REMARK Name = BDB026116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.246 -0.043 0.383 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.029 1.258 -0.132 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.182 1.919 0.092 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.200 1.304 0.838 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.974 0.018 1.344 0.00 0.00 +0.134 A ATOM 6 F LIG 1 1.905 -0.609 2.081 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.230 -0.651 1.125 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.631 -3.894 -1.533 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.811 -2.526 -0.858 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.714 -2.593 0.335 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.066 -3.021 -0.047 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.744 -1.266 1.030 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.545 -1.308 2.340 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.317 -0.741 1.369 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.504 -0.656 0.133 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.392 -1.989 -0.498 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.471 1.978 1.074 0.00 0.00 +0.082 A ATOM 18 N LIG 1 3.658 1.268 1.150 0.00 0.00 -0.234 NA ATOM 19 C LIG 1 4.662 2.097 1.378 0.00 0.00 +0.163 A ATOM 20 S LIG 1 4.252 3.754 1.491 0.00 0.00 -0.071 S ATOM 21 C LIG 1 2.604 3.345 1.237 0.00 0.00 +0.075 A BRANCH 19 22 ATOM 22 C LIG 1 6.041 1.638 1.519 0.00 0.00 +0.269 C ATOM 23 N LIG 1 6.154 0.258 1.471 0.00 0.00 -0.307 N ATOM 24 H LIG 1 5.295 -0.236 1.238 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 7.021 2.369 1.656 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 7.432 -0.432 1.407 0.00 0.00 +0.073 C ATOM 27 C LIG 1 7.287 -1.847 1.993 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.307 -2.812 1.405 0.00 0.00 +0.002 C ATOM 29 C LIG 1 8.138 -2.958 -0.109 0.00 0.00 +0.000 C ATOM 30 C LIG 1 7.594 -1.698 -0.786 0.00 0.00 +0.002 C ATOM 31 C LIG 1 7.987 -0.434 -0.029 0.00 0.00 +0.022 C ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 32 ATOM 32 N LIG 1 -2.103 1.801 -0.869 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -2.885 1.148 -0.924 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.181 3.024 -1.483 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -1.323 3.895 -1.524 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.472 3.221 -2.202 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -4.764 3.361 -1.539 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -5.870 3.551 -2.288 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -5.782 3.614 -3.768 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -6.782 3.766 -4.455 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -4.520 3.492 -4.295 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -4.455 3.555 -5.305 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -3.389 3.307 -3.540 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -4.821 3.327 -0.044 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -4.582 2.078 0.429 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.924 4.159 0.535 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -6.043 3.682 0.434 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 7