REMARK Name = BDB041533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.083 -0.360 0.535 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -2.772 -0.651 1.662 0.00 0.00 -0.225 NA ATOM 3 C LIG 1 -4.077 -0.288 1.698 0.00 0.00 +0.099 A ATOM 4 C LIG 1 -4.738 0.340 0.651 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.062 0.652 -0.537 0.00 0.00 -0.031 A ATOM 6 C LIG 1 -2.703 0.263 -0.553 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.825 -1.491 -0.036 0.00 0.00 -0.032 A ATOM 8 C LIG 1 3.680 -1.965 1.290 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.437 -1.947 1.954 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.345 -1.447 1.249 0.00 0.00 -0.006 A ATOM 11 C LIG 1 -0.082 -1.305 1.673 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.716 -0.709 0.508 0.00 0.00 -0.248 N ATOM 13 C LIG 1 0.185 -0.518 -0.534 0.00 0.00 +0.253 C ATOM 14 O LIG 1 0.022 -0.069 -1.654 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.492 -0.985 -0.054 0.00 0.00 +0.043 A ATOM 16 C LIG 1 2.704 -0.994 -0.718 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 2.288 -2.459 3.362 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.695 -1.549 4.181 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.521 -3.580 3.418 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.473 -2.780 3.951 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 5.179 -1.519 -0.720 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 9.221 -0.676 -2.473 0.00 0.00 +0.009 C ATOM 23 C LIG 1 8.104 -0.699 -1.431 0.00 0.00 +0.000 C ATOM 24 C LIG 1 6.771 -0.244 -2.053 0.00 0.00 +0.088 C ATOM 25 N LIG 1 5.654 -0.181 -1.097 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 6.004 0.668 0.052 0.00 0.00 +0.085 C ATOM 27 C LIG 1 7.304 0.268 0.754 0.00 0.00 +0.016 C ATOM 28 C LIG 1 8.464 0.188 -0.234 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -4.751 1.373 -1.824 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -4.828 0.501 -3.111 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -4.431 1.638 -3.926 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -3.875 2.277 -2.742 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -6.132 2.015 -1.552 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -6.069 3.247 -0.713 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -6.402 4.512 -1.129 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -6.873 4.922 -2.425 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -6.212 5.327 -0.056 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -5.797 4.616 0.965 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -5.714 3.309 0.554 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 3 40 ATOM 40 S LIG 1 -4.930 -0.658 3.212 0.00 0.00 -0.105 S BRANCH 40 41 ATOM 41 C LIG 1 -5.296 -2.432 2.962 0.00 0.00 +0.087 C BRANCH 41 42 ATOM 42 C LIG 1 -4.106 -3.336 2.685 0.00 0.00 +0.131 C BRANCH 42 43 ATOM 43 C LIG 1 -3.114 -3.388 3.816 0.00 0.00 +0.305 C ATOM 44 O LIG 1 -3.043 -4.317 4.606 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -2.280 -2.327 3.864 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -2.510 -1.628 3.204 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 3 40 TORSDOF 12