REMARK Name = BDB026257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.212 -0.733 0.876 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.538 0.388 0.331 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.832 0.330 0.056 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.568 -0.839 0.306 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.885 -1.939 0.847 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.539 -3.077 1.130 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.481 -1.896 1.122 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -4.927 -3.113 -0.724 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.113 -2.561 0.450 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.005 -2.392 1.631 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -5.096 -3.632 2.405 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.568 -1.267 2.490 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.047 -1.006 2.467 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.606 -0.634 1.103 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.409 -1.245 0.008 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.021 -0.877 0.023 0.00 0.00 -0.038 C ATOM 17 C LIG 1 3.854 0.324 0.390 0.00 0.00 +0.054 C ATOM 18 C LIG 1 5.346 -0.018 0.495 0.00 0.00 +0.112 C ATOM 19 N LIG 1 5.776 -0.775 -0.684 0.00 0.00 -0.305 N ATOM 20 C LIG 1 5.065 -2.040 -0.910 0.00 0.00 +0.134 C ATOM 21 C LIG 1 3.604 -1.936 -0.568 0.00 0.00 -0.004 C BRANCH 19 22 ATOM 22 C LIG 1 7.090 -0.768 -1.072 0.00 0.00 +0.162 A ATOM 23 S LIG 1 8.171 0.566 -0.808 0.00 0.00 -0.042 S ATOM 24 C LIG 1 9.428 -0.269 -1.599 0.00 0.00 +0.110 A ATOM 25 C LIG 1 8.972 -1.494 -2.022 0.00 0.00 +0.139 A ATOM 26 N LIG 1 7.653 -1.768 -1.725 0.00 0.00 -0.232 NA BRANCH 24 27 ATOM 27 C LIG 1 10.743 0.236 -1.786 0.00 0.00 +0.108 C ATOM 28 N LIG 1 11.822 0.635 -1.942 0.00 0.00 -0.190 NA ENDBRANCH 24 27 ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -1.341 1.526 0.111 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.311 1.364 0.374 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.983 2.731 -0.437 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.111 3.062 -0.876 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.122 3.695 -0.515 0.00 0.00 +0.062 A ATOM 34 C LIG 1 -2.548 4.274 -1.786 0.00 0.00 +0.036 A ATOM 35 C LIG 1 -3.554 5.170 -1.800 0.00 0.00 +0.080 A ATOM 36 C LIG 1 -4.224 5.573 -0.539 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.139 6.386 -0.534 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.751 4.978 0.605 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.202 5.266 1.466 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.722 4.068 0.627 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -1.856 3.820 -3.039 0.00 0.00 +0.372 C ATOM 42 F LIG 1 -2.026 2.482 -3.217 0.00 0.00 -0.204 F ATOM 43 F LIG 1 -2.398 4.407 -4.144 0.00 0.00 -0.204 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7