REMARK Name = BDB038817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.635 -0.645 0.165 0.00 0.00 +0.024 A ATOM 2 C LIG 1 -1.575 0.487 0.993 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -2.342 1.616 0.706 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -3.136 1.660 -0.440 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -3.215 0.558 -1.309 0.00 0.00 -0.032 A ATOM 6 C LIG 1 -2.451 -0.580 -0.989 0.00 0.00 +0.016 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.302 -2.819 1.435 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -0.905 -1.896 0.442 0.00 0.00 -0.008 A ATOM 9 C LIG 1 0.225 -2.201 -0.351 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.958 -3.372 -0.162 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.569 -4.272 0.821 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.550 -3.994 1.601 0.00 0.00 +0.127 A ATOM 13 F LIG 1 -0.917 -4.895 2.525 0.00 0.00 -0.205 F BRANCH 7 15 ATOM 14 C LIG 1 -2.148 -2.285 3.759 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -2.515 -2.618 2.317 0.00 0.00 +0.035 C ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 5 16 ATOM 16 C LIG 1 -4.109 0.639 -2.559 0.00 0.00 +0.068 C ATOM 17 C LIG 1 -3.422 1.579 -3.573 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -4.354 -0.714 -3.259 0.00 0.00 +0.025 C BRANCH 16 19 ATOM 19 C LIG 1 -5.512 1.193 -2.215 0.00 0.00 +0.242 C ATOM 20 N LIG 1 -6.154 0.583 -1.119 0.00 0.00 -0.189 N ATOM 21 H LIG 1 -5.680 -0.142 -0.586 0.00 0.00 +0.176 HD ATOM 22 O LIG 1 -6.066 2.066 -2.870 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 S LIG 1 -7.347 1.324 -0.235 0.00 0.00 +0.042 S ATOM 24 O LIG 1 -7.641 0.398 0.839 0.00 0.00 -0.155 OA ATOM 25 O LIG 1 -6.926 2.674 0.053 0.00 0.00 -0.155 OA ATOM 26 C LIG 1 -8.738 1.333 -1.349 0.00 0.00 +0.218 C ENDBRANCH 20 23 ENDBRANCH 16 19 ENDBRANCH 5 16 BRANCH 2 27 ATOM 27 O LIG 1 -0.859 0.538 2.159 0.00 0.00 -0.488 OA BRANCH 27 28 ATOM 28 C LIG 1 0.549 0.658 1.967 0.00 0.00 +0.175 C ATOM 29 C LIG 1 0.993 1.933 1.256 0.00 0.00 +0.066 C ATOM 30 C LIG 1 2.449 2.127 1.688 0.00 0.00 +0.077 C ATOM 31 C LIG 1 2.608 1.340 2.998 0.00 0.00 +0.026 C ATOM 32 C LIG 1 1.218 0.815 3.330 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 N LIG 1 3.382 1.661 0.676 0.00 0.00 -0.310 N ATOM 34 H LIG 1 3.647 0.678 0.662 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 3.648 2.405 -0.464 0.00 0.00 +0.252 C ATOM 36 O LIG 1 3.157 3.516 -0.650 0.00 0.00 -0.272 OA BRANCH 35 37 ATOM 37 C LIG 1 4.604 1.741 -1.466 0.00 0.00 +0.200 C ATOM 38 C LIG 1 5.966 1.435 -0.838 0.00 0.00 +0.073 C ATOM 39 C LIG 1 5.998 -0.081 -0.737 0.00 0.00 +0.023 C ATOM 40 C LIG 1 7.057 -0.867 -1.559 0.00 0.00 +0.022 C ATOM 41 C LIG 1 7.905 -0.909 -0.267 0.00 0.00 +0.004 C ATOM 42 C LIG 1 6.585 -0.767 0.523 0.00 0.00 +0.022 C ATOM 43 N LIG 1 4.654 -0.617 -1.005 0.00 0.00 -0.307 NA ATOM 44 H LIG 1 4.624 -1.541 -1.444 0.00 0.00 +0.123 HD ATOM 45 C LIG 1 4.064 0.380 -1.918 0.00 0.00 +0.131 C ATOM 46 F LIG 1 4.806 2.512 -2.577 0.00 0.00 -0.231 F ENDBRANCH 35 37 ENDBRANCH 30 33 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 9