REMARK Name = BDB022599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.212 -0.803 -0.138 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.559 0.291 -0.595 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.891 0.107 -0.972 0.00 0.00 +0.033 A ATOM 4 C LIG 1 2.493 -1.162 -0.904 0.00 0.00 -0.013 A ATOM 5 C LIG 1 1.717 -2.240 -0.446 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.383 -2.065 -0.069 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -3.201 -3.442 0.397 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -3.662 -2.013 0.074 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -4.224 -1.415 1.311 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -5.502 -0.753 1.035 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -3.288 -0.483 1.996 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -3.507 -0.577 3.509 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -1.792 -0.742 1.681 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -1.556 -0.572 0.236 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.555 -1.199 -0.655 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.902 -1.357 -1.290 0.00 0.00 +0.018 A ATOM 17 C LIG 1 4.399 -0.919 -2.527 0.00 0.00 +0.131 A ATOM 18 F LIG 1 3.585 -0.323 -3.412 0.00 0.00 -0.205 F ATOM 19 C LIG 1 5.735 -1.095 -2.887 0.00 0.00 +0.040 A ATOM 20 C LIG 1 6.615 -1.730 -2.011 0.00 0.00 +0.016 A ATOM 21 C LIG 1 6.150 -2.195 -0.776 0.00 0.00 +0.037 A ATOM 22 C LIG 1 4.805 -1.996 -0.419 0.00 0.00 +0.024 A BRANCH 21 23 ATOM 23 C LIG 1 7.039 -2.883 0.199 0.00 0.00 +0.242 C ATOM 24 O LIG 1 6.743 -2.978 1.383 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 8.188 -3.449 -0.279 0.00 0.00 -0.325 N ATOM 26 H LIG 1 8.709 -4.010 0.385 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 8.334 -3.642 -1.258 0.00 0.00 +0.145 HD ENDBRANCH 21 23 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -0.117 1.530 -0.631 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -1.080 1.434 -0.314 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.357 2.748 -1.044 0.00 0.00 +0.250 C ATOM 31 O LIG 1 1.470 3.012 -1.480 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -0.683 3.816 -0.981 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -1.288 4.305 0.253 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -2.218 5.280 0.188 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -2.625 5.855 -1.119 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -3.483 6.724 -1.188 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -1.978 5.349 -2.218 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -2.238 5.755 -3.111 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -1.028 4.360 -2.160 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -0.832 3.740 1.562 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -1.288 2.473 1.736 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.299 4.455 2.620 0.00 0.00 -0.166 F ATOM 43 F LIG 1 0.516 3.711 1.682 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6