REMARK Name = BDB025757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.005 -0.514 -1.010 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.281 0.555 -0.420 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.105 0.472 -0.244 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.816 -0.666 -0.654 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.088 -1.714 -1.234 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.705 -2.844 -1.615 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.294 -1.643 -1.414 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.377 -2.783 1.118 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.587 -2.389 -0.141 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.366 -2.608 -1.399 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.760 -4.015 -1.544 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.565 -2.147 -2.573 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.372 -2.203 -3.882 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.029 -0.690 -2.429 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.401 -0.390 -1.131 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.162 -0.904 0.026 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.280 -0.743 -0.447 0.00 0.00 -0.038 C ATOM 18 C LIG 1 2.843 -0.236 0.858 0.00 0.00 +0.054 C ATOM 19 C LIG 1 4.238 -0.799 1.135 0.00 0.00 +0.116 C ATOM 20 N LIG 1 5.094 -0.715 -0.044 0.00 0.00 -0.263 N ATOM 21 C LIG 1 6.462 -0.506 0.043 0.00 0.00 +0.404 C ATOM 22 O LIG 1 7.228 -0.660 -0.900 0.00 0.00 -0.226 OA ATOM 23 C LIG 1 4.600 -1.318 -1.270 0.00 0.00 +0.138 C ATOM 24 C LIG 1 3.107 -1.226 -1.393 0.00 0.00 -0.004 C BRANCH 21 25 ATOM 25 O LIG 1 6.847 -0.114 1.284 0.00 0.00 -0.445 OA BRANCH 25 26 ATOM 26 C LIG 1 8.237 0.168 1.586 0.00 0.00 +0.107 C ATOM 27 C LIG 1 8.763 1.344 0.755 0.00 0.00 +0.055 C ATOM 28 C LIG 1 9.107 -1.084 1.425 0.00 0.00 +0.055 C ATOM 29 C LIG 1 8.236 0.577 3.067 0.00 0.00 +0.055 C ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -2.049 1.688 -0.069 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.028 1.575 -0.325 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.624 2.862 0.499 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -0.491 3.165 0.848 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.729 3.849 0.646 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.753 3.769 1.680 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.706 4.721 1.736 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -4.718 5.839 0.758 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -5.586 6.700 0.793 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -3.705 5.831 -0.168 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -3.702 6.604 -0.825 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -2.727 4.870 -0.227 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -3.696 2.643 2.663 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -4.618 2.776 3.653 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.955 1.452 2.066 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.491 2.537 3.272 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7