REMARK Name = BDB026223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.858 1.099 -0.554 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.374 -0.074 0.072 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.002 -0.347 0.100 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.924 0.538 -0.480 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.424 1.690 -1.103 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.256 2.572 -1.678 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.941 1.973 -1.144 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.645 4.025 0.750 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.214 2.737 0.040 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.851 2.560 -1.301 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.620 3.691 -2.201 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.381 1.257 -1.866 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.996 0.931 -3.231 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.832 1.113 -1.921 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.258 1.325 -0.569 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.660 2.622 0.022 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.374 0.229 -0.457 0.00 0.00 -0.038 C ATOM 18 C LIG 1 3.190 0.518 -1.693 0.00 0.00 +0.054 C ATOM 19 C LIG 1 4.475 -0.309 -1.724 0.00 0.00 +0.116 C ATOM 20 N LIG 1 5.178 -0.256 -0.450 0.00 0.00 -0.263 N ATOM 21 C LIG 1 6.563 -0.292 -0.456 0.00 0.00 +0.404 C ATOM 22 O LIG 1 7.246 -0.195 -1.468 0.00 0.00 -0.226 OA ATOM 23 C LIG 1 4.431 -0.622 0.744 0.00 0.00 +0.138 C ATOM 24 C LIG 1 2.971 -0.290 0.634 0.00 0.00 -0.004 C BRANCH 21 25 ATOM 25 O LIG 1 7.080 -0.457 0.795 0.00 0.00 -0.444 OA BRANCH 25 26 ATOM 26 C LIG 1 8.525 -0.505 0.918 0.00 0.00 +0.112 C ATOM 27 C LIG 1 8.994 -1.148 2.263 0.00 0.00 +0.048 C ATOM 28 C LIG 1 9.104 -2.490 1.520 0.00 0.00 +0.008 C ATOM 29 C LIG 1 9.261 -1.689 0.215 0.00 0.00 +0.048 C ATOM 30 C LIG 1 9.128 0.883 0.722 0.00 0.00 +0.056 C ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -2.358 -0.908 0.644 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.299 -0.548 0.489 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.182 -2.053 1.379 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -1.119 -2.572 1.702 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.467 -2.624 1.884 0.00 0.00 +0.062 A ATOM 36 C LIG 1 -4.547 -3.124 1.038 0.00 0.00 +0.036 A ATOM 37 C LIG 1 -5.655 -3.629 1.617 0.00 0.00 +0.080 A ATOM 38 C LIG 1 -5.784 -3.683 3.095 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -6.793 -4.130 3.624 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -4.710 -3.208 3.803 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -4.786 -3.260 4.813 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -3.575 -2.698 3.222 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -4.394 -3.103 -0.451 0.00 0.00 +0.372 C ATOM 44 F LIG 1 -4.500 -1.833 -0.924 0.00 0.00 -0.204 F ATOM 45 F LIG 1 -3.181 -3.568 -0.845 0.00 0.00 -0.204 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7