REMARK Name = BDB047697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.451 -2.728 1.701 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.714 -1.705 2.808 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -0.939 -0.400 2.271 0.00 0.00 -0.492 OA BRANCH 3 7 ATOM 4 C LIG 1 -4.674 0.936 0.953 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -4.560 -0.372 1.439 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.330 -0.864 1.892 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.197 -0.053 1.871 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -2.311 1.256 1.396 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.536 1.751 0.945 0.00 0.00 +0.007 A BRANCH 4 10 ATOM 10 C LIG 1 -6.004 1.463 0.475 0.00 0.00 +0.049 C BRANCH 10 11 ATOM 11 C LIG 1 -6.053 1.861 -1.010 0.00 0.00 +0.102 C BRANCH 11 13 ATOM 12 C LIG 1 -4.747 0.086 -2.325 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -6.110 0.674 -1.990 0.00 0.00 +0.011 C ENDBRANCH 11 13 BRANCH 11 14 ATOM 14 C LIG 1 -7.301 2.696 -1.195 0.00 0.00 +0.308 C ATOM 15 O LIG 1 -8.446 2.287 -1.288 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.042 4.017 -1.221 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 -7.923 4.432 -1.335 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 4 10 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 0.782 -2.379 0.869 0.00 0.00 +0.232 C BRANCH 18 19 ATOM 19 O LIG 1 1.933 -2.478 1.705 0.00 0.00 -0.490 OA BRANCH 19 20 ATOM 20 C LIG 1 3.145 -2.121 1.176 0.00 0.00 +0.139 A ATOM 21 C LIG 1 4.244 -2.129 2.053 0.00 0.00 +0.086 A ATOM 22 CL LIG 1 4.063 -2.570 3.717 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 5.521 -1.780 1.607 0.00 0.00 +0.070 A ATOM 24 C LIG 1 5.707 -1.403 0.280 0.00 0.00 +0.130 A ATOM 25 C LIG 1 4.632 -1.417 -0.610 0.00 0.00 +0.050 A ATOM 26 C LIG 1 3.354 -1.768 -0.161 0.00 0.00 +0.051 A BRANCH 24 27 ATOM 27 O LIG 1 6.990 -1.100 -0.112 0.00 0.00 -0.456 OA BRANCH 27 28 ATOM 28 C LIG 1 7.167 0.043 -0.859 0.00 0.00 +0.129 A ATOM 29 C LIG 1 8.000 -0.055 -1.976 0.00 0.00 +0.049 A ATOM 30 C LIG 1 8.247 1.074 -2.757 0.00 0.00 +0.042 A ATOM 31 C LIG 1 7.672 2.291 -2.404 0.00 0.00 +0.124 A ATOM 32 F LIG 1 7.911 3.374 -3.154 0.00 0.00 -0.205 F ATOM 33 C LIG 1 6.860 2.402 -1.280 0.00 0.00 +0.042 A ATOM 34 C LIG 1 6.611 1.275 -0.496 0.00 0.00 +0.049 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 13