REMARK Name = BDB011287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.808 -0.377 0.554 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.902 0.456 -0.107 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.336 0.161 0.385 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.726 0.630 0.166 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.436 -0.256 1.138 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.550 -1.063 1.894 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.769 -1.806 2.834 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.245 -0.790 1.355 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.095 -1.143 1.481 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.839 -0.165 1.361 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.653 -1.289 1.626 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.169 -2.715 1.589 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.026 -1.103 1.893 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.607 0.161 1.845 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.817 1.256 1.529 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.522 2.824 1.450 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.452 1.099 1.287 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.218 0.454 -1.259 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.224 -0.805 -1.886 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.679 -0.947 -3.199 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.135 0.167 -3.897 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.695 -0.006 -5.515 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.142 1.422 -3.294 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.686 1.566 -1.981 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 4.163 0.291 1.125 0.00 0.00 +0.129 A ATOM 26 C LIG 1 3.254 -0.431 0.321 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.735 -1.279 -0.686 0.00 0.00 +0.028 A ATOM 28 C LIG 1 5.108 -1.393 -0.909 0.00 0.00 +0.060 A ATOM 29 C LIG 1 6.011 -0.654 -0.139 0.00 0.00 +0.018 A ATOM 30 C LIG 1 5.537 0.181 0.878 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 31 C LIG 1 4.498 1.726 3.007 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.614 1.090 2.095 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 5.575 -2.277 -1.996 0.00 0.00 +0.337 C ATOM 34 O LIG 1 5.050 -2.316 -3.094 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 6.617 -3.051 -1.629 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 6.815 -3.038 -0.673 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 37 ATOM 37 C LIG 1 1.158 1.469 -1.130 0.00 0.00 +0.081 C ATOM 38 C LIG 1 1.486 0.860 -2.492 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.178 2.531 -0.720 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7