REMARK Name = BDB047046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.216 0.928 -1.901 0.00 0.00 -0.014 A ATOM 2 C LIG 1 0.682 -0.267 -2.477 0.00 0.00 +0.007 A ATOM 3 C LIG 1 1.437 -1.341 -2.005 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.147 -2.659 -2.402 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.088 -2.877 -3.287 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.685 -1.826 -3.769 0.00 0.00 +0.131 A ATOM 7 N LIG 1 2.373 -0.842 -1.094 0.00 0.00 -0.280 N ATOM 8 C LIG 1 3.207 -1.639 -0.267 0.00 0.00 +0.263 C ATOM 9 O LIG 1 3.531 -2.754 -0.671 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -0.386 -0.518 -3.374 0.00 0.00 +0.056 A ATOM 11 C LIG 1 2.322 0.553 -1.146 0.00 0.00 +0.028 A ATOM 12 C LIG 1 3.345 1.443 -0.517 0.00 0.00 +0.064 C ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 3.681 -1.242 1.080 0.00 0.00 +0.040 A ATOM 14 C LIG 1 4.983 -1.561 1.470 0.00 0.00 +0.017 A ATOM 15 C LIG 1 5.426 -1.218 2.749 0.00 0.00 +0.046 A ATOM 16 C LIG 1 4.570 -0.584 3.655 0.00 0.00 +0.120 A ATOM 17 C LIG 1 3.260 -0.290 3.271 0.00 0.00 +0.046 A ATOM 18 C LIG 1 2.812 -0.623 1.987 0.00 0.00 +0.017 A BRANCH 16 19 ATOM 19 O LIG 1 5.130 -0.307 4.871 0.00 0.00 -0.495 OA ATOM 20 C LIG 1 4.268 0.215 5.874 0.00 0.00 +0.277 C ENDBRANCH 16 19 ENDBRANCH 8 13 BRANCH 1 21 ATOM 21 C LIG 1 0.713 2.323 -2.140 0.00 0.00 +0.072 C BRANCH 21 24 ATOM 22 C LIG 1 -2.317 2.415 0.175 0.00 0.00 +0.122 A ATOM 23 C LIG 1 -1.502 2.159 -0.926 0.00 0.00 +0.049 A ATOM 24 C LIG 1 -0.186 2.642 -0.968 0.00 0.00 -0.040 A ATOM 25 C LIG 1 0.276 3.421 0.103 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -0.558 3.709 1.186 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -1.859 3.209 1.221 0.00 0.00 +0.046 A BRANCH 22 28 ATOM 28 O LIG 1 -3.585 1.905 0.152 0.00 0.00 -0.478 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.797 0.914 1.170 0.00 0.00 +0.281 C BRANCH 29 30 ATOM 30 C LIG 1 -4.668 1.483 2.291 0.00 0.00 +0.346 C ATOM 31 O LIG 1 -5.123 2.612 2.385 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 -4.887 0.597 3.288 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 -5.445 1.099 3.921 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 -4.498 -0.291 0.523 0.00 0.00 +0.056 C BRANCH 34 36 ATOM 35 C LIG 1 -4.295 -2.219 -1.096 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -3.614 -0.988 -0.518 0.00 0.00 +0.001 C ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 6 37 ATOM 37 O LIG 1 -1.690 -2.206 -4.613 0.00 0.00 -0.406 OA BRANCH 37 38 ATOM 38 C LIG 1 -2.606 -1.213 -5.039 0.00 0.00 +0.575 C ATOM 39 F LIG 1 -3.560 -1.800 -5.796 0.00 0.00 -0.133 F ATOM 40 F LIG 1 -3.211 -0.621 -3.987 0.00 0.00 -0.133 F ATOM 41 F LIG 1 -1.993 -0.274 -5.792 0.00 0.00 -0.133 F ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 12