REMARK Name = BDB041773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.586 -0.249 -0.045 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.704 0.490 0.723 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.131 -0.128 0.624 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.105 0.620 0.810 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.302 -1.496 0.386 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.199 -2.191 -0.116 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.073 -3.537 -0.454 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.093 -3.691 -1.385 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -0.360 -2.576 -1.282 0.00 0.00 +0.066 A ATOM 10 C LIG 1 0.925 -2.463 -2.014 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -0.990 -1.622 -0.445 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 3.059 -0.061 1.164 0.00 0.00 +0.034 A ATOM 13 C LIG 1 1.885 0.114 0.418 0.00 0.00 +0.027 A ATOM 14 C LIG 1 0.666 -0.471 0.808 0.00 0.00 -0.036 A ATOM 15 C LIG 1 0.650 -1.241 1.984 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.816 -1.429 2.725 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.016 -0.844 2.317 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 5.490 0.527 1.228 0.00 0.00 +0.246 C ATOM 19 N LIG 1 4.218 0.593 0.700 0.00 0.00 -0.282 N ATOM 20 H LIG 1 4.094 1.170 -0.122 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 5.878 -0.191 2.140 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 6.162 2.645 0.137 0.00 0.00 +0.020 C ATOM 23 C LIG 1 6.479 1.390 0.506 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 7.821 0.734 0.314 0.00 0.00 +0.199 C BRANCH 24 25 ATOM 25 O LIG 1 8.622 1.425 -0.653 0.00 0.00 -0.378 OA ATOM 26 C LIG 1 8.454 0.905 -1.966 0.00 0.00 +0.194 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 27 ATOM 27 C LIG 1 -2.667 -4.691 0.127 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -2.651 -5.903 -0.579 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -3.198 -7.054 -0.008 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.742 -7.007 1.274 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.731 -5.814 1.994 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.186 -4.658 1.429 0.00 0.00 +0.028 A ENDBRANCH 7 27 BRANCH 2 33 ATOM 33 N LIG 1 -1.920 1.888 0.272 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -2.891 2.186 0.346 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -0.958 2.867 0.313 0.00 0.00 +0.245 C ATOM 36 O LIG 1 0.221 2.654 0.559 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -1.423 4.259 0.054 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -2.547 4.536 -0.736 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -2.947 5.865 -0.968 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -2.210 6.909 -0.387 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -1.083 6.636 0.389 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -0.687 5.316 0.604 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -4.170 6.161 -1.802 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -4.117 7.373 -2.421 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.311 6.165 -1.061 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.370 5.246 -2.792 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 2 33 BRANCH 5 47 ATOM 47 C LIG 1 -4.689 -1.956 0.212 0.00 0.00 +0.112 C ATOM 48 C LIG 1 -5.217 -1.673 -1.190 0.00 0.00 +0.025 C ENDBRANCH 5 47 TORSDOF 10