REMARK Name = BDB022845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.226 -2.496 -3.566 0.00 0.00 +0.000 C ATOM 2 C LIG 1 4.824 -1.278 -2.720 0.00 0.00 +0.000 C ATOM 3 C LIG 1 4.724 0.043 -3.533 0.00 0.00 +0.000 C ATOM 4 C LIG 1 3.233 0.185 -3.906 0.00 0.00 +0.000 C ATOM 5 C LIG 1 2.519 -0.642 -2.865 0.00 0.00 +0.000 C ATOM 6 C LIG 1 3.394 -1.457 -2.254 0.00 0.00 +0.000 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.119 -0.658 -2.601 0.00 0.00 +0.000 A ATOM 8 N LIG 1 0.581 -0.879 -1.341 0.00 0.00 +0.000 N ATOM 9 C LIG 1 -0.784 -0.791 -1.409 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -1.541 -1.003 -0.204 0.00 0.00 +0.000 A ATOM 11 N LIG 1 -0.871 -1.316 0.869 0.00 0.00 +0.000 NA ATOM 12 C LIG 1 0.496 -1.352 0.828 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.140 -0.547 -2.719 0.00 0.00 +0.000 A ATOM 14 N LIG 1 1.252 -1.142 -0.201 0.00 0.00 +0.000 NA ATOM 15 C LIG 1 0.056 -0.423 -3.459 0.00 0.00 +0.000 A BRANCH 10 16 ATOM 16 N LIG 1 -2.917 -0.924 -0.099 0.00 0.00 +0.000 N BRANCH 16 17 ATOM 17 C LIG 1 -3.667 0.124 -0.764 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 O LIG 1 -4.489 0.828 0.164 0.00 0.00 +0.000 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.773 1.784 0.944 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 -3.853 3.164 0.294 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 SI LIG 1 -5.538 4.060 0.476 0.00 0.00 +0.000 Si ATOM 22 C LIG 1 -6.917 3.020 -0.244 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.868 4.398 2.294 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -5.436 5.695 -0.448 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 BRANCH 16 25 ATOM 25 C LIG 1 -3.626 -2.178 0.103 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 O LIG 1 -4.934 -1.985 0.625 0.00 0.00 +0.000 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.926 -1.785 2.038 0.00 0.00 +0.000 C BRANCH 27 28 ATOM 28 C LIG 1 -6.318 -1.349 2.484 0.00 0.00 +0.000 C BRANCH 28 29 ATOM 29 SI LIG 1 -7.665 -2.699 2.468 0.00 0.00 +0.000 Si ATOM 30 C LIG 1 -9.289 -1.921 3.011 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -7.202 -4.061 3.670 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -7.867 -3.414 0.749 0.00 0.00 +0.000 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 16 25 ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 4 33 ATOM 33 O LIG 1 3.013 -0.345 -5.219 0.00 0.00 +0.000 OA ATOM 34 H LIG 1 2.587 -1.215 -5.110 0.00 0.00 +0.000 HD ENDBRANCH 4 33 BRANCH 3 35 ATOM 35 O LIG 1 5.551 0.040 -4.698 0.00 0.00 +0.000 OA ATOM 36 H LIG 1 4.947 -0.186 -5.436 0.00 0.00 +0.000 HD ENDBRANCH 3 35 BRANCH 2 37 ATOM 37 C LIG 1 5.751 -1.114 -1.492 0.00 0.00 +0.000 C BRANCH 37 38 ATOM 38 C LIG 1 7.228 -0.874 -1.835 0.00 0.00 +0.000 C BRANCH 38 39 ATOM 39 C LIG 1 8.027 -0.539 -0.597 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.265 0.802 -0.253 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.974 1.158 0.887 0.00 0.00 +0.000 A ATOM 42 C LIG 1 9.461 0.127 1.717 0.00 0.00 +0.000 A ATOM 43 C LIG 1 10.178 0.491 2.863 0.00 0.00 +0.000 A ATOM 44 C LIG 1 10.385 1.838 3.141 0.00 0.00 +0.000 A ATOM 45 C LIG 1 9.860 2.793 2.270 0.00 0.00 +0.000 A ATOM 46 BR LIG 1 11.354 2.316 4.698 0.00 0.00 +0.000 Br ATOM 47 C LIG 1 9.226 -1.219 1.389 0.00 0.00 +0.000 A ATOM 48 N LIG 1 9.170 2.461 1.161 0.00 0.00 +0.000 NA ATOM 49 C LIG 1 8.511 -1.549 0.238 0.00 0.00 +0.000 A BRANCH 45 50 ATOM 50 N LIG 1 10.052 4.163 2.454 0.00 0.00 +0.000 N ATOM 51 H LIG 1 9.515 4.644 1.737 0.00 0.00 +0.000 HD ATOM 52 H LIG 1 9.812 4.457 3.394 0.00 0.00 +0.000 HD ENDBRANCH 45 50 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 18