REMARK Name = BDB052783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.569 -1.818 -1.120 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -1.108 -0.527 -1.845 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.541 -0.782 -3.249 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.352 -2.013 -3.336 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -0.347 -3.195 -2.848 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 0.247 -4.016 -2.970 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.724 -3.062 -1.445 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.171 0.327 -0.987 0.00 0.00 -0.043 A ATOM 9 C LIG 1 1.000 -0.173 -0.402 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.805 0.637 0.410 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.459 1.966 0.648 0.00 0.00 +0.121 A ATOM 12 C LIG 1 0.307 2.480 0.052 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.500 1.673 -0.752 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 2.151 2.860 1.417 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 3.205 2.362 2.240 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 4.545 2.414 1.510 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 5.531 1.778 2.335 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 6.738 1.713 1.684 0.00 0.00 +0.157 A ATOM 19 C LIG 1 7.694 2.717 1.874 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 7.379 4.071 2.898 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 8.939 2.634 1.244 0.00 0.00 +0.027 A ATOM 22 C LIG 1 9.247 1.540 0.427 0.00 0.00 -0.047 A ATOM 23 C LIG 1 10.598 1.439 -0.217 0.00 0.00 +0.044 C ATOM 24 C LIG 1 8.304 0.518 0.271 0.00 0.00 +0.027 A ATOM 25 C LIG 1 7.057 0.600 0.899 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 5.948 -0.709 0.689 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -3.743 -2.918 -0.459 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -3.055 -2.119 -1.395 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -3.597 -1.677 -2.413 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -5.035 -3.534 -0.746 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -5.469 -3.953 -2.126 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -6.169 -2.818 -1.427 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -3.279 -3.052 0.941 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -4.447 0.402 2.135 0.00 0.00 -0.038 A ATOM 35 C LIG 1 -4.387 -0.835 1.477 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -3.351 -1.755 1.727 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -2.409 -1.432 2.716 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -1.128 -2.510 3.149 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -2.466 -0.205 3.383 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -3.471 0.714 3.084 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -5.526 1.399 1.789 0.00 0.00 +0.130 C BRANCH 41 45 ATOM 42 C LIG 1 -4.417 3.011 -1.469 0.00 0.00 +0.128 C ATOM 43 N LIG 1 -4.828 2.083 -0.447 0.00 0.00 -0.318 N ATOM 44 H LIG 1 -4.926 1.107 -0.693 0.00 0.00 +0.148 HD ATOM 45 C LIG 1 -5.046 2.492 0.851 0.00 0.00 +0.217 C ATOM 46 O LIG 1 -4.898 3.652 1.226 0.00 0.00 -0.275 OA ENDBRANCH 41 45 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 12