REMARK Name = BDB046697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.078 2.383 -1.915 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.106 3.087 -2.295 0.00 0.00 -0.492 OA BRANCH 2 9 ATOM 3 C LIG 1 -5.210 -0.461 0.476 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -3.911 -0.023 0.051 0.00 0.00 -0.474 OA ATOM 5 C LIG 1 -3.829 1.054 -0.787 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -4.932 1.724 -1.316 0.00 0.00 -0.005 A ATOM 7 C LIG 1 -4.718 2.840 -2.134 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -3.420 3.256 -2.434 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.316 2.571 -1.923 0.00 0.00 +0.124 A ATOM 10 C LIG 1 -6.327 1.292 -0.993 0.00 0.00 +0.043 C ATOM 11 C LIG 1 -2.529 1.470 -1.094 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -6.334 -0.149 -0.525 0.00 0.00 +0.064 C BRANCH 3 14 ATOM 13 C LIG 1 -5.143 1.491 2.231 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -5.474 0.037 1.921 0.00 0.00 +0.056 C ENDBRANCH 3 14 BRANCH 3 15 ATOM 15 C LIG 1 -5.155 -2.002 0.548 0.00 0.00 +0.349 C ATOM 16 O LIG 1 -5.809 -2.713 1.298 0.00 0.00 -0.246 OA BRANCH 15 17 ATOM 17 O LIG 1 -4.339 -2.576 -0.362 0.00 0.00 -0.478 OA ATOM 18 H LIG 1 -4.400 -3.535 -0.178 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 3 15 ENDBRANCH 2 9 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 0.571 2.867 -0.552 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 1.839 2.143 -0.116 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 1.532 0.759 0.036 0.00 0.00 -0.490 OA BRANCH 21 22 ATOM 22 C LIG 1 2.539 -0.090 0.409 0.00 0.00 +0.139 A ATOM 23 C LIG 1 2.208 -1.453 0.509 0.00 0.00 +0.086 A ATOM 24 CL LIG 1 0.605 -2.015 0.177 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 3.167 -2.398 0.881 0.00 0.00 +0.070 A ATOM 26 C LIG 1 4.472 -1.990 1.142 0.00 0.00 +0.130 A ATOM 27 C LIG 1 4.810 -0.637 1.070 0.00 0.00 +0.050 A ATOM 28 C LIG 1 3.848 0.308 0.698 0.00 0.00 +0.051 A BRANCH 26 29 ATOM 29 O LIG 1 5.364 -2.961 1.536 0.00 0.00 -0.456 OA BRANCH 29 30 ATOM 30 C LIG 1 6.615 -2.937 0.964 0.00 0.00 +0.128 A ATOM 31 C LIG 1 7.709 -3.062 1.820 0.00 0.00 +0.046 A ATOM 32 C LIG 1 9.002 -3.076 1.297 0.00 0.00 +0.004 A ATOM 33 C LIG 1 9.198 -2.981 -0.081 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.101 -2.880 -0.939 0.00 0.00 +0.004 A ATOM 35 C LIG 1 6.807 -2.865 -0.419 0.00 0.00 +0.046 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 11