REMARK Name = BDB032101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.081 1.586 -1.664 0.00 0.00 +0.274 C ATOM 2 F LIG 1 0.215 1.426 -2.705 0.00 0.00 -0.200 F ATOM 3 F LIG 1 2.136 2.280 -2.200 0.00 0.00 -0.200 F ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 1.552 0.277 -1.066 0.00 0.00 +0.021 A ATOM 5 C LIG 1 2.727 0.231 -0.289 0.00 0.00 +0.019 A ATOM 6 C LIG 1 3.193 -0.965 0.291 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.441 -2.128 0.052 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.279 -2.103 -0.723 0.00 0.00 +0.001 A ATOM 9 C LIG 1 0.838 -0.907 -1.280 0.00 0.00 +0.009 A BRANCH 6 10 ATOM 10 C LIG 1 4.427 -1.021 1.107 0.00 0.00 +0.071 A ATOM 11 N LIG 1 5.089 -2.206 1.093 0.00 0.00 -0.253 NA ATOM 12 C LIG 1 6.233 -2.311 1.813 0.00 0.00 +0.135 A ATOM 13 C LIG 1 6.773 -1.275 2.563 0.00 0.00 +0.066 A ATOM 14 C LIG 1 6.079 -0.073 2.593 0.00 0.00 +0.028 A ATOM 15 C LIG 1 4.897 0.058 1.859 0.00 0.00 +0.030 A BRANCH 13 16 ATOM 16 N LIG 1 7.995 -1.391 3.284 0.00 0.00 -0.215 N ATOM 17 H LIG 1 8.170 -0.749 4.054 0.00 0.00 +0.174 HD BRANCH 16 18 ATOM 18 S LIG 1 9.410 -1.799 2.458 0.00 0.00 +0.072 S ATOM 19 O LIG 1 10.494 -1.569 3.390 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 9.232 -3.082 1.813 0.00 0.00 -0.150 OA BRANCH 18 21 ATOM 21 C LIG 1 9.507 -0.547 1.199 0.00 0.00 +0.108 A ATOM 22 C LIG 1 9.021 -0.812 -0.085 0.00 0.00 +0.029 A ATOM 23 C LIG 1 9.104 0.176 -1.066 0.00 0.00 +0.002 A ATOM 24 C LIG 1 9.684 1.410 -0.769 0.00 0.00 +0.000 A ATOM 25 C LIG 1 10.188 1.662 0.509 0.00 0.00 +0.002 A ATOM 26 C LIG 1 10.105 0.682 1.498 0.00 0.00 +0.029 A ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 6 10 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 C LIG 1 0.434 2.526 -0.639 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -0.834 2.007 0.033 0.00 0.00 +0.082 C BRANCH 28 34 ATOM 29 N LIG 1 -2.652 2.592 -1.601 0.00 0.00 -0.280 N ATOM 30 C LIG 1 -3.586 1.886 -2.327 0.00 0.00 +0.347 A ATOM 31 O LIG 1 -4.465 2.342 -3.041 0.00 0.00 -0.245 OA ATOM 32 N LIG 1 -3.323 0.546 -2.054 0.00 0.00 -0.209 N ATOM 33 N LIG 1 -2.298 0.436 -1.146 0.00 0.00 -0.153 NA ATOM 34 C LIG 1 -1.945 1.670 -0.923 0.00 0.00 +0.134 A BRANCH 29 36 ATOM 35 C LIG 1 -1.995 4.604 -2.859 0.00 0.00 +0.027 C ATOM 36 C LIG 1 -2.596 4.041 -1.580 0.00 0.00 +0.125 C ENDBRANCH 29 36 BRANCH 32 37 ATOM 37 C LIG 1 -4.122 -0.573 -2.487 0.00 0.00 +0.184 C BRANCH 37 38 ATOM 38 C LIG 1 -5.228 -0.893 -1.511 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -5.000 -1.753 -0.434 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -6.022 -2.034 0.479 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -7.303 -1.461 0.352 0.00 0.00 -0.042 A ATOM 42 C LIG 1 -7.510 -0.587 -0.727 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -6.489 -0.304 -1.642 0.00 0.00 +0.006 A BRANCH 41 44 ATOM 44 C LIG 1 -8.402 -1.794 1.376 0.00 0.00 -0.013 C ATOM 45 C LIG 1 -9.751 -1.096 1.093 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -7.948 -1.357 2.785 0.00 0.00 +0.015 C ATOM 47 C LIG 1 -8.668 -3.315 1.377 0.00 0.00 +0.015 C ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 12