REMARK Name = BDB056562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.166 0.496 -1.205 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.409 -0.653 -0.201 0.00 0.00 +0.070 C ATOM 3 C LIG 1 -1.932 -0.638 0.003 0.00 0.00 +0.115 C ATOM 4 C LIG 1 -2.358 -1.225 1.336 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -3.210 -2.301 1.119 0.00 0.00 +0.057 A ATOM 6 C LIG 1 -3.729 -3.016 2.173 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.352 -2.600 3.449 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -2.493 -1.503 3.590 0.00 0.00 +0.131 A ATOM 9 CL LIG 1 -3.941 -3.427 4.834 0.00 0.00 -0.082 Cl ATOM 10 N LIG 1 -3.417 -2.486 -0.235 0.00 0.00 -0.283 N ATOM 11 H LIG 1 -3.999 -3.194 -0.660 0.00 0.00 +0.155 HD ATOM 12 N LIG 1 -1.983 -0.789 2.550 0.00 0.00 -0.255 NA ATOM 13 C LIG 1 -2.713 -1.547 -0.985 0.00 0.00 +0.232 C ATOM 14 O LIG 1 -2.724 -1.504 -2.205 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.264 0.860 -0.126 0.00 0.00 +0.076 C ATOM 16 N LIG 1 -1.402 1.326 -1.224 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.122 2.301 -1.054 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 0.235 -1.988 -0.542 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.858 -2.734 0.473 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.864 -2.255 1.726 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.477 -3.955 0.203 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 2.252 -4.844 1.457 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.479 -4.463 -1.094 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.859 -3.745 -2.114 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.244 -2.519 -1.841 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.236 0.664 -0.808 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.221 -0.307 -1.107 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.046 1.363 -0.782 0.00 0.00 +0.235 C ATOM 29 O LIG 1 0.903 2.544 -0.470 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.555 0.138 -0.480 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.523 1.101 -0.429 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.808 2.401 -0.010 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.112 2.748 0.353 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.139 1.800 0.298 0.00 0.00 +0.062 A ATOM 35 C LIG 1 5.859 0.491 -0.120 0.00 0.00 +0.062 A BRANCH 30 37 ATOM 36 C LIG 1 5.126 -2.160 -0.786 0.00 0.00 +0.277 C ATOM 37 O LIG 1 4.167 -1.115 -0.900 0.00 0.00 -0.493 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 C LIG 1 7.505 2.223 0.691 0.00 0.00 +0.337 C ATOM 39 O LIG 1 7.830 3.336 1.059 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.405 1.227 0.604 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 9.243 1.649 0.891 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 42 ATOM 42 C LIG 1 -3.757 1.175 -0.357 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -4.225 2.659 -0.276 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -5.769 2.662 -0.328 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.787 3.317 1.042 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.716 3.499 -1.458 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 8