REMARK Name = BDB047913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.854 -1.006 -0.666 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -2.063 -2.013 -1.224 0.00 0.00 +0.128 A ATOM 3 F LIG 1 -2.543 -2.753 -2.235 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -0.777 -2.270 -0.759 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -0.249 -1.507 0.284 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.010 -0.487 0.855 0.00 0.00 +0.122 A ATOM 7 C LIG 1 -2.304 -0.241 0.374 0.00 0.00 +0.053 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -4.231 -0.777 -1.239 0.00 0.00 +0.149 C BRANCH 8 10 ATOM 9 C LIG 1 -5.918 -0.343 0.544 0.00 0.00 +0.403 C ATOM 10 N LIG 1 -5.075 0.116 -0.451 0.00 0.00 -0.252 N ATOM 11 O LIG 1 -6.743 0.364 1.111 0.00 0.00 -0.226 OA BRANCH 9 13 ATOM 12 C LIG 1 -6.567 -2.164 1.863 0.00 0.00 +0.282 C ATOM 13 O LIG 1 -5.720 -1.657 0.832 0.00 0.00 -0.454 OA ENDBRANCH 9 13 BRANCH 10 14 ATOM 14 C LIG 1 -5.218 1.502 -0.895 0.00 0.00 +0.231 C BRANCH 14 15 ATOM 15 C LIG 1 -6.246 1.706 -2.002 0.00 0.00 +0.322 C ATOM 16 O LIG 1 -6.542 2.783 -2.498 0.00 0.00 -0.249 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.821 0.576 -2.462 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -7.464 0.892 -3.130 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 19 ATOM 19 O LIG 1 -0.619 0.348 1.865 0.00 0.00 -0.486 OA BRANCH 19 20 ATOM 20 C LIG 1 0.653 0.119 2.486 0.00 0.00 +0.288 C BRANCH 20 21 ATOM 21 C LIG 1 1.804 0.644 1.699 0.00 0.00 +0.120 A ATOM 22 C LIG 1 1.953 1.865 1.075 0.00 0.00 +0.129 A ATOM 23 C LIG 1 1.114 3.065 0.923 0.00 0.00 +0.088 C ATOM 24 O LIG 1 3.176 1.879 0.465 0.00 0.00 -0.440 OA ATOM 25 C LIG 1 3.718 0.654 0.758 0.00 0.00 +0.228 A ATOM 26 N LIG 1 2.938 -0.115 1.494 0.00 0.00 -0.210 NA BRANCH 25 27 ATOM 27 C LIG 1 5.049 0.376 0.224 0.00 0.00 +0.037 A ATOM 28 C LIG 1 5.658 -0.859 0.494 0.00 0.00 +0.014 A ATOM 29 C LIG 1 6.931 -1.157 -0.002 0.00 0.00 +0.013 A ATOM 30 C LIG 1 7.630 -0.221 -0.777 0.00 0.00 +0.055 A ATOM 31 C LIG 1 7.021 1.012 -1.056 0.00 0.00 +0.013 A ATOM 32 C LIG 1 5.747 1.307 -0.558 0.00 0.00 +0.014 A BRANCH 30 33 ATOM 33 C LIG 1 8.997 -0.542 -1.332 0.00 0.00 +0.417 C ATOM 34 F LIG 1 8.945 -0.954 -2.628 0.00 0.00 -0.166 F ATOM 35 F LIG 1 9.840 0.528 -1.313 0.00 0.00 -0.166 F ATOM 36 F LIG 1 9.638 -1.532 -0.650 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 11