REMARK Name = BDB042865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.943 1.177 -1.634 0.00 0.00 +0.280 A ATOM 2 C LIG 1 3.036 1.970 -0.914 0.00 0.00 +0.187 A ATOM 3 N LIG 1 3.330 3.257 -0.622 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 4.523 3.694 -1.057 0.00 0.00 +0.247 A ATOM 5 N LIG 1 5.407 2.985 -1.784 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 5.104 1.702 -2.090 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.770 1.477 -0.543 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.733 1.875 -1.510 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.510 2.058 -0.654 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.750 2.716 -1.298 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -2.589 1.733 -0.558 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -1.422 0.810 -0.530 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.032 2.625 0.652 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.346 1.860 0.820 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.692 1.208 -1.394 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -4.730 2.330 -1.736 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -5.919 1.801 -2.545 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -5.236 3.160 -0.550 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -4.291 -0.090 -0.773 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 C LIG 1 -4.932 0.055 0.619 0.00 0.00 +0.023 C BRANCH 20 21 ATOM 21 C LIG 1 -5.107 -1.237 1.503 0.00 0.00 +0.016 C ATOM 22 C LIG 1 -5.350 -0.700 2.943 0.00 0.00 +0.027 C ATOM 23 C LIG 1 -3.792 -2.048 1.529 0.00 0.00 +0.027 C BRANCH 21 24 ATOM 24 N LIG 1 -6.300 -2.067 1.157 0.00 0.00 -0.303 NA ATOM 25 C LIG 1 -6.369 -3.363 1.843 0.00 0.00 +0.105 C ATOM 26 C LIG 1 -6.543 -2.273 -0.265 0.00 0.00 +0.105 C ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 3.729 -0.126 -2.025 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 3.687 -1.276 0.152 0.00 0.00 +0.082 A ATOM 29 C LIG 1 3.171 -1.001 -1.123 0.00 0.00 +0.143 A ATOM 30 C LIG 1 2.051 -1.708 -1.579 0.00 0.00 +0.050 A ATOM 31 C LIG 1 1.412 -2.627 -0.744 0.00 0.00 +0.042 A ATOM 32 C LIG 1 1.906 -2.848 0.537 0.00 0.00 +0.124 A ATOM 33 F LIG 1 1.285 -3.724 1.337 0.00 0.00 -0.205 F ATOM 34 C LIG 1 3.036 -2.186 0.995 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 6.151 -1.032 0.250 0.00 0.00 -0.295 N ATOM 36 C LIG 1 4.891 -0.623 0.696 0.00 0.00 +0.250 C ATOM 37 O LIG 1 4.696 0.226 1.562 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 7.363 -0.440 0.854 0.00 0.00 +0.070 C ATOM 39 C LIG 1 7.498 1.051 0.548 0.00 0.00 +0.028 C ATOM 40 C LIG 1 7.472 -0.716 2.356 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 6.644 -3.450 0.013 0.00 0.00 +0.024 C ATOM 42 C LIG 1 6.364 -2.134 -0.696 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 12