REMARK Name = BDB007427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.288 -0.427 0.340 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.523 -1.346 1.310 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.170 -2.699 1.547 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -1.343 -2.900 2.920 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.905 -4.041 3.453 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -2.325 -5.014 2.551 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -2.193 -4.823 1.170 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -2.625 -5.766 0.322 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -2.881 -6.140 3.019 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -0.922 -1.784 3.618 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -0.990 -1.646 4.617 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.623 -3.659 0.653 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -0.488 -0.782 2.763 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.119 0.324 3.120 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.942 -1.317 0.785 0.00 0.00 +0.066 C ATOM 16 C LIG 1 1.004 -0.052 -0.108 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.319 0.615 -0.034 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.255 1.320 0.717 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.444 -2.575 0.083 0.00 0.00 -0.039 A ATOM 20 C LIG 1 1.095 -2.899 -1.240 0.00 0.00 +0.027 A ATOM 21 C LIG 1 1.568 -4.074 -1.834 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.114 -4.441 -3.453 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 2.391 -4.933 -1.113 0.00 0.00 +0.142 A ATOM 24 F LIG 1 2.856 -6.063 -1.665 0.00 0.00 -0.204 F ATOM 25 C LIG 1 2.744 -4.635 0.197 0.00 0.00 +0.040 A ATOM 26 C LIG 1 2.272 -3.463 0.793 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 2.117 0.908 0.357 0.00 0.00 +0.231 C ATOM 28 N LIG 1 3.395 0.431 0.130 0.00 0.00 -0.314 N ATOM 29 H LIG 1 3.523 -0.377 -0.467 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.891 1.994 0.885 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.564 1.224 0.459 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 4.825 2.304 -0.589 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 6.058 3.147 -0.244 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 O LIG 1 5.889 3.775 1.027 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 5.008 4.191 1.045 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 6.337 4.218 -1.305 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 O LIG 1 6.586 3.626 -2.573 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 6.793 4.352 -3.187 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -2.610 0.151 0.892 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -3.632 0.751 -0.132 0.00 0.00 -0.033 C ATOM 41 C LIG 1 -4.854 1.216 0.687 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -4.105 -0.354 -1.101 0.00 0.00 +0.011 C BRANCH 40 43 ATOM 43 C LIG 1 -3.001 1.929 -0.932 0.00 0.00 +0.009 C BRANCH 43 45 ATOM 44 C LIG 1 -3.230 3.174 -3.117 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -3.949 2.765 -1.826 0.00 0.00 -0.017 C ATOM 46 C LIG 1 -4.434 4.032 -1.114 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 12