REMARK Name = BDB025941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.135 -0.692 0.342 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.527 -1.893 0.050 0.00 0.00 +0.133 A ATOM 3 F LIG 1 0.156 -3.048 0.021 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.899 -1.951 -0.199 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -2.675 -0.794 -0.165 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -2.026 0.435 0.119 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -0.647 0.477 0.368 0.00 0.00 +0.036 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -4.065 -0.783 -0.373 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -4.603 -1.466 -1.569 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -5.077 -2.933 -1.329 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.812 -3.401 -2.595 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.926 -3.074 -0.116 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 -6.273 -4.468 0.170 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -5.225 -2.493 1.052 0.00 0.00 +0.103 C ATOM 15 C LIG 1 -4.864 -1.010 0.851 0.00 0.00 +0.120 C ENDBRANCH 5 8 BRANCH 1 19 ATOM 16 C LIG 1 4.303 -0.551 1.112 0.00 0.00 +0.218 A ATOM 17 N LIG 1 3.476 0.199 1.858 0.00 0.00 -0.222 NA ATOM 18 C LIG 1 2.152 0.136 1.593 0.00 0.00 +0.124 A ATOM 19 C LIG 1 1.580 -0.646 0.609 0.00 0.00 +0.021 A ATOM 20 C LIG 1 2.517 -1.377 -0.093 0.00 0.00 +0.124 A ATOM 21 N LIG 1 3.850 -1.346 0.132 0.00 0.00 -0.222 NA BRANCH 16 26 ATOM 22 C LIG 1 7.655 0.114 0.065 0.00 0.00 +0.138 C ATOM 23 O LIG 1 8.387 0.507 1.249 0.00 0.00 -0.373 OA ATOM 24 C LIG 1 7.643 0.393 2.470 0.00 0.00 +0.179 C ATOM 25 C LIG 1 6.128 0.530 2.286 0.00 0.00 +0.136 C ATOM 26 N LIG 1 5.655 -0.521 1.385 0.00 0.00 -0.295 N ATOM 27 C LIG 1 6.602 -0.986 0.364 0.00 0.00 +0.139 C BRANCH 22 29 ATOM 28 C LIG 1 8.061 -0.730 -2.326 0.00 0.00 +0.010 C ATOM 29 C LIG 1 8.698 -0.309 -1.000 0.00 0.00 +0.013 C ATOM 30 C LIG 1 9.703 0.822 -1.261 0.00 0.00 +0.010 C ENDBRANCH 22 29 ENDBRANCH 16 26 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 N LIG 1 -2.853 1.579 0.100 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.816 1.346 -0.141 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.502 2.888 0.312 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -1.394 3.334 0.577 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.653 3.818 0.146 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -4.722 3.965 1.126 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -5.714 4.846 0.888 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -5.725 5.658 -0.355 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -6.628 6.450 -0.586 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -4.667 5.457 -1.207 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -4.664 6.024 -2.047 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -3.649 4.567 -0.968 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -4.668 3.151 2.380 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -3.485 3.265 3.028 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.633 3.506 3.268 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.860 1.832 2.121 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 6 31 TORSDOF 7