REMARK Name = BDB008213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.270 1.812 -0.762 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.626 0.152 0.453 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -2.015 1.386 0.419 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.657 1.749 1.296 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.750 -0.549 -0.554 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.185 -0.312 1.838 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -3.825 -1.615 1.575 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -3.771 -1.925 0.608 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.461 -2.399 2.501 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -4.571 -2.095 3.686 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.041 -3.701 1.960 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -3.945 -4.607 1.407 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -6.123 -3.432 0.919 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.023 -0.451 2.856 0.00 0.00 +0.032 C ATOM 15 C LIG 1 -0.936 -1.437 2.439 0.00 0.00 +0.006 C ENDBRANCH 6 14 BRANCH 6 17 ATOM 16 C LIG 1 -5.418 0.935 1.447 0.00 0.00 +0.006 C ATOM 17 C LIG 1 -4.210 0.729 2.357 0.00 0.00 +0.032 C ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.229 1.604 -0.460 0.00 0.00 +0.234 C ATOM 19 N LIG 1 1.015 1.433 -1.587 0.00 0.00 -0.300 N ATOM 20 H LIG 1 0.536 0.935 -2.331 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 0.677 1.668 0.684 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 2.447 1.105 -1.473 0.00 0.00 +0.111 C ATOM 23 C LIG 1 3.110 1.221 -2.871 0.00 0.00 +0.035 C ATOM 24 C LIG 1 3.942 2.495 -2.830 0.00 0.00 +0.003 C ATOM 25 C LIG 1 4.438 2.539 -1.399 0.00 0.00 +0.003 C ATOM 26 C LIG 1 3.211 2.127 -0.595 0.00 0.00 +0.035 C BRANCH 22 27 ATOM 27 C LIG 1 2.566 -0.375 -0.986 0.00 0.00 +0.237 C ATOM 28 N LIG 1 3.831 -0.793 -0.630 0.00 0.00 -0.303 N ATOM 29 H LIG 1 4.527 -0.097 -0.416 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 1.606 -1.147 -1.024 0.00 0.00 -0.273 OA BRANCH 28 31 ATOM 31 C LIG 1 4.053 -2.099 -0.026 0.00 0.00 +0.134 C BRANCH 31 32 ATOM 32 C LIG 1 5.259 -2.829 -0.627 0.00 0.00 -0.023 A ATOM 33 C LIG 1 5.651 -4.071 -0.089 0.00 0.00 +0.007 A ATOM 34 C LIG 1 6.728 -4.783 -0.626 0.00 0.00 +0.020 A ATOM 35 C LIG 1 7.420 -4.268 -1.718 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 8.741 -5.144 -2.387 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 7.042 -3.052 -2.278 0.00 0.00 +0.020 A ATOM 38 C LIG 1 5.966 -2.339 -1.740 0.00 0.00 +0.007 A ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 4.140 -1.894 1.486 0.00 0.00 -0.023 A ATOM 40 C LIG 1 3.003 -2.117 2.280 0.00 0.00 +0.007 A ATOM 41 C LIG 1 3.043 -1.898 3.659 0.00 0.00 +0.020 A ATOM 42 C LIG 1 4.217 -1.445 4.254 0.00 0.00 +0.041 A ATOM 43 CL LIG 1 4.266 -1.173 5.952 0.00 0.00 -0.084 Cl ATOM 44 C LIG 1 5.351 -1.204 3.482 0.00 0.00 +0.020 A ATOM 45 C LIG 1 5.312 -1.420 2.103 0.00 0.00 +0.007 A ENDBRANCH 31 39 ENDBRANCH 28 31 ENDBRANCH 22 27 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 46 ATOM 46 C LIG 1 -1.516 3.294 -1.067 0.00 0.00 +0.033 C BRANCH 46 47 ATOM 47 C LIG 1 -2.945 3.552 -1.551 0.00 0.00 +0.023 C BRANCH 47 48 ATOM 48 C LIG 1 -3.176 5.038 -1.827 0.00 0.00 +0.115 C BRANCH 48 49 ATOM 49 N LIG 1 -4.532 5.270 -2.303 0.00 0.00 -0.356 N ATOM 50 H LIG 1 -5.227 4.974 -1.621 0.00 0.00 +0.162 HD BRANCH 49 51 ATOM 51 C LIG 1 -4.958 4.897 -3.528 0.00 0.00 +0.188 C ATOM 52 N LIG 1 -6.085 4.301 -3.665 0.00 0.00 -0.269 NA ATOM 53 H LIG 1 -6.238 4.077 -4.649 0.00 0.00 +0.190 HD BRANCH 51 54 ATOM 54 N LIG 1 -4.144 5.213 -4.551 0.00 0.00 -0.370 N ATOM 55 H LIG 1 -3.676 6.099 -4.399 0.00 0.00 +0.159 HD ATOM 56 H LIG 1 -4.587 5.193 -5.460 0.00 0.00 +0.159 HD ENDBRANCH 51 54 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18