REMARK Name = BDB047116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.851 -0.455 1.709 0.00 0.00 -0.010 A ATOM 2 C LIG 1 0.566 0.774 1.100 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.218 0.832 -0.055 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.754 -0.336 -0.614 0.00 0.00 -0.010 A ATOM 5 C LIG 1 -0.467 -1.565 -0.006 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.316 -1.623 1.150 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.669 -0.536 2.979 0.00 0.00 +0.264 C BRANCH 7 8 ATOM 8 O LIG 1 2.630 0.517 3.105 0.00 0.00 -0.487 OA BRANCH 8 12 ATOM 9 C LIG 1 6.520 0.146 1.626 0.00 0.00 -0.044 A ATOM 10 C LIG 1 5.536 -0.737 1.164 0.00 0.00 +0.007 A ATOM 11 C LIG 1 4.221 -0.650 1.633 0.00 0.00 +0.046 A ATOM 12 C LIG 1 3.875 0.318 2.575 0.00 0.00 +0.121 A ATOM 13 C LIG 1 4.851 1.208 3.027 0.00 0.00 +0.046 A ATOM 14 C LIG 1 6.165 1.123 2.563 0.00 0.00 +0.007 A BRANCH 9 15 ATOM 15 C LIG 1 7.935 0.057 1.108 0.00 0.00 +0.078 C BRANCH 15 16 ATOM 16 C LIG 1 8.124 0.609 -0.312 0.00 0.00 +0.230 C BRANCH 16 17 ATOM 17 C LIG 1 7.967 2.132 -0.276 0.00 0.00 +0.334 C ATOM 18 O LIG 1 8.815 2.955 0.029 0.00 0.00 -0.248 OA BRANCH 17 19 ATOM 19 O LIG 1 6.734 2.540 -0.647 0.00 0.00 -0.479 OA ATOM 20 H LIG 1 6.765 3.515 -0.551 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 BRANCH 16 21 ATOM 21 O LIG 1 9.426 0.192 -0.744 0.00 0.00 -0.365 OA BRANCH 21 23 ATOM 22 C LIG 1 11.042 -0.065 -2.478 0.00 0.00 +0.034 C ATOM 23 C LIG 1 9.659 0.446 -2.128 0.00 0.00 +0.157 C ENDBRANCH 21 23 ENDBRANCH 16 21 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 C LIG 1 -1.577 -0.252 -1.880 0.00 0.00 +0.264 C BRANCH 24 25 ATOM 25 O LIG 1 -2.503 -1.330 -2.039 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.733 -1.224 -1.453 0.00 0.00 +0.121 A ATOM 27 C LIG 1 -4.658 -2.186 -1.863 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -5.952 -2.204 -1.337 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -6.340 -1.255 -0.384 0.00 0.00 -0.044 A ATOM 30 C LIG 1 -5.405 -0.301 0.038 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -4.110 -0.286 -0.493 0.00 0.00 +0.046 A BRANCH 29 32 ATOM 32 C LIG 1 -7.742 -1.273 0.181 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 -8.787 -0.828 -0.853 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -9.839 -1.925 -1.021 0.00 0.00 +0.334 C ATOM 35 O LIG 1 -9.606 -3.064 -1.399 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 -11.087 -1.494 -0.704 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 -11.011 -0.549 -0.430 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 O LIG 1 -9.492 0.356 -0.407 0.00 0.00 -0.365 OA BRANCH 38 39 ATOM 39 C LIG 1 -8.772 1.556 -0.701 0.00 0.00 +0.157 C ATOM 40 C LIG 1 -9.601 2.733 -0.224 0.00 0.00 +0.034 C ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 18