REMARK Name = BDB034114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.062 3.118 0.208 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.731 2.112 -0.414 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.585 1.852 -0.821 0.00 0.00 -0.297 N ATOM 4 C LIG 1 1.109 0.483 -0.857 0.00 0.00 +0.111 C ATOM 5 C LIG 1 2.341 0.367 -1.742 0.00 0.00 +0.063 C ATOM 6 C LIG 1 3.399 1.394 -1.341 0.00 0.00 +0.176 C ATOM 7 C LIG 1 2.797 2.798 -1.389 0.00 0.00 +0.063 C ATOM 8 C LIG 1 1.564 2.890 -0.504 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.795 1.146 -0.772 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -2.697 0.739 0.215 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.742 -0.155 -0.085 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -3.887 -0.601 -1.418 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -2.985 -0.176 -2.403 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.946 0.702 -2.084 0.00 0.00 +0.016 A BRANCH 11 15 ATOM 15 C LIG 1 -4.725 -0.577 1.005 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -5.652 0.585 1.426 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -5.298 1.171 2.792 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.300 0.120 3.918 0.00 0.00 +0.093 C ATOM 19 C LIG 1 -4.950 -1.290 3.413 0.00 0.00 +0.013 C ATOM 20 C LIG 1 -4.021 -1.243 2.205 0.00 0.00 +0.009 C BRANCH 18 21 ATOM 21 C LIG 1 -6.625 0.101 4.671 0.00 0.00 +0.393 C ATOM 22 F LIG 1 -6.591 -0.794 5.683 0.00 0.00 -0.170 F ATOM 23 F LIG 1 -7.653 -0.231 3.861 0.00 0.00 -0.170 F ATOM 24 F LIG 1 -6.898 1.310 5.210 0.00 0.00 -0.170 F ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 12 25 ATOM 25 O LIG 1 -4.930 -1.455 -1.660 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.441 -1.556 -2.993 0.00 0.00 +0.188 C ATOM 27 C LIG 1 -6.205 -0.288 -3.409 0.00 0.00 +0.125 C ATOM 28 N LIG 1 -7.569 -0.719 -3.743 0.00 0.00 -0.312 NA ATOM 29 H LIG 1 -8.236 0.025 -3.542 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 -7.817 -1.877 -2.890 0.00 0.00 +0.084 C ATOM 31 C LIG 1 -6.514 -2.647 -2.987 0.00 0.00 +0.061 C ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 2 9 BRANCH 6 32 ATOM 32 O LIG 1 4.470 1.341 -2.295 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 5.700 1.088 -1.753 0.00 0.00 +0.125 A ATOM 34 C LIG 1 5.962 -0.028 -0.948 0.00 0.00 +0.069 A ATOM 35 C LIG 1 7.247 -0.291 -0.433 0.00 0.00 +0.036 A ATOM 36 C LIG 1 8.261 0.608 -0.789 0.00 0.00 +0.061 A ATOM 37 C LIG 1 8.000 1.702 -1.615 0.00 0.00 +0.129 A ATOM 38 F LIG 1 9.000 2.535 -1.933 0.00 0.00 -0.205 F ATOM 39 C LIG 1 6.729 1.946 -2.108 0.00 0.00 +0.084 A BRANCH 35 40 ATOM 40 N LIG 1 7.465 -1.415 0.365 0.00 0.00 -0.327 N ATOM 41 C LIG 1 6.476 -1.647 1.445 0.00 0.00 +0.120 C ATOM 42 C LIG 1 7.045 -2.535 2.577 0.00 0.00 +0.100 C ATOM 43 N LIG 1 8.316 -2.060 3.154 0.00 0.00 -0.313 NA ATOM 44 H LIG 1 8.124 -1.290 3.796 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 9.229 -1.557 2.104 0.00 0.00 +0.100 C ATOM 46 C LIG 1 8.824 -1.910 0.657 0.00 0.00 +0.120 C ENDBRANCH 35 40 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8