REMARK Name = BDB040009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.672 -0.597 -1.010 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.521 -1.293 -1.234 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.735 -2.466 -1.477 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.612 -0.317 -1.130 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.972 -0.529 -1.272 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.824 0.571 -1.122 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.273 1.847 -0.845 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.886 2.046 -0.708 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.068 0.930 -0.852 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.419 0.817 -0.756 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.452 -0.785 -0.790 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -3.106 -0.324 -0.773 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.987 -1.140 -1.032 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.227 -2.483 -1.317 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.528 -2.982 -1.356 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.617 -2.147 -1.103 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.706 0.266 -0.474 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.640 1.573 -1.326 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -5.022 2.288 -0.219 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.460 1.254 0.704 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -7.061 -0.457 -0.417 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.925 -1.489 0.477 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -9.193 -1.119 1.800 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -9.193 0.016 0.906 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -8.273 0.344 -0.063 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -8.674 1.461 -0.646 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -9.830 1.881 -0.040 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -10.130 1.004 0.891 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 1.308 3.400 -0.398 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.213 4.414 -0.474 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.297 3.734 -1.248 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.774 3.458 0.854 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.325 0.404 -1.258 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 6.058 0.824 -0.051 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 5.826 -0.052 1.110 0.00 0.00 +0.088 C ATOM 36 C LIG 1 6.526 -1.408 1.007 0.00 0.00 +0.058 C ATOM 37 C LIG 1 8.024 -1.240 0.748 0.00 0.00 +0.137 C ATOM 38 F LIG 1 8.525 -2.477 0.422 0.00 0.00 -0.239 F ATOM 39 C LIG 1 8.259 -0.321 -0.453 0.00 0.00 +0.058 C ATOM 40 C LIG 1 7.494 0.995 -0.316 0.00 0.00 +0.088 C BRANCH 37 41 ATOM 41 C LIG 1 8.804 -0.771 1.988 0.00 0.00 +0.196 C BRANCH 41 42 ATOM 42 O LIG 1 8.590 -1.649 3.089 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 8.826 -2.542 2.781 0.00 0.00 +0.210 HD ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9