 -0.871 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.695 -0.388 -0.879 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.749 -0.534 -1.786 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.968 0.064 -1.442 0.00 0.00 +0.017 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.414 1.633 1.579 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.648 2.974 1.235 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.968 3.273 -0.035 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.557 3.997 2.180 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.855 5.633 1.731 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.229 3.697 3.498 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.006 2.372 3.863 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.086 1.350 2.913 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 7.628 2.035 1.152 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.407 1.409 0.133 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.367 1.231 -0.793 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.141 1.698 -0.414 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 18 40 ATOM 40 C LIG 1 -2.699 -2.051 -1.062 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.573 -3.545 -0.977 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.805 -4.415 -0.922 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.935 -4.272 0.295 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 5