REMARK Name = BDB042126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.059 -0.750 1.888 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -1.173 -0.385 1.129 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -1.075 0.189 -0.216 0.00 0.00 +0.110 C ATOM 4 C LIG 1 -2.324 -0.041 -1.059 0.00 0.00 +0.042 C ATOM 5 C LIG 1 -3.560 0.466 -0.303 0.00 0.00 +0.083 C ATOM 6 C LIG 1 -3.622 0.004 1.164 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -2.471 -0.925 1.533 0.00 0.00 +0.110 C ATOM 8 O LIG 1 -0.102 -1.520 2.844 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 5.766 -0.160 0.452 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.157 1.079 0.608 0.00 0.00 +0.251 C ATOM 11 O LIG 1 5.669 2.177 0.514 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.753 0.822 0.935 0.00 0.00 +0.077 A ATOM 13 C LIG 1 3.581 -0.558 1.049 0.00 0.00 -0.014 A ATOM 14 C LIG 1 2.338 -1.085 1.357 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.266 -0.193 1.532 0.00 0.00 +0.040 A ATOM 16 C LIG 1 1.456 1.200 1.444 0.00 0.00 +0.052 A ATOM 17 C LIG 1 2.715 1.707 1.133 0.00 0.00 +0.137 A ATOM 18 F LIG 1 2.887 3.030 1.035 0.00 0.00 -0.205 F ATOM 19 C LIG 1 4.881 -1.253 0.830 0.00 0.00 +0.144 C BRANCH 9 26 ATOM 20 O LIG 1 11.222 0.576 0.692 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 10.017 0.373 0.575 0.00 0.00 +0.219 C ATOM 22 N LIG 1 9.213 0.232 1.678 0.00 0.00 -0.255 N ATOM 23 H LIG 1 9.668 0.340 2.574 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 7.890 -0.142 1.717 0.00 0.00 +0.240 C ATOM 25 O LIG 1 7.344 -0.386 2.792 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 7.210 -0.355 0.356 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.878 0.500 -0.720 0.00 0.00 +0.041 C ATOM 28 C LIG 1 9.362 0.172 -0.772 0.00 0.00 +0.098 C ENDBRANCH 9 26 ENDBRANCH 1 15 BRANCH 5 29 ATOM 29 N LIG 1 -4.819 0.220 -1.059 0.00 0.00 -0.282 N BRANCH 29 30 ATOM 30 C LIG 1 -5.233 -1.119 -1.259 0.00 0.00 +0.126 A ATOM 31 N LIG 1 -4.561 -2.141 -0.679 0.00 0.00 -0.240 NA ATOM 32 C LIG 1 -4.979 -3.409 -0.898 0.00 0.00 +0.113 A ATOM 33 C LIG 1 -6.056 -3.739 -1.696 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -6.740 -2.705 -2.310 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -6.324 -1.391 -2.093 0.00 0.00 +0.044 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -5.687 1.344 -1.057 0.00 0.00 +0.035 A ATOM 37 C LIG 1 -6.910 1.322 -0.370 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -7.754 2.436 -0.372 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -7.386 3.588 -1.064 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.176 3.627 -1.753 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -5.333 2.514 -1.748 0.00 0.00 +0.023 A ENDBRANCH 29 36 ENDBRANCH 5 29 TORSDOF 5