REMARK Name = BDB005176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.865 -0.950 -0.358 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.427 0.534 -0.572 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.420 1.483 0.086 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.964 2.329 -0.884 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.894 3.305 -0.593 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -4.287 3.421 0.737 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -3.758 2.580 1.725 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -4.158 2.711 2.998 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -5.190 4.354 1.070 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -2.424 2.037 -2.123 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.628 2.520 -2.987 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.819 1.597 1.410 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.485 1.016 -2.048 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.824 0.617 -2.992 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.050 0.596 -0.076 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.164 -0.653 0.803 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.621 -1.633 0.019 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.776 -2.470 0.584 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.493 1.927 0.515 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.784 2.989 -0.363 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.179 4.234 0.127 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 1.511 5.517 -0.969 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.304 4.444 1.496 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.031 3.401 2.378 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.630 2.153 1.893 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.558 -1.257 1.085 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.662 -0.496 0.769 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.527 0.368 0.260 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.659 -2.364 1.620 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.038 -0.990 0.958 0.00 0.00 +0.078 C ATOM 31 C LIG 1 5.078 0.125 1.199 0.00 0.00 +0.057 C ATOM 32 C LIG 1 6.030 -0.605 0.211 0.00 0.00 +0.067 C ATOM 33 C LIG 1 7.047 -1.536 0.860 0.00 0.00 +0.041 C ATOM 34 C LIG 1 4.773 -1.319 -0.358 0.00 0.00 +0.057 C BRANCH 32 35 ATOM 35 O LIG 1 6.700 0.262 -0.730 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 7.337 0.775 -0.202 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 37 ATOM 37 C LIG 1 -2.570 -1.616 -1.557 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -2.471 -4.079 -0.790 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.356 -2.940 -1.317 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -4.525 -2.715 -0.341 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.943 -3.383 -2.676 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6