REMARK Name = BDB040068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.276 -1.074 0.712 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.571 -1.953 -0.145 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.220 -1.735 -0.483 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.407 -0.625 0.075 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.813 -0.140 -0.077 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.856 1.059 0.751 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.620 1.302 1.358 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.254 2.189 2.107 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.288 0.233 0.921 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.615 0.038 1.253 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.054 1.803 0.941 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.215 1.491 0.201 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.464 2.133 0.378 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.472 3.165 1.341 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.335 3.520 2.066 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.136 2.842 1.866 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.834 1.768 -0.457 0.00 0.00 +0.080 C ATOM 18 C LIG 1 7.511 3.002 -1.122 0.00 0.00 +0.177 C ATOM 19 O LIG 1 8.579 2.998 -0.146 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 8.149 1.715 0.363 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.710 0.592 -1.441 0.00 0.00 +0.248 C ATOM 22 F LIG 1 7.777 0.631 -2.299 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 6.635 -0.760 -0.800 0.00 0.00 +0.168 A ATOM 24 N LIG 1 7.568 -1.762 -0.923 0.00 0.00 -0.318 N ATOM 25 C LIG 1 8.797 -1.755 -1.672 0.00 0.00 +0.151 C ATOM 26 C LIG 1 7.090 -2.817 -0.207 0.00 0.00 +0.224 A ATOM 27 N LIG 1 5.932 -2.503 0.318 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 5.643 -1.218 -0.059 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 0.521 -2.687 -1.385 0.00 0.00 +0.418 C ATOM 30 F LIG 1 1.350 -2.049 -2.257 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.307 -3.448 -2.154 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.299 -3.559 -0.692 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -3.729 -1.338 1.059 0.00 0.00 +0.120 C BRANCH 33 39 ATOM 34 C LIG 1 -8.085 -1.949 -2.840 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -8.049 -1.923 -1.332 0.00 0.00 +0.213 C ATOM 36 N LIG 1 -6.930 -1.354 -0.735 0.00 0.00 -0.299 N ATOM 37 C LIG 1 -6.817 -1.457 0.721 0.00 0.00 +0.127 C ATOM 38 C LIG 1 -5.947 -0.334 1.350 0.00 0.00 +0.077 C ATOM 39 N LIG 1 -4.613 -0.221 0.688 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 -4.772 -0.080 -0.774 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -5.668 -1.136 -1.447 0.00 0.00 +0.123 C ATOM 42 O LIG 1 -8.989 -2.382 -0.684 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 43 C LIG 1 -6.675 1.053 1.379 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -7.995 1.001 2.160 0.00 0.00 +0.009 C ATOM 45 C LIG 1 -5.786 2.141 2.003 0.00 0.00 +0.009 C ENDBRANCH 38 43 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 8