REMARK Name = BDB017847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.647 -0.835 -3.293 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.180 -0.008 -2.287 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.429 0.213 -1.147 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.761 1.017 0.036 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.694 0.922 0.909 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.378 0.084 0.387 0.00 0.00 +0.192 C ATOM 7 O LIG 1 2.803 1.624 0.189 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.171 -0.352 -0.953 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -0.381 -1.169 -1.925 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.361 -1.404 -3.091 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.700 0.850 0.222 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.764 2.020 -0.565 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.958 2.733 -0.707 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.110 2.285 -0.070 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.578 3.165 -0.236 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -4.081 1.128 0.702 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.886 0.416 0.847 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 2.678 -2.613 -4.766 0.00 0.00 +0.046 C ATOM 19 C LIG 1 2.424 -1.111 -4.581 0.00 0.00 +0.085 C ATOM 20 C LIG 1 1.688 -0.530 -5.794 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 3.705 -0.476 -4.516 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 4.167 -0.646 -5.354 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -0.582 -1.036 1.261 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 0.528 -1.900 1.508 0.00 0.00 +0.177 C BRANCH 24 25 ATOM 25 C LIG 1 0.129 -2.982 2.512 0.00 0.00 +0.064 C ATOM 26 C LIG 1 -1.202 -3.706 2.215 0.00 0.00 +0.173 C ATOM 27 O LIG 1 -1.598 -3.570 3.609 0.00 0.00 -0.378 OA ATOM 28 C LIG 1 -0.616 -2.503 3.777 0.00 0.00 +0.173 C BRANCH 25 29 ATOM 29 C LIG 1 1.299 -3.937 2.772 0.00 0.00 +0.169 C BRANCH 29 30 ATOM 30 O LIG 1 1.076 -4.806 3.879 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 0.131 -5.045 3.917 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 32 ATOM 32 C LIG 1 0.663 1.548 2.218 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 C LIG 1 0.012 2.911 2.217 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -1.225 3.112 2.848 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.841 4.365 2.817 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -1.221 5.426 2.163 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -1.986 6.966 2.118 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 0.014 5.248 1.544 0.00 0.00 +0.020 A ATOM 39 C LIG 1 0.629 3.994 1.572 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10