REMARK Name = BDB023582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.384 -0.468 -2.159 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.166 0.725 -1.433 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.989 0.865 -0.717 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.552 1.978 0.130 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.718 1.671 0.598 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.127 0.321 0.203 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.239 2.946 0.385 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.017 -0.122 -0.669 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.215 -1.295 -1.360 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.689 -2.280 -1.308 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.385 -1.472 -2.105 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.436 0.322 -0.606 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.673 1.288 -1.607 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.864 1.294 -2.338 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.832 0.326 -2.093 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.304 0.343 -2.979 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.614 -0.655 -1.131 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.423 -0.661 -0.398 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.691 -0.654 -2.936 0.00 0.00 +0.116 C ATOM 20 C LIG 1 3.652 -1.698 -4.059 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 7.524 -0.576 0.338 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.381 -0.967 -0.449 0.00 0.00 -0.274 N ATOM 23 N LIG 1 5.838 -2.184 -0.271 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 4.826 -2.205 -1.141 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.704 -1.001 -1.881 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.745 -0.226 -1.398 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.019 0.586 -3.578 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 3.206 0.918 -3.993 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.294 -0.488 1.373 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.138 -0.758 2.170 0.00 0.00 +0.185 C BRANCH 30 31 ATOM 31 C LIG 1 -0.463 -1.774 3.250 0.00 0.00 +0.081 C ATOM 32 C LIG 1 -1.146 -3.068 2.837 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -1.903 -2.060 3.652 0.00 0.00 +0.025 C BRANCH 31 34 ATOM 34 C LIG 1 0.542 -1.859 4.283 0.00 0.00 +0.072 C ATOM 35 N LIG 1 1.345 -1.916 5.117 0.00 0.00 -0.196 NA ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -1.358 2.496 1.618 0.00 0.00 +0.168 C BRANCH 36 37 ATOM 37 C LIG 1 -2.857 2.507 1.631 0.00 0.00 +0.080 A ATOM 38 N LIG 1 -3.513 3.397 0.780 0.00 0.00 -0.141 N ATOM 39 O LIG 1 -2.874 4.199 0.029 0.00 0.00 -0.164 OA ATOM 40 C LIG 1 -4.896 3.398 0.746 0.00 0.00 +0.153 A ATOM 41 C LIG 1 -5.635 2.536 1.543 0.00 0.00 +0.061 A ATOM 42 CL LIG 1 -7.350 2.554 1.460 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -4.991 1.661 2.406 0.00 0.00 +0.023 A ATOM 44 C LIG 1 -3.601 1.645 2.455 0.00 0.00 +0.028 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10