REMARK Name = BDB037722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.583 2.436 -0.291 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.397 1.405 0.198 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.970 0.111 0.424 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.149 -0.654 0.646 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.233 0.136 0.522 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.469 -0.273 0.377 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.335 1.002 0.524 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.748 1.409 0.523 0.00 0.00 -0.217 N ATOM 9 C LIG 1 0.803 2.176 -0.340 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.586 2.877 -0.990 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.689 -1.063 -0.911 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.257 -2.349 -0.812 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.516 -3.113 -1.950 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.216 -2.596 -3.202 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.467 -3.325 -4.297 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.664 -1.330 -3.334 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.401 -0.565 -2.194 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 4 18 ATOM 18 C LIG 1 -2.230 -2.101 0.940 0.00 0.00 +0.268 C ATOM 19 N LIG 1 -3.468 -2.694 0.951 0.00 0.00 -0.280 N ATOM 20 C LIG 1 -4.800 -2.278 0.537 0.00 0.00 +0.181 C ATOM 21 C LIG 1 -5.091 -3.776 0.315 0.00 0.00 +0.057 C ATOM 22 C LIG 1 -3.779 -4.109 1.030 0.00 0.00 +0.112 C ATOM 23 O LIG 1 -1.220 -2.762 1.184 0.00 0.00 -0.268 OA BRANCH 20 24 ATOM 24 C LIG 1 -5.564 -1.654 1.604 0.00 0.00 +0.085 C ATOM 25 N LIG 1 -6.195 -1.180 2.457 0.00 0.00 -0.195 NA ENDBRANCH 20 24 ENDBRANCH 4 18 BRANCH 8 26 ATOM 26 C LIG 1 -3.582 2.467 0.983 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -4.975 2.308 0.957 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.807 3.319 1.441 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -5.257 4.484 1.971 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.873 4.636 2.027 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -3.034 3.627 1.548 0.00 0.00 +0.028 A ENDBRANCH 8 26 BRANCH 7 32 ATOM 32 N LIG 1 2.756 0.799 0.232 0.00 0.00 -0.299 N ATOM 33 H LIG 1 3.107 1.226 -0.618 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 3.545 -0.017 1.002 0.00 0.00 +0.245 C ATOM 35 O LIG 1 3.126 -0.614 1.987 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 4.955 -0.184 0.564 0.00 0.00 +0.037 A ATOM 37 C LIG 1 5.591 -1.405 0.832 0.00 0.00 +0.025 A ATOM 38 C LIG 1 6.918 -1.625 0.428 0.00 0.00 +0.056 A ATOM 39 C LIG 1 7.610 -0.587 -0.216 0.00 0.00 +0.012 A ATOM 40 C LIG 1 6.986 0.638 -0.464 0.00 0.00 +0.001 A ATOM 41 C LIG 1 5.660 0.841 -0.075 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 7.592 -2.945 0.709 0.00 0.00 +0.417 C ATOM 43 F LIG 1 6.730 -4.000 0.676 0.00 0.00 -0.166 F ATOM 44 F LIG 1 8.573 -3.243 -0.189 0.00 0.00 -0.166 F ATOM 45 F LIG 1 8.182 -2.981 1.933 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 -1.220 3.162 -2.582 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -1.078 3.546 -1.115 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8