REMARK Name = BDB030191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.079 -0.734 0.463 0.00 0.00 +0.026 A ATOM 2 C LIG 1 -1.783 0.488 0.390 0.00 0.00 +0.081 A ATOM 3 C LIG 1 -1.117 1.678 0.749 0.00 0.00 +0.099 A ATOM 4 CL LIG 1 -1.935 3.209 0.767 0.00 0.00 -0.079 Cl ATOM 5 C LIG 1 0.213 1.646 1.184 0.00 0.00 +0.156 A ATOM 6 F LIG 1 0.816 2.797 1.529 0.00 0.00 -0.203 F ATOM 7 C LIG 1 0.907 0.442 1.281 0.00 0.00 +0.075 A ATOM 8 C LIG 1 0.251 -0.743 0.922 0.00 0.00 +0.028 A ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -3.333 -4.332 -2.087 0.00 0.00 +0.150 C ATOM 10 N LIG 1 -2.610 -3.588 -1.088 0.00 0.00 -0.339 N ATOM 11 C LIG 1 -2.292 -2.260 -1.143 0.00 0.00 +0.115 A ATOM 12 C LIG 1 -1.636 -2.006 0.043 0.00 0.00 +0.091 A ATOM 13 N LIG 1 -1.514 -3.156 0.784 0.00 0.00 -0.236 NA ATOM 14 C LIG 1 -2.115 -4.089 0.080 0.00 0.00 +0.199 A ENDBRANCH 1 12 BRANCH 2 15 ATOM 15 N LIG 1 -3.160 0.537 -0.010 0.00 0.00 -0.139 N ATOM 16 C LIG 1 -4.126 -0.154 0.717 0.00 0.00 +0.417 C ATOM 17 O LIG 1 -5.212 -0.521 0.283 0.00 0.00 -0.225 OA ATOM 18 C LIG 1 -3.449 1.172 -1.215 0.00 0.00 +0.417 C ATOM 19 O LIG 1 -2.601 1.408 -2.072 0.00 0.00 -0.225 OA BRANCH 16 20 ATOM 20 O LIG 1 -3.717 -0.389 2.000 0.00 0.00 -0.444 OA BRANCH 20 21 ATOM 21 C LIG 1 -4.570 -1.067 2.958 0.00 0.00 +0.107 C ATOM 22 C LIG 1 -4.882 -2.503 2.527 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.845 -0.261 3.228 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -3.737 -1.114 4.248 0.00 0.00 +0.055 C ENDBRANCH 20 21 ENDBRANCH 16 20 BRANCH 18 25 ATOM 25 O LIG 1 -4.762 1.499 -1.346 0.00 0.00 -0.444 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.268 2.158 -2.534 0.00 0.00 +0.107 C ATOM 27 C LIG 1 -4.637 3.543 -2.712 0.00 0.00 +0.055 C ATOM 28 C LIG 1 -6.771 2.334 -2.268 0.00 0.00 +0.055 C ATOM 29 C LIG 1 -5.090 1.280 -3.776 0.00 0.00 +0.055 C ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 2 15 BRANCH 7 30 ATOM 30 C LIG 1 2.321 0.358 1.745 0.00 0.00 +0.262 C ATOM 31 N LIG 1 2.928 1.535 2.159 0.00 0.00 -0.228 N ATOM 32 H LIG 1 2.535 2.423 1.837 0.00 0.00 +0.171 HD ATOM 33 O LIG 1 2.899 -0.726 1.736 0.00 0.00 -0.269 OA BRANCH 31 34 ATOM 34 N LIG 1 4.435 1.517 2.261 0.00 0.00 -0.112 NA ATOM 35 H LIG 1 4.845 1.896 3.120 0.00 0.00 +0.171 HD BRANCH 34 36 ATOM 36 S LIG 1 5.287 2.000 0.873 0.00 0.00 +0.045 S ATOM 37 O LIG 1 6.346 2.860 1.351 0.00 0.00 -0.157 OA ATOM 38 O LIG 1 4.310 2.464 -0.092 0.00 0.00 -0.157 OA BRANCH 36 39 ATOM 39 C LIG 1 5.973 0.431 0.341 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 C LIG 1 6.713 0.527 -1.004 0.00 0.00 +0.012 C ATOM 41 C LIG 1 7.985 1.393 -0.894 0.00 0.00 +0.005 C ATOM 42 C LIG 1 9.030 1.010 -1.935 0.00 0.00 +0.000 C ATOM 43 C LIG 1 9.499 -0.434 -1.757 0.00 0.00 +0.000 C ATOM 44 C LIG 1 8.420 -1.355 -1.184 0.00 0.00 +0.000 C ATOM 45 C LIG 1 7.020 -0.882 -1.554 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 7 30 TORSDOF 11