REMARK Name = BDB019232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.074 1.159 0.660 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -1.565 -0.198 0.332 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.320 -0.872 1.456 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.582 -1.257 0.997 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.495 -1.911 1.796 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.109 -2.178 3.110 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.846 -1.792 3.595 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.203 -2.992 4.163 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.752 -0.874 -0.325 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.584 -1.011 -0.880 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.938 -1.130 2.763 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.631 -0.208 -0.814 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.544 0.289 -1.926 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.250 -0.917 -0.050 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.491 0.151 -0.882 0.00 0.00 +0.082 C ATOM 16 C LIG 1 1.980 0.019 -0.814 0.00 0.00 +0.116 A ATOM 17 N LIG 1 2.693 -1.085 -0.870 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 4.005 -0.683 -0.816 0.00 0.00 +0.090 A ATOM 19 C LIG 1 4.101 0.704 -0.710 0.00 0.00 +0.069 A ATOM 20 C LIG 1 5.325 1.379 -0.640 0.00 0.00 +0.029 A ATOM 21 C LIG 1 6.483 0.594 -0.671 0.00 0.00 +0.017 A ATOM 22 C LIG 1 6.404 -0.804 -0.760 0.00 0.00 +0.061 A ATOM 23 C LIG 1 5.170 -1.460 -0.851 0.00 0.00 +0.044 A ATOM 24 N LIG 1 2.796 1.118 -0.710 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.277 2.461 -0.564 0.00 0.00 +0.125 C ATOM 26 C LIG 1 1.012 2.429 0.282 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.051 1.508 -0.338 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.381 -2.323 -0.621 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.617 -2.603 -1.973 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.754 -1.601 -2.852 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.736 -3.918 -2.432 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.042 -4.241 -4.097 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.620 -4.985 -1.545 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.385 -4.734 -0.197 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.267 -3.418 0.259 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 7.633 -1.626 -0.786 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.808 -2.549 -1.559 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.517 -1.265 0.169 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.168 -0.627 0.819 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.019 2.195 1.066 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 C LIG 1 -2.786 2.961 -0.020 0.00 0.00 +0.015 C BRANCH 41 43 ATOM 42 C LIG 1 -4.451 4.804 -0.463 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -3.681 4.038 0.601 0.00 0.00 -0.002 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 6