REMARK Name = BDB012069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.837 -1.131 -1.010 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -2.151 -1.458 -0.262 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -3.048 -0.240 -0.564 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -4.171 -0.021 0.425 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -5.392 -0.065 -0.250 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -6.604 0.094 0.387 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.570 0.304 1.765 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.351 0.352 2.465 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -8.047 0.512 2.625 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -5.180 -0.272 -1.604 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.900 -0.333 -2.310 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.135 0.189 1.793 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.827 -0.369 -1.899 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.354 -0.511 -3.015 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.013 0.900 -0.619 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -0.881 0.325 -1.377 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.110 0.361 -2.380 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -2.769 -2.823 -0.509 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -3.377 -3.501 0.562 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -3.392 -2.926 1.776 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -3.974 -4.751 0.389 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -4.724 -5.558 1.713 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -3.976 -5.352 -0.867 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -3.385 -4.695 -1.945 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.789 -3.442 -1.768 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.434 -0.545 -0.376 0.00 0.00 -0.281 N ATOM 27 H LIG 1 1.188 0.254 -0.965 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 0.405 -1.431 -0.138 0.00 0.00 +0.235 C ATOM 29 O LIG 1 0.441 -2.401 0.613 0.00 0.00 -0.274 OA BRANCH 26 33 ATOM 30 C LIG 1 5.356 -0.345 1.159 0.00 0.00 +0.063 A ATOM 31 C LIG 1 4.881 0.624 0.263 0.00 0.00 +0.062 A ATOM 32 C LIG 1 3.577 0.541 -0.235 0.00 0.00 +0.142 A ATOM 33 C LIG 1 2.736 -0.522 0.161 0.00 0.00 +0.076 A ATOM 34 C LIG 1 3.216 -1.486 1.048 0.00 0.00 +0.028 A ATOM 35 C LIG 1 4.518 -1.397 1.546 0.00 0.00 +0.017 A BRANCH 30 36 ATOM 36 C LIG 1 6.735 -0.305 1.721 0.00 0.00 +0.339 C ATOM 37 O LIG 1 7.174 -1.147 2.488 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.407 0.779 1.260 0.00 0.00 -0.461 OA BRANCH 38 40 ATOM 39 C LIG 1 9.709 0.150 0.849 0.00 0.00 +0.048 C ATOM 40 C LIG 1 8.754 0.926 1.736 0.00 0.00 +0.229 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 30 36 BRANCH 32 41 ATOM 41 O LIG 1 3.027 1.426 -1.133 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 3.740 2.631 -1.383 0.00 0.00 +0.277 C ENDBRANCH 32 41 ENDBRANCH 26 33 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -2.500 2.220 -1.243 0.00 0.00 +0.032 C BRANCH 43 44 ATOM 44 C LIG 1 -1.662 3.482 -0.938 0.00 0.00 +0.092 C ATOM 45 C LIG 1 -1.869 3.948 0.507 0.00 0.00 +0.016 C BRANCH 44 46 ATOM 46 C LIG 1 -0.175 3.358 -1.241 0.00 0.00 +0.393 C ATOM 47 F LIG 1 0.038 2.910 -2.497 0.00 0.00 -0.170 F ATOM 48 F LIG 1 0.422 4.572 -1.149 0.00 0.00 -0.170 F ATOM 49 F LIG 1 0.459 2.544 -0.376 0.00 0.00 -0.170 F ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 10