REMARK Name = BDB030730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.920 0.640 0.484 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.382 -0.642 0.220 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.001 -0.853 0.261 0.00 0.00 +0.056 A ATOM 4 C LIG 1 0.870 0.210 0.565 0.00 0.00 +0.104 A ATOM 5 C LIG 1 0.332 1.471 0.823 0.00 0.00 +0.151 A ATOM 6 F LIG 1 1.103 2.527 1.114 0.00 0.00 -0.203 F ATOM 7 C LIG 1 -1.046 1.688 0.785 0.00 0.00 +0.065 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -6.079 1.517 3.014 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.463 1.258 1.636 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.936 2.211 0.586 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.714 3.614 0.942 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.300 1.825 -0.710 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.741 2.703 -1.886 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.747 1.740 -0.649 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.330 0.805 0.425 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.912 1.156 1.744 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 N LIG 1 2.268 -0.024 0.604 0.00 0.00 -0.216 N ATOM 18 N LIG 1 2.785 -1.253 0.348 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 4.103 -1.197 0.472 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 4.454 0.091 0.769 0.00 0.00 +0.167 A ATOM 21 C LIG 1 3.300 0.841 0.876 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 5.815 0.565 1.016 0.00 0.00 +0.268 C ATOM 23 N LIG 1 6.890 -0.206 0.555 0.00 0.00 -0.294 N ATOM 24 C LIG 1 8.239 0.222 0.926 0.00 0.00 +0.123 C ATOM 25 C LIG 1 8.890 1.035 -0.211 0.00 0.00 +0.103 C ATOM 26 N LIG 1 8.891 0.353 -1.527 0.00 0.00 -0.302 NA ATOM 27 C LIG 1 9.885 -0.717 -1.580 0.00 0.00 +0.105 C ATOM 28 C LIG 1 7.533 -0.149 -1.839 0.00 0.00 +0.103 C ATOM 29 C LIG 1 6.854 -0.957 -0.706 0.00 0.00 +0.123 C ATOM 30 O LIG 1 5.997 1.608 1.645 0.00 0.00 -0.268 OA ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -2.333 -1.644 -0.070 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.285 -1.285 -0.011 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.120 -2.961 -0.399 0.00 0.00 +0.251 C ATOM 34 O LIG 1 -1.035 -3.510 -0.545 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.334 -3.764 -0.668 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.534 -3.707 0.044 0.00 0.00 +0.057 A ATOM 37 CL LIG 1 -4.765 -2.698 1.427 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 -5.607 -4.518 -0.327 0.00 0.00 +0.061 A ATOM 39 C LIG 1 -5.431 -5.369 -1.399 0.00 0.00 +0.131 A ATOM 40 CL LIG 1 -6.696 -6.397 -1.926 0.00 0.00 -0.062 Cl ATOM 41 N LIG 1 -4.290 -5.471 -2.105 0.00 0.00 -0.243 NA ATOM 42 C LIG 1 -3.264 -4.675 -1.717 0.00 0.00 +0.127 A ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 5