REMARK Name = BDB023809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.286 0.150 1.926 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.796 -1.049 1.508 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.861 -0.785 0.665 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.603 -1.902 0.110 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.048 -3.114 0.484 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.588 -4.397 0.129 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -3.456 -5.358 0.452 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.723 -4.695 1.615 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.968 -3.238 1.359 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.614 -1.784 -0.572 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.983 0.624 0.549 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.302 -2.257 1.888 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.001 1.177 1.354 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.905 1.418 -0.239 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.998 1.239 -1.624 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -4.201 0.362 -2.254 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.897 1.993 -2.369 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -5.972 1.833 -3.700 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -6.715 2.940 -1.756 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -6.631 3.130 -0.376 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -5.725 2.371 0.383 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -7.506 4.098 0.321 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -8.720 4.102 0.188 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -6.870 4.982 1.151 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -5.875 5.147 1.090 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -7.448 5.724 1.526 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -7.554 3.696 -2.527 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -7.530 3.344 -3.437 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.169 0.307 2.842 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.464 -0.748 1.375 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.227 -1.502 1.380 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.160 0.381 2.117 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.881 1.367 2.254 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 3.742 -0.335 -0.400 0.00 0.00 +0.124 A ATOM 35 N LIG 1 3.843 -1.514 -1.048 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 2.838 -2.406 -0.900 0.00 0.00 +0.134 A ATOM 37 C LIG 1 1.717 -2.190 -0.118 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 0.510 -3.417 -0.025 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 1.607 -0.977 0.566 0.00 0.00 +0.057 A ATOM 40 C LIG 1 2.636 -0.045 0.409 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 41 C LIG 1 4.751 0.674 -3.019 0.00 0.00 +0.029 C ATOM 42 C LIG 1 5.604 0.522 -1.748 0.00 0.00 +0.086 C ATOM 43 N LIG 1 4.769 0.619 -0.518 0.00 0.00 -0.307 N ATOM 44 C LIG 1 5.541 0.769 0.754 0.00 0.00 +0.086 C ATOM 45 C LIG 1 6.123 -0.559 1.261 0.00 0.00 +0.029 C ATOM 46 C LIG 1 6.633 1.870 0.612 0.00 0.00 +0.106 C ATOM 47 N LIG 1 7.501 1.830 -0.578 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 8.554 0.829 -0.511 0.00 0.00 +0.105 C ATOM 49 C LIG 1 6.658 1.676 -1.778 0.00 0.00 +0.106 C ENDBRANCH 34 43 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7