REMARK Name = BDB026969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.749 -0.140 -0.566 0.00 0.00 +0.186 C ATOM 2 O LIG 1 0.679 0.395 -1.678 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -4.643 0.193 -0.280 0.00 0.00 -0.014 A ATOM 4 C LIG 1 -4.052 -0.469 0.813 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.657 -0.611 0.844 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.823 -0.127 -0.162 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.469 -0.448 0.199 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -0.539 -1.114 1.411 0.00 0.00 +0.095 A ATOM 9 C LIG 1 -2.421 0.533 -1.254 0.00 0.00 +0.011 A ATOM 10 N LIG 1 -1.853 -1.207 1.785 0.00 0.00 -0.360 N ATOM 11 H LIG 1 -2.191 -1.654 2.627 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 -3.815 0.685 -1.299 0.00 0.00 +0.009 A BRANCH 3 17 ATOM 13 C LIG 1 -10.359 0.704 -0.511 0.00 0.00 +0.065 C ATOM 14 C LIG 1 -8.865 0.603 -0.458 0.00 0.00 +0.038 A ATOM 15 N LIG 1 -8.332 -0.624 -0.259 0.00 0.00 -0.260 NA ATOM 16 C LIG 1 -6.979 -0.712 -0.215 0.00 0.00 +0.119 A ATOM 17 C LIG 1 -6.102 0.364 -0.350 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.692 1.616 -0.554 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -8.081 1.741 -0.609 0.00 0.00 +0.023 A ENDBRANCH 3 17 ENDBRANCH 1 7 BRANCH 1 20 ATOM 20 C LIG 1 2.129 -0.507 0.047 0.00 0.00 +0.156 C BRANCH 20 21 ATOM 21 C LIG 1 2.454 -1.987 -0.109 0.00 0.00 -0.023 A ATOM 22 C LIG 1 2.147 -2.698 -1.281 0.00 0.00 +0.005 A ATOM 23 C LIG 1 2.468 -4.052 -1.396 0.00 0.00 +0.000 A ATOM 24 C LIG 1 3.112 -4.710 -0.351 0.00 0.00 +0.000 A ATOM 25 C LIG 1 3.446 -4.014 0.808 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.125 -2.660 0.927 0.00 0.00 +0.005 A ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 N LIG 1 3.220 0.289 -0.570 0.00 0.00 -0.303 NA ATOM 28 H LIG 1 3.084 0.252 -1.584 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 3.206 1.691 -0.137 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 C LIG 1 4.403 2.472 -0.707 0.00 0.00 +0.050 C BRANCH 30 31 ATOM 31 C LIG 1 5.703 2.190 0.011 0.00 0.00 -0.046 A ATOM 32 C LIG 1 6.431 1.024 -0.263 0.00 0.00 +0.005 A ATOM 33 C LIG 1 7.626 0.757 0.408 0.00 0.00 +0.020 A ATOM 34 C LIG 1 8.100 1.657 1.359 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 9.571 1.329 2.190 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 7.388 2.820 1.645 0.00 0.00 +0.020 A ATOM 37 C LIG 1 6.192 3.085 0.975 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 20 27 ENDBRANCH 1 20 TORSDOF 8