REMARK Name = BDB010051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.898 -1.050 0.872 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.560 -1.370 1.082 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.194 -2.068 2.221 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.145 -2.312 2.253 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.641 -1.756 1.167 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -1.048 -2.458 3.178 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.305 -2.077 2.930 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.639 -1.122 0.445 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.756 -1.403 1.846 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.061 -1.756 0.823 0.00 0.00 +0.018 A ATOM 11 C LIG 1 3.529 -2.448 -0.305 0.00 0.00 +0.020 A ATOM 12 C LIG 1 4.903 -2.425 -0.648 0.00 0.00 -0.010 A ATOM 13 C LIG 1 5.779 -1.711 0.174 0.00 0.00 +0.019 A ATOM 14 S LIG 1 7.398 -1.794 -0.411 0.00 0.00 -0.097 S ATOM 15 C LIG 1 6.950 -2.774 -1.732 0.00 0.00 +0.046 A ATOM 16 C LIG 1 5.327 -1.037 1.323 0.00 0.00 +0.016 A ATOM 17 C LIG 1 5.601 -3.038 -1.743 0.00 0.00 +0.016 A ATOM 18 C LIG 1 3.965 -1.076 1.637 0.00 0.00 +0.012 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 19 N LIG 1 -2.353 -0.394 -0.267 0.00 0.00 -0.324 N ATOM 20 H LIG 1 -1.979 -0.815 -1.110 0.00 0.00 +0.148 HD BRANCH 19 22 ATOM 21 C LIG 1 -4.526 -1.361 -0.888 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -3.794 -0.120 -0.377 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 -3.968 1.096 -1.300 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -5.386 1.557 -1.743 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -4.729 2.060 -3.047 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -3.624 1.007 -2.815 0.00 0.00 +0.005 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 7 27 ATOM 27 C LIG 1 -3.323 -2.455 3.974 0.00 0.00 +0.375 C ATOM 28 O LIG 1 -3.121 -3.053 5.019 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -4.583 -2.063 3.664 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -5.113 -2.370 4.428 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 7 27 BRANCH 8 31 ATOM 31 C LIG 1 0.855 -0.276 -0.721 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 1.284 1.121 -0.343 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.370 2.030 0.209 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.775 3.318 0.567 0.00 0.00 +0.013 A ATOM 35 C LIG 1 2.100 3.731 0.373 0.00 0.00 +0.055 A ATOM 36 C LIG 1 3.015 2.823 -0.178 0.00 0.00 +0.013 A ATOM 37 C LIG 1 2.610 1.535 -0.538 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 2.535 5.115 0.786 0.00 0.00 +0.417 C ATOM 39 F LIG 1 1.607 6.070 0.492 0.00 0.00 -0.166 F ATOM 40 F LIG 1 3.688 5.522 0.185 0.00 0.00 -0.166 F ATOM 41 F LIG 1 2.758 5.211 2.126 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 9