REMARK Name = BDB040098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.254 -1.299 0.603 0.00 0.00 -0.032 A ATOM 2 C LIG 1 4.449 -0.956 1.964 0.00 0.00 +0.017 A ATOM 3 C LIG 1 3.427 -0.372 2.737 0.00 0.00 +0.061 A ATOM 4 C LIG 1 2.208 -0.139 2.108 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.952 0.461 2.652 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.038 0.432 1.518 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.654 -0.110 0.384 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.240 -0.288 -0.746 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.023 -0.472 0.772 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.016 -1.045 -0.002 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.300 0.907 1.610 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.190 0.829 0.527 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -3.524 1.299 0.581 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -3.944 1.851 1.804 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.086 1.938 2.898 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.776 1.471 2.800 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.519 1.184 -0.686 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -3.908 1.408 -2.103 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -5.027 2.270 -2.464 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.293 2.480 -1.054 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.437 -0.037 -0.501 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.433 0.326 0.368 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.006 -0.668 -1.727 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -7.261 -0.474 -2.243 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -8.324 0.350 -1.737 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.337 -1.255 -3.357 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -6.215 -1.913 -3.511 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -5.380 -1.552 -2.484 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 3.639 -0.004 4.180 0.00 0.00 +0.418 C ATOM 30 F LIG 1 3.500 1.333 4.395 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.730 -0.603 5.000 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.863 -0.341 4.666 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.384 -1.916 -0.191 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 6.436 -0.931 -0.420 0.00 0.00 -0.310 NA ATOM 35 H LIG 1 6.056 -0.154 -0.961 0.00 0.00 +0.122 HD BRANCH 34 37 ATOM 36 C LIG 1 7.351 -1.751 -2.587 0.00 0.00 +0.023 C ATOM 37 C LIG 1 7.609 -1.489 -1.102 0.00 0.00 +0.048 C ATOM 38 C LIG 1 8.758 -0.491 -0.944 0.00 0.00 +0.023 C ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 8