REMARK Name = BDB019319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.223 -0.598 0.792 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 -0.508 0.680 0.103 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -1.149 1.736 0.968 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.344 2.154 0.376 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -3.157 3.115 0.937 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.734 3.676 2.142 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.533 3.274 2.753 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -3.703 4.882 2.899 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.568 1.459 -0.804 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -3.379 1.548 -1.398 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -0.729 2.292 2.165 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.552 0.542 -1.058 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.497 -0.204 -2.026 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.896 1.052 -0.439 0.00 0.00 +0.068 C ATOM 15 C LIG 1 1.427 -0.301 -0.942 0.00 0.00 +0.084 C ATOM 16 C LIG 1 2.847 -0.552 -0.627 0.00 0.00 +0.116 A ATOM 17 N LIG 1 3.995 -0.053 -1.003 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 4.929 -0.789 -0.292 0.00 0.00 +0.090 A ATOM 19 C LIG 1 4.316 -1.757 0.515 0.00 0.00 +0.069 A ATOM 20 C LIG 1 5.024 -2.633 1.337 0.00 0.00 +0.029 A ATOM 21 C LIG 1 6.420 -2.515 1.323 0.00 0.00 +0.015 A ATOM 22 C LIG 1 7.066 -1.564 0.515 0.00 0.00 +0.039 A ATOM 23 C LIG 1 6.327 -0.683 -0.290 0.00 0.00 +0.043 A ATOM 24 N LIG 1 3.003 -1.564 0.264 0.00 0.00 -0.326 N ATOM 25 C LIG 1 1.766 -2.156 0.714 0.00 0.00 +0.143 C ATOM 26 C LIG 1 0.680 -1.370 -0.067 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 0.966 2.220 -1.411 0.00 0.00 -0.004 A ATOM 28 C LIG 1 1.252 3.503 -0.915 0.00 0.00 +0.145 A ATOM 29 F LIG 1 1.469 3.662 0.401 0.00 0.00 -0.204 F ATOM 30 C LIG 1 1.309 4.614 -1.757 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 1.649 6.179 -1.123 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 1.081 4.465 -3.122 0.00 0.00 +0.023 A ATOM 33 C LIG 1 0.794 3.202 -3.636 0.00 0.00 +0.002 A ATOM 34 C LIG 1 0.735 2.090 -2.789 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 22 35 ATOM 35 C LIG 1 8.548 -1.438 0.499 0.00 0.00 +0.242 C ATOM 36 O LIG 1 9.107 -0.397 0.183 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 9.276 -2.554 0.812 0.00 0.00 -0.325 N ATOM 38 H LIG 1 8.873 -3.478 0.767 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 10.273 -2.477 0.654 0.00 0.00 +0.145 HD ENDBRANCH 22 35 BRANCH 1 40 ATOM 40 C LIG 1 -1.258 -1.314 1.528 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 -4.822 -1.601 0.183 0.00 0.00 +0.121 A ATOM 42 C LIG 1 -3.692 -1.160 0.876 0.00 0.00 +0.050 A ATOM 43 C LIG 1 -2.459 -1.826 0.772 0.00 0.00 -0.030 A ATOM 44 C LIG 1 -2.396 -2.984 -0.011 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -3.522 -3.435 -0.701 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -4.732 -2.742 -0.610 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 -5.937 -0.829 0.362 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 -8.228 -0.260 0.047 0.00 0.00 +0.048 C ATOM 49 C LIG 1 -7.128 -1.246 -0.303 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 6