REMARK Name = BDB052183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.232 0.304 -2.302 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -0.032 -0.066 -2.928 0.00 0.00 +0.050 A ATOM 3 C LIG 1 1.178 0.556 -2.601 0.00 0.00 +0.121 A ATOM 4 C LIG 1 1.186 1.570 -1.644 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.003 1.952 -1.018 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.204 1.322 -1.341 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.520 -0.408 -2.632 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 -3.768 -1.278 -0.641 0.00 0.00 +0.409 C ATOM 9 N LIG 1 -2.863 -1.457 -1.677 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -4.020 -2.154 0.182 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 -4.353 -0.015 -0.654 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 -7.837 1.393 3.613 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -6.905 1.039 2.493 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -7.380 0.964 1.175 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -6.524 0.600 0.135 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -5.198 0.288 0.420 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -4.704 0.363 1.721 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -5.564 0.726 2.758 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 -2.082 -2.694 -1.686 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 -0.879 -2.723 -0.748 0.00 0.00 +0.322 C ATOM 21 O LIG 1 -0.017 -3.591 -0.747 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -0.829 -1.723 0.153 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -0.013 -1.890 0.667 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 2.262 0.068 -3.277 0.00 0.00 -0.486 OA BRANCH 24 25 ATOM 25 C LIG 1 3.554 0.611 -2.974 0.00 0.00 +0.288 C BRANCH 25 26 ATOM 26 C LIG 1 4.131 0.116 -1.692 0.00 0.00 +0.120 A ATOM 27 C LIG 1 4.105 -1.153 -1.150 0.00 0.00 +0.129 A ATOM 28 C LIG 1 3.538 -2.446 -1.568 0.00 0.00 +0.088 C ATOM 29 O LIG 1 4.757 -1.111 0.049 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 5.155 0.194 0.178 0.00 0.00 +0.228 A ATOM 31 N LIG 1 4.805 0.964 -0.836 0.00 0.00 -0.210 NA BRANCH 30 32 ATOM 32 C LIG 1 5.890 0.544 1.390 0.00 0.00 +0.038 A ATOM 33 C LIG 1 6.175 -0.405 2.384 0.00 0.00 +0.033 A ATOM 34 C LIG 1 6.878 -0.032 3.530 0.00 0.00 +0.042 A ATOM 35 CL LIG 1 7.218 -1.208 4.741 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 7.306 1.282 3.706 0.00 0.00 +0.020 A ATOM 37 C LIG 1 7.030 2.234 2.727 0.00 0.00 +0.002 A ATOM 38 C LIG 1 6.327 1.865 1.578 0.00 0.00 +0.013 A ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 11