REMARK Name = BDB019497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.241 0.987 0.782 0.00 0.00 -0.218 N ATOM 2 C LIG 1 1.643 -0.162 1.269 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.257 0.076 1.253 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -0.600 -0.958 1.702 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.060 -2.163 2.185 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.320 -2.394 2.201 0.00 0.00 -0.014 A ATOM 7 C LIG 1 0.090 1.405 0.767 0.00 0.00 +0.145 A ATOM 8 C LIG 1 2.178 -1.383 1.729 0.00 0.00 +0.037 A ATOM 9 C LIG 1 1.312 1.935 0.457 0.00 0.00 +0.158 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.869 -3.664 2.704 0.00 0.00 +0.003 A ATOM 11 C LIG 1 2.899 -3.698 3.654 0.00 0.00 +0.050 A ATOM 12 C LIG 1 3.389 -4.920 4.098 0.00 0.00 +0.142 A ATOM 13 F LIG 1 4.371 -4.961 5.007 0.00 0.00 -0.204 F ATOM 14 C LIG 1 2.851 -6.087 3.590 0.00 0.00 +0.149 A ATOM 15 N LIG 1 1.859 -6.110 2.671 0.00 0.00 -0.260 NA ATOM 16 C LIG 1 1.395 -4.904 2.256 0.00 0.00 +0.119 A ENDBRANCH 6 10 BRANCH 4 17 ATOM 17 C LIG 1 -2.074 -0.815 1.701 0.00 0.00 +0.245 C ATOM 18 N LIG 1 -2.610 -0.191 0.593 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -2.048 -0.240 -0.258 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -2.740 -1.266 2.622 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -4.043 -0.220 0.362 0.00 0.00 +0.149 C BRANCH 21 22 ATOM 22 C LIG 1 -4.407 0.844 -0.622 0.00 0.00 +0.075 A ATOM 23 C LIG 1 -3.819 0.736 -1.990 0.00 0.00 +0.257 A ATOM 24 O LIG 1 -2.994 -0.132 -2.266 0.00 0.00 -0.267 OA ATOM 25 N LIG 1 -4.223 1.669 -2.912 0.00 0.00 -0.326 N ATOM 26 H LIG 1 -3.816 1.576 -3.835 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 -5.107 2.690 -2.651 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -5.445 3.609 -3.783 0.00 0.00 +0.063 C ATOM 29 C LIG 1 -5.617 2.807 -1.416 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -5.237 1.874 -0.379 0.00 0.00 +0.132 A BRANCH 30 31 ATOM 31 O LIG 1 -5.872 2.051 0.832 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 -5.167 2.984 1.652 0.00 0.00 +0.277 C ENDBRANCH 30 31 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 17 BRANCH 1 33 ATOM 33 S LIG 1 3.897 1.135 0.398 0.00 0.00 +0.061 S ATOM 34 O LIG 1 4.086 2.519 0.011 0.00 0.00 -0.152 OA ATOM 35 O LIG 1 4.593 0.578 1.544 0.00 0.00 -0.152 OA BRANCH 33 36 ATOM 36 C LIG 1 4.267 0.113 -1.057 0.00 0.00 +0.112 C ATOM 37 C LIG 1 5.746 0.019 -1.363 0.00 0.00 +0.034 C ATOM 38 C LIG 1 5.024 -1.168 -0.784 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 C LIG 1 3.255 0.205 -2.156 0.00 0.00 +0.058 C BRANCH 39 41 ATOM 40 C LIG 1 3.607 1.479 -4.294 0.00 0.00 +0.004 C ATOM 41 C LIG 1 3.314 1.456 -2.987 0.00 0.00 -0.032 C ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 1 33 BRANCH 7 42 ATOM 42 O LIG 1 -1.039 2.108 0.596 0.00 0.00 -0.505 OA ATOM 43 H LIG 1 -1.815 1.583 0.872 0.00 0.00 +0.292 HD ENDBRANCH 7 42 TORSDOF 10