REMARK Name = BDB040049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.059 0.969 -1.022 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.304 0.263 -0.079 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.610 -0.637 0.681 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.054 0.821 -0.114 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.162 0.446 0.624 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.362 1.140 0.411 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.403 2.185 -0.542 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.264 2.555 -1.286 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.089 1.847 -1.050 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.261 1.999 -1.675 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.537 -0.524 -1.044 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -3.171 -0.280 -0.758 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -2.428 0.757 -1.343 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -3.084 1.583 -2.263 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.431 1.382 -2.568 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.142 0.347 -1.965 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.335 -1.733 -0.327 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -6.444 -2.475 -1.114 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -5.828 -3.763 -0.870 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.629 -3.115 -0.388 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.735 -1.347 1.105 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.076 -2.477 1.797 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -7.098 -0.444 3.709 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -7.440 0.008 2.387 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.859 -0.369 1.202 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -7.479 0.261 0.222 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -8.457 1.056 0.767 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -8.422 0.893 2.068 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 2.307 3.667 -2.300 0.00 0.00 +0.418 C ATOM 30 F LIG 1 1.391 4.639 -2.034 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.028 3.228 -3.557 0.00 0.00 -0.166 F ATOM 32 F LIG 1 3.512 4.294 -2.376 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 4.606 0.754 1.187 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 5.122 -0.547 0.757 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 6.375 -0.876 1.490 0.00 0.00 +0.121 C ATOM 36 C LIG 1 6.941 -1.456 0.138 0.00 0.00 +0.094 C ATOM 37 C LIG 1 5.930 -0.421 -0.487 0.00 0.00 +0.121 C BRANCH 36 38 ATOM 38 C LIG 1 8.410 -1.244 -0.204 0.00 0.00 +0.023 C ATOM 39 C LIG 1 9.529 -1.556 0.753 0.00 0.00 +0.007 C ATOM 40 C LIG 1 9.299 -0.141 0.298 0.00 0.00 +0.007 C ENDBRANCH 36 38 BRANCH 36 41 ATOM 41 O LIG 1 6.556 -2.845 -0.089 0.00 0.00 -0.386 OA ATOM 42 H LIG 1 5.602 -2.845 0.117 0.00 0.00 +0.210 HD ENDBRANCH 36 41 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9