REMARK Name = BDB040060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.665 0.556 -2.068 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.881 -0.319 -2.862 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.511 -0.522 -2.612 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.951 0.170 -1.542 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.443 0.131 -1.004 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.406 1.060 0.120 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.868 1.617 0.276 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.301 2.420 1.083 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.718 1.039 -0.776 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.064 1.253 -1.014 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.549 1.319 0.924 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.755 0.624 0.702 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -3.940 0.815 1.464 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -3.847 1.779 2.485 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.669 2.489 2.724 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.530 2.256 1.954 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.306 -0.069 1.129 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.043 -1.594 0.924 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -5.031 -1.420 -0.520 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.681 -0.130 -0.378 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.473 0.297 2.055 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.732 1.630 1.888 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.738 -0.480 1.911 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.901 -0.030 1.332 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -9.159 1.246 0.717 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -9.796 -1.052 1.437 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -9.240 -2.058 2.067 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.946 -1.706 2.358 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.680 -1.455 -3.451 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.381 -0.819 -4.022 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.150 -2.473 -2.718 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.361 -2.037 -4.473 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.153 0.696 -2.334 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 7.583 -0.111 -0.747 0.00 0.00 +0.114 C ATOM 35 C LIG 1 7.318 -0.383 -2.246 0.00 0.00 +0.123 C ATOM 36 N LIG 1 5.872 -0.542 -1.981 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 6.128 -0.593 -0.523 0.00 0.00 +0.123 C BRANCH 34 38 ATOM 38 O LIG 1 7.849 1.278 -0.398 0.00 0.00 -0.384 OA ATOM 39 H LIG 1 8.037 1.230 0.561 0.00 0.00 +0.210 HD ENDBRANCH 34 38 BRANCH 34 40 ATOM 40 C LIG 1 8.631 -1.012 -0.095 0.00 0.00 +0.196 C BRANCH 40 42 ATOM 41 C LIG 1 9.274 -1.708 2.070 0.00 0.00 +0.194 C ATOM 42 O LIG 1 8.702 -0.660 1.294 0.00 0.00 -0.380 OA ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 10