REMARK Name = BDB017853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.737 0.327 1.937 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.269 0.994 0.790 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.186 0.461 0.113 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.531 0.951 -1.100 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.605 0.169 -1.326 0.00 0.00 -0.255 N ATOM 6 C LIG 1 -0.566 -1.023 -0.464 0.00 0.00 +0.192 C ATOM 7 O LIG 1 0.986 1.861 -1.768 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.548 -0.705 0.509 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.992 -1.388 1.630 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.081 -0.865 2.339 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.198 -2.320 -1.220 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.843 -3.536 -0.917 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.501 -4.721 -1.576 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.500 -4.712 -2.542 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 0.921 -6.169 -3.353 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.166 -3.530 -2.851 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.825 -2.345 -2.192 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 3.929 0.877 2.722 0.00 0.00 +0.111 C ATOM 19 C LIG 1 3.622 2.274 3.281 0.00 0.00 +0.049 C BRANCH 18 20 ATOM 20 O LIG 1 4.199 0.040 3.861 0.00 0.00 -0.382 OA ATOM 21 H LIG 1 5.102 0.290 4.144 0.00 0.00 +0.211 HD ENDBRANCH 18 20 BRANCH 18 22 ATOM 22 C LIG 1 5.210 0.885 1.851 0.00 0.00 +0.198 C BRANCH 22 24 ATOM 23 C LIG 1 7.538 1.283 1.918 0.00 0.00 +0.194 C ATOM 24 O LIG 1 6.331 1.258 2.671 0.00 0.00 -0.380 OA ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 5 25 ATOM 25 C LIG 1 -1.348 0.265 -2.594 0.00 0.00 +0.107 C ATOM 26 C LIG 1 -2.549 -0.680 -2.750 0.00 0.00 +0.033 C BRANCH 25 27 ATOM 27 C LIG 1 -1.831 1.694 -2.862 0.00 0.00 -0.027 A ATOM 28 C LIG 1 -2.835 2.296 -2.086 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -3.261 3.600 -2.352 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -2.686 4.317 -3.397 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 -3.211 5.922 -3.725 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -1.688 3.742 -4.178 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -1.263 2.438 -3.912 0.00 0.00 +0.007 A ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 6 34 ATOM 34 O LIG 1 -1.833 -1.192 0.176 0.00 0.00 -0.347 OA BRANCH 34 35 ATOM 35 C LIG 1 -2.242 -0.170 1.079 0.00 0.00 +0.172 C BRANCH 35 36 ATOM 36 C LIG 1 -3.553 -0.592 1.712 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -3.833 -0.113 3.126 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -3.489 -1.556 2.883 0.00 0.00 +0.012 C BRANCH 36 39 ATOM 39 C LIG 1 -4.693 -0.721 0.726 0.00 0.00 +0.165 C BRANCH 39 40 ATOM 40 O LIG 1 -5.929 -0.970 1.387 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 -6.598 -1.088 0.694 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 12