REMARK Name = BDB017879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.794 -1.409 -2.308 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.927 -0.346 -1.391 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.836 0.004 -0.617 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.727 1.052 0.404 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.436 1.012 0.895 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.370 -0.022 0.257 0.00 0.00 +0.192 C ATOM 7 O LIG 1 2.638 1.784 0.739 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.611 -0.648 -0.709 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.448 -1.692 -1.604 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.540 -2.064 -2.401 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.585 0.555 -0.488 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.893 0.102 -0.223 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.994 0.640 -0.897 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.805 1.637 -1.849 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.162 2.306 -2.668 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.525 2.096 -2.141 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.424 1.556 -1.469 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 3.910 -3.192 -3.805 0.00 0.00 +0.046 C ATOM 19 C LIG 1 3.987 -1.791 -3.185 0.00 0.00 +0.085 C ATOM 20 C LIG 1 4.184 -0.751 -4.293 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 5.171 -1.785 -2.376 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 4.960 -2.257 -1.552 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -0.819 -0.958 1.246 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 0.171 -1.652 2.001 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 -0.501 -2.516 3.060 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -1.472 -3.544 2.504 0.00 0.00 +0.165 C ATOM 27 O LIG 1 -2.350 -3.894 3.586 0.00 0.00 -0.379 OA ATOM 28 C LIG 1 -2.231 -2.893 4.607 0.00 0.00 +0.160 C ATOM 29 C LIG 1 -1.398 -1.768 4.027 0.00 0.00 +0.036 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 30 ATOM 30 C LIG 1 -0.047 1.860 1.969 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 C LIG 1 -0.715 3.123 1.482 0.00 0.00 -0.030 A ATOM 32 C LIG 1 0.039 4.136 0.869 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -0.582 5.292 0.389 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -1.960 5.442 0.521 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -2.727 6.859 -0.081 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -2.722 4.451 1.136 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -2.100 3.297 1.619 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8