REMARK Name = BDB033872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.557 -0.131 -0.467 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.365 0.660 -1.112 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.518 0.486 -2.095 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.531 -0.319 0.752 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.523 1.187 -0.390 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.613 0.091 -0.429 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.498 0.119 0.624 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.265 0.671 1.439 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -2.698 -0.715 -1.355 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.516 -0.905 0.787 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -5.800 -0.622 0.005 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -6.654 -1.697 -0.308 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -7.857 -1.479 -0.983 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -8.213 -0.190 -1.351 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -9.370 0.018 -1.990 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -7.390 0.889 -1.056 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -6.187 0.674 -0.381 0.00 0.00 +0.008 A ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -4.758 -1.123 2.279 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -4.085 -2.162 2.946 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -4.269 -2.363 4.317 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -5.117 -1.522 5.027 0.00 0.00 +0.123 A ATOM 22 F LIG 1 -5.295 -1.714 6.340 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.777 -0.476 4.396 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -5.597 -0.274 3.027 0.00 0.00 +0.008 A ENDBRANCH 10 18 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 -2.029 2.467 -1.070 0.00 0.00 +0.032 C BRANCH 25 26 ATOM 26 C LIG 1 -2.825 3.370 -0.123 0.00 0.00 +0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -3.448 4.549 -0.876 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 -4.231 5.459 0.069 0.00 0.00 +0.077 C BRANCH 28 29 ATOM 29 N LIG 1 -4.863 6.535 -0.682 0.00 0.00 -0.330 NA ATOM 30 H LIG 1 -4.146 7.135 -1.094 0.00 0.00 +0.118 HD ATOM 31 H LIG 1 -5.391 7.130 -0.043 0.00 0.00 +0.118 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 1.651 -0.768 -1.361 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 C LIG 1 1.189 -1.957 -2.226 0.00 0.00 +0.018 C ATOM 34 C LIG 1 0.532 -1.590 -3.567 0.00 0.00 +0.006 C ATOM 35 C LIG 1 -0.655 -2.538 -3.732 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -0.412 -3.661 -2.736 0.00 0.00 +0.000 C ATOM 37 C LIG 1 0.220 -2.940 -1.555 0.00 0.00 +0.006 C ENDBRANCH 32 33 BRANCH 32 39 ATOM 38 C LIG 1 4.014 -1.362 -0.872 0.00 0.00 +0.234 C ATOM 39 N LIG 1 2.716 -1.199 -0.450 0.00 0.00 -0.302 N ATOM 40 H LIG 1 2.453 -1.301 0.526 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 4.374 -1.116 -2.023 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 4.984 -1.897 0.196 0.00 0.00 +0.165 C BRANCH 42 44 ATOM 43 C LIG 1 7.070 -3.354 -0.020 0.00 0.00 +0.213 C ATOM 44 N LIG 1 6.192 -2.405 -0.458 0.00 0.00 -0.304 N ATOM 45 H LIG 1 6.484 -1.919 -1.307 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 8.139 -3.499 -0.605 0.00 0.00 -0.276 OA BRANCH 43 48 ATOM 47 C LIG 1 7.759 -5.132 1.633 0.00 0.00 +0.013 C ATOM 48 C LIG 1 6.655 -4.196 1.173 0.00 0.00 +0.092 C ENDBRANCH 43 48 ENDBRANCH 42 44 BRANCH 42 49 ATOM 49 C LIG 1 5.282 -0.866 1.287 0.00 0.00 +0.094 C BRANCH 49 50 ATOM 50 C LIG 1 5.727 0.508 0.863 0.00 0.00 +0.082 A ATOM 51 S LIG 1 6.921 0.769 -0.341 0.00 0.00 -0.072 S ATOM 52 C LIG 1 6.916 2.455 -0.000 0.00 0.00 +0.041 A ATOM 53 C LIG 1 5.998 2.705 1.022 0.00 0.00 +0.079 A ATOM 54 C LIG 1 5.855 4.022 1.506 0.00 0.00 +0.030 A ATOM 55 C LIG 1 6.631 5.051 0.960 0.00 0.00 +0.022 A ATOM 56 C LIG 1 7.527 4.778 -0.070 0.00 0.00 +0.042 A ATOM 57 CL LIG 1 8.468 6.061 -0.732 0.00 0.00 -0.084 Cl ATOM 58 C LIG 1 7.684 3.482 -0.578 0.00 0.00 +0.037 A ATOM 59 N LIG 1 5.312 1.596 1.484 0.00 0.00 -0.244 NA ENDBRANCH 49 50 ENDBRANCH 42 49 ENDBRANCH 38 42 ENDBRANCH 32 39 ENDBRANCH 1 32 TORSDOF 18