REMARK Name = BDB023461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.396 0.181 1.034 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.795 1.107 0.155 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.618 0.752 -0.486 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.134 1.517 -1.476 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.183 0.723 -1.889 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.288 -0.533 -1.121 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.165 2.636 -1.846 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.017 -0.469 -0.303 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.588 -1.398 0.515 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.068 -2.622 0.671 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.777 -1.083 1.181 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.372 -1.719 -2.099 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.235 -2.159 -2.807 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.313 -3.220 -3.716 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.533 -3.848 -3.944 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.631 -5.149 -5.063 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.677 -3.418 -3.280 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.597 -2.358 -2.371 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.706 0.538 1.751 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.771 0.224 0.723 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.103 -1.081 0.392 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 6.054 -0.987 -0.511 0.00 0.00 +0.199 A ATOM 23 N LIG 1 6.361 0.315 -0.775 0.00 0.00 -0.339 N ATOM 24 C LIG 1 7.359 0.772 -1.707 0.00 0.00 +0.150 C ATOM 25 C LIG 1 5.561 1.100 -0.001 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 5.174 0.262 3.849 0.00 0.00 +0.007 C ATOM 27 C LIG 1 3.942 -0.215 3.082 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 3.668 1.942 2.065 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 2.843 2.089 2.558 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.455 -0.368 -0.315 0.00 0.00 -0.347 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.706 -1.312 0.718 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 C LIG 1 -2.515 -0.704 2.098 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -3.469 0.418 2.483 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -2.018 0.730 2.266 0.00 0.00 +0.012 C BRANCH 32 35 ATOM 35 C LIG 1 -2.191 -1.744 3.154 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -1.931 -1.143 4.416 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 -1.785 -1.866 5.047 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 38 ATOM 38 C LIG 1 -2.214 1.212 -2.789 0.00 0.00 +0.146 C BRANCH 38 39 ATOM 39 C LIG 1 -3.394 1.841 -2.081 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -3.252 3.064 -1.410 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -4.331 3.631 -0.727 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -5.568 2.981 -0.709 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -5.722 1.767 -1.384 0.00 0.00 +0.019 A ATOM 44 C LIG 1 -4.642 1.202 -2.068 0.00 0.00 +0.006 A BRANCH 42 45 ATOM 45 C LIG 1 -6.676 3.554 -0.003 0.00 0.00 +0.099 C ATOM 46 N LIG 1 -7.581 4.007 0.565 0.00 0.00 -0.191 NA ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 13