REMARK Name = BDB040137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.811 0.356 -0.413 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.337 1.367 -1.282 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.969 1.685 -1.375 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.091 0.967 -0.567 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.383 1.126 -0.384 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.693 0.201 0.699 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.566 -0.539 1.074 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.428 -1.421 1.899 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.559 -0.032 0.278 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.896 -0.362 0.372 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.952 0.212 1.358 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.018 0.983 0.854 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.258 1.130 1.518 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.397 0.421 2.726 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.377 -0.386 3.228 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.165 -0.487 2.549 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.460 2.048 0.937 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.942 3.183 1.874 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.493 4.206 0.964 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.138 3.215 -0.028 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 7.628 1.195 0.428 0.00 0.00 +0.248 C ATOM 22 F LIG 1 8.123 0.503 1.500 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.227 0.263 -0.665 0.00 0.00 +0.173 A ATOM 24 N LIG 1 7.642 -1.036 -0.777 0.00 0.00 -0.257 N ATOM 25 C LIG 1 7.050 -1.529 -1.895 0.00 0.00 +0.229 A ATOM 26 N LIG 1 6.308 -0.600 -2.446 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 6.433 0.533 -1.683 0.00 0.00 -0.131 NA BRANCH 24 28 ATOM 28 C LIG 1 8.517 -1.763 0.106 0.00 0.00 +0.450 C ATOM 29 F LIG 1 9.701 -1.126 0.244 0.00 0.00 -0.185 F ATOM 30 F LIG 1 8.804 -2.994 -0.395 0.00 0.00 -0.185 F ENDBRANCH 24 28 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 31 ATOM 31 C LIG 1 -0.473 2.792 -2.267 0.00 0.00 +0.418 C ATOM 32 F LIG 1 0.141 3.779 -1.561 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.445 2.359 -3.171 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -1.452 3.403 -2.988 0.00 0.00 -0.166 F ENDBRANCH 3 31 BRANCH 1 35 ATOM 35 C LIG 1 -4.308 0.123 -0.255 0.00 0.00 +0.120 C BRANCH 35 37 ATOM 36 C LIG 1 -6.066 -1.560 0.119 0.00 0.00 +0.074 C ATOM 37 N LIG 1 -4.692 -1.290 -0.388 0.00 0.00 -0.293 NA ATOM 38 C LIG 1 -4.617 -1.736 -1.795 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -5.926 -1.617 -2.628 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -6.838 -0.585 -2.122 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 -8.042 -0.486 -2.943 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -7.180 -0.834 -0.707 0.00 0.00 +0.103 C BRANCH 36 44 ATOM 43 C LIG 1 -7.641 -1.750 2.136 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -6.246 -1.336 1.653 0.00 0.00 +0.001 C ATOM 45 C LIG 1 -5.198 -2.106 2.463 0.00 0.00 +0.009 C ENDBRANCH 36 44 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 9