REMARK Name = BDB056090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.610 -0.506 -0.144 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.137 0.871 0.312 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.861 1.659 -0.756 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -4.156 1.945 -0.318 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.059 2.662 -1.072 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.626 3.105 -2.322 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.328 2.828 -2.784 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.703 4.007 -3.318 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.363 1.401 0.940 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -5.219 1.461 1.473 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.431 2.096 -1.998 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -3.237 0.730 1.397 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -3.151 0.131 2.458 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.850 1.536 0.841 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.050 0.355 1.435 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.690 -0.916 0.942 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.268 -1.265 1.719 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.035 2.760 1.721 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.975 4.037 1.137 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.749 4.141 -0.183 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.153 5.194 1.896 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.085 6.748 1.156 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.397 5.099 3.263 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.466 3.842 3.863 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.288 2.683 3.100 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.425 0.410 0.984 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.902 -0.802 0.529 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.184 -1.524 0.482 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.109 1.426 1.052 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.262 -0.999 0.028 0.00 0.00 +0.076 C ATOM 31 C LIG 1 3.471 -2.312 -0.757 0.00 0.00 +0.042 C ATOM 32 C LIG 1 4.843 -2.443 -0.049 0.00 0.00 +0.080 C ATOM 33 C LIG 1 4.253 -1.553 1.074 0.00 0.00 +0.042 C BRANCH 32 34 ATOM 34 N LIG 1 6.023 -1.895 -0.798 0.00 0.00 -0.192 NA ATOM 35 H LIG 1 6.132 -2.280 -1.740 0.00 0.00 +0.148 HD BRANCH 34 36 ATOM 36 S LIG 1 7.564 -1.750 -0.115 0.00 0.00 +0.027 S ATOM 37 O LIG 1 8.474 -2.293 -1.099 0.00 0.00 -0.158 OA ATOM 38 O LIG 1 7.510 -2.253 1.238 0.00 0.00 -0.158 OA ATOM 39 C LIG 1 7.753 0.019 -0.076 0.00 0.00 +0.214 C ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 40 ATOM 40 C LIG 1 -2.693 -1.563 -0.449 0.00 0.00 +0.026 C BRANCH 40 42 ATOM 41 C LIG 1 -3.510 -3.710 -1.444 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.240 -2.896 -1.116 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -1.482 -2.637 -2.429 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -1.360 -3.747 -0.187 0.00 0.00 +0.010 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 7