REMARK Name = BDB047117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.006 -0.277 0.303 0.00 0.00 +0.233 C ATOM 2 C LIG 1 0.294 -0.423 0.568 0.00 0.00 +0.233 C ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -1.483 0.644 -0.602 0.00 0.00 -0.461 OA BRANCH 3 7 ATOM 4 C LIG 1 -5.625 0.984 -0.950 0.00 0.00 -0.044 A ATOM 5 C LIG 1 -4.853 0.467 -2.002 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.467 0.356 -1.874 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.849 0.750 -0.690 0.00 0.00 +0.128 A ATOM 8 C LIG 1 -3.597 1.288 0.355 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -4.982 1.399 0.226 0.00 0.00 +0.007 A BRANCH 4 10 ATOM 10 C LIG 1 -7.128 1.095 -1.081 0.00 0.00 +0.078 C BRANCH 10 11 ATOM 11 C LIG 1 -7.934 0.075 -0.252 0.00 0.00 +0.230 C BRANCH 11 12 ATOM 12 C LIG 1 -7.484 -1.369 -0.570 0.00 0.00 +0.334 C ATOM 13 O LIG 1 -6.996 -2.148 0.235 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 -7.745 -1.748 -1.849 0.00 0.00 -0.479 OA ATOM 15 H LIG 1 -8.177 -1.073 -2.402 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 O LIG 1 -7.862 0.468 1.120 0.00 0.00 -0.365 OA BRANCH 16 18 ATOM 17 C LIG 1 -10.117 0.542 1.998 0.00 0.00 +0.034 C ATOM 18 C LIG 1 -8.788 -0.193 1.980 0.00 0.00 +0.157 C ENDBRANCH 16 18 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 4 10 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 2 19 ATOM 19 O LIG 1 1.266 0.350 -0.025 0.00 0.00 -0.461 OA BRANCH 19 20 ATOM 20 C LIG 1 2.568 0.004 0.237 0.00 0.00 +0.128 A ATOM 21 C LIG 1 3.092 -1.221 -0.176 0.00 0.00 +0.046 A ATOM 22 C LIG 1 4.431 -1.522 0.081 0.00 0.00 +0.007 A ATOM 23 C LIG 1 5.254 -0.595 0.737 0.00 0.00 -0.044 A ATOM 24 C LIG 1 4.717 0.640 1.130 0.00 0.00 +0.007 A ATOM 25 C LIG 1 3.378 0.941 0.873 0.00 0.00 +0.046 A BRANCH 23 26 ATOM 26 C LIG 1 6.706 -0.914 1.000 0.00 0.00 +0.078 C BRANCH 26 27 ATOM 27 C LIG 1 7.692 -0.190 0.071 0.00 0.00 +0.230 C BRANCH 27 28 ATOM 28 C LIG 1 7.560 -0.769 -1.341 0.00 0.00 +0.334 C ATOM 29 O LIG 1 8.102 -1.771 -1.782 0.00 0.00 -0.248 OA BRANCH 28 30 ATOM 30 O LIG 1 6.755 -0.033 -2.135 0.00 0.00 -0.479 OA ATOM 31 H LIG 1 6.738 -0.523 -2.983 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 O LIG 1 8.998 -0.379 0.633 0.00 0.00 -0.365 OA BRANCH 32 33 ATOM 33 C LIG 1 9.993 0.424 0.001 0.00 0.00 +0.157 C ATOM 34 C LIG 1 11.318 0.168 0.692 0.00 0.00 +0.034 C ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 2 19 TORSDOF 16