REMARK Name = BDB020682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.445 -0.168 0.907 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.158 -0.525 1.528 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.135 -1.841 2.265 0.00 0.00 +0.046 C ATOM 4 C LIG 1 0.889 0.345 1.419 0.00 0.00 +0.044 A ATOM 5 N LIG 1 0.663 1.580 0.745 0.00 0.00 -0.317 N ATOM 6 C LIG 1 -0.569 1.934 0.185 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -0.475 3.192 -0.373 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.842 3.621 -0.165 0.00 0.00 +0.036 A ATOM 9 BR LIG 1 1.522 5.267 -0.740 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 1.522 2.639 0.507 0.00 0.00 +0.107 A ATOM 11 C LIG 1 -1.634 1.002 0.266 0.00 0.00 +0.039 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 -3.693 -0.625 1.602 0.00 0.00 -0.307 N ATOM 13 H LIG 1 -3.663 0.300 2.018 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -2.611 -1.101 0.908 0.00 0.00 +0.245 C ATOM 15 O LIG 1 -2.563 -2.192 0.353 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 -4.958 -1.321 1.649 0.00 0.00 +0.145 C BRANCH 16 23 ATOM 17 C LIG 1 -8.718 1.401 -1.855 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -7.737 0.630 -1.028 0.00 0.00 +0.016 A ATOM 19 N LIG 1 -7.362 1.179 0.173 0.00 0.00 -0.326 N ATOM 20 H LIG 1 -7.738 2.074 0.463 0.00 0.00 +0.169 HD ATOM 21 C LIG 1 -6.466 0.609 1.040 0.00 0.00 +0.254 A ATOM 22 O LIG 1 -6.145 1.168 2.086 0.00 0.00 -0.268 OA ATOM 23 C LIG 1 -5.888 -0.717 0.639 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -6.263 -1.251 -0.545 0.00 0.00 -0.039 A ATOM 25 C LIG 1 -5.771 -2.555 -1.111 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -7.213 -0.547 -1.397 0.00 0.00 +0.024 A ENDBRANCH 16 23 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 4 27 ATOM 27 C LIG 1 2.285 0.045 1.991 0.00 0.00 +0.101 C ATOM 28 C LIG 1 2.485 0.886 3.268 0.00 0.00 +0.031 C BRANCH 27 29 ATOM 29 N LIG 1 3.376 0.174 0.998 0.00 0.00 -0.292 NA ATOM 30 C LIG 1 4.727 -0.010 1.543 0.00 0.00 +0.100 C ATOM 31 C LIG 1 5.849 0.216 0.491 0.00 0.00 +0.100 C ATOM 32 N LIG 1 5.454 0.004 -0.917 0.00 0.00 -0.300 NA ATOM 33 C LIG 1 4.448 -1.062 -0.987 0.00 0.00 +0.100 C ATOM 34 C LIG 1 3.174 -0.725 -0.164 0.00 0.00 +0.100 C BRANCH 32 35 ATOM 35 C LIG 1 6.631 -0.233 -1.764 0.00 0.00 +0.093 C BRANCH 35 36 ATOM 36 C LIG 1 6.324 -0.034 -3.247 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 7.579 -0.199 -4.068 0.00 0.00 +0.391 C ATOM 38 F LIG 1 8.524 0.699 -3.721 0.00 0.00 -0.171 F ATOM 39 F LIG 1 8.105 -1.435 -3.914 0.00 0.00 -0.171 F ATOM 40 F LIG 1 7.315 -0.031 -5.383 0.00 0.00 -0.171 F ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 8